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        xmlns:nonsi="http://www.xml-cml.org/unit/nonSi/"
        xmlns:nonsi2="http://www.iochem-bd.org/unit/nonSi2/"
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        convention="convention:compchem"
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               </parameter>
               <parameter dictRef="cc:hostname">
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               </parameter>
               <parameter dictRef="cc:jobname">
                  <scalar dataType="xsd:string">STEFANO</scalar>
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               </parameter>
               <parameter dictRef="cc:version">
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                  <scalar dataType="xsd:string">26-Jan-2026</scalar>
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               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
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                  <scalar dataType="xsd:string">7-Dec-2021</scalar>
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               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">ES64L-G16RevC.02</scalar>
               </parameter>
            </parameterList>
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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">uwb97xd</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scrf=(smd,solvent=dichloromethane)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">nosymm</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=mixdef2svp</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">scf=xqc</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt=(CalcFC)</scalar>
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">freq</scalar>
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               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H20O2P2.C13H11N/c25-28(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-27(21-13-5-1-6-14-21)22-15-7-2-8-16-22;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-20H;1-10,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,19,57,68,4,6,15,17,53,55,64,66,2,3,13,14,51,52,62,63,1,12,50,61,72,49,23,48;33,44,29,31,40,42,27,28,38,39,26,37,25,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24);(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,28.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1H/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s23s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s24;/rC:2.8506,-.4746,-1.2055;3.5405,-1.3044,-2.1026;3.3709,.7803,-.861;4.7444,-.8843,-2.6441;3.1569,-2.2926,-2.3706;4.5701,1.1949,-1.4107;2.8258,1.4465,-.1808;5.2695,.371,-2.2933;5.29,-1.5299,-3.3361;4.9736,2.1813,-1.1499;6.2261,.6959,-2.7205;.458,-2.1757,-1.6084;.0409,-3.4725,-1.3172;.3765,-1.6818,-2.9268;-.4879,-4.2797,-2.3342;.1219,-3.8654,-.3003;-.1187,-2.516,-3.937;.7017,-.675,-3.1724;-.5519,-3.8116,-3.6347;-.8205,-5.2937,-2.0909;-.1632,-2.1339,-4.9641;-.9551,-4.4427,-4.4311;1.4852,-1.252,-.3576;-.2146,.5782,-1.0612;-1.4528,.5214,-1.3078;-2.2325,-.7358,-1.0605;-3.058,-1.2511,-2.0618;-2.1577,-1.3965,.1668;-3.7737,-2.4272,-1.8531;-3.1332,-.7366,-3.0281;-2.8932,-2.5618,.3921;-1.5091,-1.0073,.9548;-3.7028,-3.0789,-.6251;-4.4025,-2.8201,-2.6515;-2.8309,-3.0688,1.3581;-4.2816,-3.9874,-.4505;-2.1423,1.7271,-1.82;-3.4711,1.9936,-1.4655;-1.4273,2.6471,-2.6017;-4.0663,3.186,-1.8598;-4.0298,1.2772,-.8606;-2.0228,3.83,-3.0046;-.4052,2.4306,-2.8956;-3.3495,4.1077,-2.634;-5.0934,3.3988,-1.5755;-1.4675,4.5445,-3.6152;-3.8197,5.0415,-2.944;.8391,1.0161,1.7653;1.0599,-.517,1.0124;2.0137,.936,3.1294;1.9253,1.9828,4.0613;3.0214,-.0386,3.2479;2.8313,2.0479,5.1177;1.1555,2.7454,3.9691;3.9161,.0339,4.3181;3.0914,-.8467,2.5257;3.826,1.0737,5.2458;2.7593,2.8566,5.8499;4.6969,-.7251,4.4136;4.5353,1.1229,6.0762;-.8163,.8807,2.4169;-1.8151,1.7053,1.8841;-1.1369,-.0764,3.3885;-3.1282,1.5612,2.3115;-1.5536,2.4591,1.1281;-2.46,-.2151,3.8115;-.355,-.7099,3.8157;-3.4498,.5992,3.2686;-3.9097,2.205,1.8969;-2.7146,-.9597,4.5687;-4.4874,.4895,3.5947;1.0461,2.1852,.8572;.2358,1.4846,-1.2102;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/opt/share/sw/Gaussian16/g16/l1.exe "/mnt/sdb/scratch_gaussian/Gau-3303572.inp" -scrdir="/mnt/sdb/scratch_gaussian/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=int1NHsalt-pherot13_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=100GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p uwb97xd scrf=(smd,solvent=dichloromethane) nosymm guess=mix def2svp</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,18=20,19=15,26=3,38=1,57=2/1,3</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=2,72=9,74=-58,116=2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/13=-1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=9/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=4,10=90,11=11/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=1,31=1/2</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">7/10=1,25=1,30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/10=4,18=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=9,74=-58,116=2/1,2,3</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=9/2,8</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">prereaction</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="73">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 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 14.0030740 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 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 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 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="73">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/share/sw/Gaussian16/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 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 33 37 37 38 38 39 39 40 40 42 42 44 48 48 48 48 50 50 51 51 52 52 53 53 55 55 57 61 61 62 62 63 63 64 64 66 66 68 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 49 25 73 26 37 27 28 29 30 31 32 33 34 33 35 61 36 38 39 40 41 42 43 44 45 44 46 47 49 50 61 72 51 52 53 54 55 56 57 58 57 59 60 62 63 64 65 66 67 68 69 68 70 71 73</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="79">1.4033 1.4015 1.7854 1.3853 1.0934 1.3827 1.0971 1.4052 1.0924 1.3954 1.0972 1.0968 1.393 1.4102 1.8636 1.4019 1.0931 1.4005 1.0862 1.3837 1.0946 1.3991 1.0968 1.0932 1.6119 1.2637 1.0231 1.4999 1.4804 1.3963 1.3959 1.3924 1.0973 1.3963 1.0923 1.392 1.0896 1.3991 1.0928 2.4864 1.0913 1.4008 1.4031 1.3898 1.0915 1.3843 1.0853 1.4009 1.0867 1.4051 1.0917 1.0906 1.7222 1.8019 1.7841 1.4947 1.4043 1.4068 1.3933 1.0876 1.3969 1.086 1.3982 1.0933 1.3964 1.0931 1.0932 1.4006 1.4009 1.3884 1.0991 1.396 1.0933 1.3946 1.0942 1.3919 1.092 1.0931 2.3285</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="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 25 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 28 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 49 49 49 50 50 61 23 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 32 32 32 48 48 62 61 61 64 61 61 66 62 62 68 63 63 68 64 64 66 48 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 32 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 48 48 48 48 48 48 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 61 61 61 61 61 62 62 62 63 63 63 64 64 64 66 66 66 68 68 68 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 49 49 73 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 61 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 50 61 72 61 72 72 48 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 48 62 63 62 63 63 64 65 65 66 67 67 68 69 69 68 70 70 66 71 71 73 72</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="128">120.2724 114.9657 123.8541 119.8551 121.2408 118.8913 119.518 120.7746 119.6896 119.873 120.1628 119.9622 120.6065 119.6029 119.7906 119.8693 119.5595 120.5708 120.2782 119.087 119.0605 119.8155 120.4535 119.731 119.0857 121.2472 119.6624 120.3029 119.1216 120.5503 120.3466 118.8343 120.8188 120.1284 120.4306 119.4339 108.5809 114.0091 130.6196 116.2766 120.9828 119.1626 119.8405 119.8984 120.9214 119.1767 120.5379 119.9306 119.5241 120.5764 119.8313 119.5878 120.0972 119.4307 120.4617 119.7309 119.987 120.2813 149.3437 119.8549 120.2595 119.8841 120.6115 119.3025 119.9763 119.8449 120.0612 120.0773 120.2122 120.0005 119.7869 120.1389 119.9025 119.9556 119.8866 120.2141 119.8978 119.9217 119.9872 120.0904 101.9937 102.185 114.3866 108.964 113.8519 114.1895 144.2282 115.3522 124.1559 120.3721 119.8081 120.7349 119.457 119.1668 120.3749 120.4497 119.9666 119.9696 120.0622 120.4183 119.2382 120.338 120.2576 119.9883 119.7539 95.8186 91.4138 79.94 118.5564 121.1644 120.1887 119.7503 119.7264 120.5229 119.667 120.2104 120.1224 120.0654 119.8541 120.0804 119.8434 119.9197 120.2367 120.4789 119.528 119.9928 104.8263 106.8859</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="196">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="196">3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 73 73 25 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 26 31 27 27 34 34 28 28 35 35 28 28 28 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 50 61 72 49 49 61 61 72 72 49 49 49 50 50 50 72 72 72 49 50 61 48 48 52 52 48 48 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 59 32 32 48 48 63 63 32 32 48 48 62 62 61 61 65 65 61 61 67 67 62 62 69 69 63 63 70 70 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="196">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 61 61 61 61 61 61 61 61 61 61 61 61 62 62 62 62 63 63 63 63 64 64 64 64 66 66 66 66 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="196">2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 49 49 25 25 73 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 33 33 33 33 33 33 33 33 61 61 61 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 49 49 49 50 50 50 50 50 50 61 61 61 61 61 61 61 61 61 72 72 72 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 62 62 62 62 62 62 63 63 63 63 63 63 64 64 64 64 66 66 66 66 68 68 68 68 68 68 68 68 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="196">4 5 4 5 6 7 6 7 12 49 12 49 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 49 1 49 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 48 48 26 37 72 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 61 61 31 36 31 36 29 36 29 36 48 62 63 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 23 23 23 51 52 51 52 51 52 32 62 63 32 62 63 32 62 63 73 73 73 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 64 65 64 65 64 65 66 67 66 67 66 67 68 69 68 69 68 70 68 70 66 71 66 71 64 71 64 71 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="196">0.367 179.0517 -169.1422 9.5425 -0.0611 178.3992 168.4743 -13.0655 -47.0319 158.5957 143.883 -10.4893 -0.0356 179.459 -178.7511 0.7434 -0.5791 179.3845 -179.0562 0.9074 -0.5975 179.6363 179.907 0.1408 0.911 -179.3252 -179.0525 0.7113 -1.3315 178.7374 -166.894 13.1749 -0.4941 -179.698 165.0722 -14.1318 134.3202 -77.0469 -31.4197 117.2132 2.369 -179.4485 -177.6994 0.4831 1.3149 -178.8956 -179.4683 0.3212 -1.5554 179.4187 -179.7118 1.2623 -0.2978 178.7378 179.9169 -1.0475 39.4927 -107.8157 -176.9039 1.7329 117.7225 -130.1409 50.5451 51.2314 -128.0826 -146.0351 30.1568 32.6176 -151.1905 179.1209 0.1159 -1.5531 179.4419 179.5946 -1.1802 0.2757 179.5009 1.9543 -179.2131 -179.0367 -0.2041 0.5983 -179.7235 -178.6288 1.0495 54.7363 -126.0308 -1.0596 178.5008 -179.88 -0.3197 -0.2074 -179.7694 -179.8847 0.5533 -116.6219 2.2701 122.6997 174.4534 -4.0662 -1.7129 179.7675 -175.0418 5.1778 1.1747 -178.6057 1.3482 -179.288 179.8676 -0.7686 -0.2681 -179.8259 179.5127 -0.0451 -0.4442 179.8568 -179.8077 0.4934 -0.0994 179.5992 179.4598 -0.8416 -119.6109 127.6984 3.77 -170.8751 13.1038 -63.3476 120.6313 65.383 -110.638 -19.1384 -113.9393 62.6073 -126.5357 138.6634 -44.79 104.9219 10.121 -173.3324 35.4715 152.2091 -81.7667 -176.9112 3.1416 -0.7273 179.3255 177.0505 -4.0107 1.2185 -179.8427 0.103 -179.4427 -179.9492 0.5052 -1.0966 179.7497 179.9654 0.8117 0.0188 -179.8326 179.5641 -0.2874 0.4864 -179.6618 179.6307 -0.5175 78.462 -101.3143 175.8673 -3.909 -0.7141 179.5096 -84.9792 95.1911 -175.7262 4.4442 0.7645 -179.0651 0.0568 179.9536 179.8313 -0.2719 -0.1585 -179.9896 179.6713 -0.1599 0.5519 -179.6587 -179.3446 0.4448 -0.4994 179.7122 179.3312 -0.4571 7.6749</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="196">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="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">73</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <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 68 out of a maximum of 413</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="213">0.00006 0.00213 0.00319 0.00474 0.00627 0.00792 0.00972 0.01048 0.01208 0.01274 0.01347 0.01446 0.01527 0.01602 0.01631 0.01665 0.01767 0.01779 0.01800 0.01822 0.01835 0.01841 0.01849 0.01857 0.01878 0.01901 0.01928 0.02048 0.02103 0.02153 0.02216 0.02284 0.02298 0.02338 0.02381 0.02406 0.02470 0.02483 0.02523 0.02533 0.02590 0.02611 0.02645 0.02646 0.02655 0.02694 0.02712 0.02758 0.02820 0.02838 0.02855 0.02876 0.02890 0.02920 0.02981 0.02996 0.03000 0.03013 0.03017 0.03023 0.03028 0.03037 0.03054 0.03241 0.03269 0.03416 0.03503 0.03834 0.04772 0.05607 0.06273 0.07259 0.07756 0.10480 0.10716 0.10734 0.10757 0.10796 0.10816 0.10837 0.10844 0.11142 0.11352 0.11372 0.11449 0.11520 0.11598 0.11700 0.11772 0.11832 0.11908 0.12012 0.12094 0.12104 0.12134 0.12151 0.12205 0.12214 0.12259 0.12349 0.12533 0.12646 0.12759 0.12812 0.13046 0.14666 0.15187 0.15446 0.16192 0.16611 0.17450 0.17686 0.18296 0.18384 0.18787 0.18926 0.18987 0.19120 0.19149 0.19189 0.19232 0.19286 0.19302 0.19318 0.19335 0.19538 0.19940 0.20024 0.20487 0.21300 0.22512 0.22673 0.23907 0.25189 0.26064 0.27985 0.28197 0.28277 0.28767 0.29110 0.29353 0.29708 0.31236 0.33137 0.35096 0.35180 0.35283 0.35351 0.35565 0.35639 0.35725 0.35848 0.36087 0.36101 0.36309 0.36317 0.36341 0.36359 0.36379 0.36392 0.36429 0.36495 0.36581 0.36610 0.36662 0.36729 0.36820 0.36829 0.37009 0.37069 0.37637 0.37658 0.37827 0.38256 0.38915 0.40108 0.41157 0.41601 0.42086 0.42506 0.42614 0.42923 0.43027 0.43234 0.43439 0.44022 0.44412 0.44578 0.45121 0.45591 0.47812 0.47869 0.48206 0.48644 0.48802 0.48930 0.48957 0.49124 0.49320 0.49591 0.49744 0.49894 0.52163 0.52221 0.52773 0.53254 0.53687 0.54637 0.55577 0.66007 0.76577 0.79883 1.42736</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-3.06557082e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000044 0.000005 0.001523 0.000319</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.545307e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="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 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 33 37 37 38 38 39 39 40 40 42 42 44 48 48 48 48 50 50 51 51 52 52 53 53 55 55 57 61 61 62 62 63 63 64 64 66 66 68 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 49 25 73 26 37 27 28 29 30 31 32 33 34 33 35 61 36 38 39 40 41 42 43 44 45 44 46 47 49 50 61 72 51 52 53 54 55 56 57 58 57 59 60 62 63 64 65 66 67 68 69 68 70 71 73</array>
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 25 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 28 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 49 49 49 50 50 61 23 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 32 32 32 48 48 62 61 61 64 61 61 66 62 62 68 63 63 68 64 64 66 48 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 32 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 48 48 48 48 48 48 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 61 61 61 61 61 62 62 62 63 63 63 64 64 64 66 66 66 68 68 68 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 49 49 73 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 61 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 50 61 72 61 72 72 48 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 48 62 63 62 63 63 64 65 65 66 67 67 68 69 69 68 70 70 66 71 71 73 72</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="195">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="195">3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 73 73 25 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 26 31 27 27 34 34 28 28 35 35 28 28 28 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 50 61 72 49 49 61 61 72 72 49 49 49 50 50 50 72 72 72 49 50 61 48 48 52 52 48 48 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 59 32 32 48 48 63 63 32 32 48 48 62 62 61 61 65 65 61 61 67 67 62 62 69 69 63 63 70 70</array>
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                        <array dataType="xsd:integer" dictRef="g:atom4" size="195">4 5 4 5 6 7 6 7 12 49 12 49 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 49 1 49 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 48 48 26 37 72 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 61 61 31 36 31 36 29 36 29 36 48 62 63 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 23 23 23 51 52 51 52 51 52 32 62 63 32 62 63 32 62 63 73 73 73 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 64 65 64 65 64 65 66 67 66 67 66 67 68 69 68 69 68 70 68 70 66 71 66 71 64 71 64 71</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="195">-3.3393 176.0188 -177.0614 2.2968 2.7953 -179.6008 176.3147 -6.0813 -45.8457 172.3245 140.4744 -1.3554 1.7479 -179.0424 -177.6211 1.5886 -0.6655 178.8939 -178.2951 1.2643 0.3546 179.6754 -178.8487 0.4721 -0.9064 179.7729 179.5382 0.2176 -0.614 179.2271 -175.5422 4.2989 -0.3521 178.3552 174.298 -6.9946 175.7717 -41.596 0.932 143.5644 1.217 -179.2713 -178.6249 0.8868 0.7143 179.5084 -178.0086 0.7855 -0.8657 179.5065 179.6257 -0.002 -0.1142 179.5138 -178.8994 0.7287 50.5732 -93.9519 -174.7978 5.4819 148.7687 -153.1031 25.9189 26.624 -154.3541 -133.831 44.2424 46.4482 -135.4784 179.0981 -0.1408 0.0743 -179.1646 179.9777 0.1204 -0.9742 179.1685 0.8076 -179.4765 -179.9491 -0.2333 0.9914 -179.2889 -179.1537 0.566 29.3201 -150.5373 -0.796 179.2637 179.4893 -0.451 -0.1 179.8402 -179.8182 0.122 -66.633 48.3237 173.3097 177.2275 -1.9475 -0.8415 179.9834 -177.9998 2.6459 0.1202 -179.2341 0.9438 -179.106 -179.8815 0.0687 0.5016 -179.3995 179.8542 -0.047 -0.317 179.5257 179.733 -0.4243 -0.4045 179.7529 179.4961 -0.3465 -158.3837 88.9775 -36.8853 -136.4022 48.242 -27.7525 156.8917 104.7895 -70.5663 -45.2945 -132.8427 48.1649 -149.2866 123.1651 -55.8272 78.2314 -9.3169 171.6908 49.6603 160.3423 -69.9829 -175.8413 4.2717 -0.5157 179.5972 175.9052 -4.2821 0.5398 -179.6475 0.1541 -179.7891 -179.9579 0.0989 -0.2016 179.7451 179.9845 -0.0687 0.184 -179.8634 -179.8732 0.0794 -0.1599 179.8875 179.8936 -0.0591 69.5447 -109.9669 -178.9789 1.5095 0.022 -179.4896 -67.2834 113.1253 179.3482 -0.2431 0.3806 -179.2107 -0.3423 -179.9479 179.1655 -0.4401 -0.4617 179.7123 179.1323 -0.6936 0.2615 -179.6697 179.8655 -0.0657 0.1443 -179.9244 179.9696 -0.0991</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="195">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0765559401</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">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
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                           <bond atomRefs2="a27 a29" order="S"/>
                           <bond atomRefs2="a28 a32" order="S"/>
                           <bond atomRefs2="a28 a31" order="S"/>
                           <bond atomRefs2="a29 a33" order="S"/>
                           <bond atomRefs2="a29 a34" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a35" order="S"/>
                           <bond atomRefs2="a33 a36" order="S"/>
                           <bond atomRefs2="a37 a38" order="S"/>
                           <bond atomRefs2="a37 a39" order="S"/>
                           <bond atomRefs2="a38 a41" order="S"/>
                           <bond atomRefs2="a38 a40" order="S"/>
                           <bond atomRefs2="a39 a43" order="S"/>
                           <bond atomRefs2="a39 a42" order="S"/>
                           <bond atomRefs2="a40 a44" order="S"/>
                           <bond atomRefs2="a40 a45" order="S"/>
                           <bond atomRefs2="a42 a46" order="S"/>
                           <bond atomRefs2="a42 a44" order="S"/>
                           <bond atomRefs2="a44 a47" order="S"/>
                           <bond atomRefs2="a48 a72" order="S"/>
                           <bond atomRefs2="a48 a50" order="S"/>
                           <bond atomRefs2="a48 a49" order="S"/>
                           <bond atomRefs2="a48 a61" order="S"/>
                           <bond atomRefs2="a50 a51" order="S"/>
                           <bond atomRefs2="a50 a52" order="S"/>
                           <bond atomRefs2="a51 a54" order="S"/>
                           <bond atomRefs2="a51 a53" order="S"/>
                           <bond atomRefs2="a52 a55" order="S"/>
                           <bond atomRefs2="a52 a56" order="S"/>
                           <bond atomRefs2="a53 a58" order="S"/>
                           <bond atomRefs2="a53 a57" order="S"/>
                           <bond atomRefs2="a55 a57" order="S"/>
                           <bond atomRefs2="a55 a59" order="S"/>
                           <bond atomRefs2="a57 a60" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a63" order="S"/>
                           <bond atomRefs2="a62 a65" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a63 a66" order="S"/>
                           <bond atomRefs2="a63 a67" order="S"/>
                           <bond atomRefs2="a64 a69" order="S"/>
                           <bond atomRefs2="a64 a68" order="S"/>
                           <bond atomRefs2="a66 a70" order="S"/>
                           <bond atomRefs2="a66 a68" order="S"/>
                           <bond atomRefs2="a68 a71" order="S"/>
                        </bondArray>
                        <formula concise="C37H31NO2P2"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">552.3489219999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H20O2P2.C13H11N/c25-28(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-27(21-13-5-1-6-14-21)22-15-7-2-8-16-22;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-20H;1-10,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,19,57,68,4,6,15,17,53,55,64,66,2,3,13,14,51,52,62,63,1,12,50,61,72,49,23,48;33,44,29,31,40,42,27,28,38,39,26,37,25,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24);(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,28.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1H/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s23s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s24;/rC:2.8507,-.4746,-1.2055;3.5405,-1.3044,-2.1026;3.3709,.7803,-.861;4.7444,-.8843,-2.6441;3.1569,-2.2926,-2.3706;4.57,1.1949,-1.4107;2.8258,1.4465,-.1808;5.2695,.371,-2.2933;5.29,-1.5299,-3.3361;4.9736,2.1813,-1.1499;6.2261,.6959,-2.7205;.458,-2.1757,-1.6084;.0409,-3.4725,-1.3172;.3765,-1.6818,-2.9268;-.4879,-4.2797,-2.3342;.1219,-3.8654,-.3003;-.1187,-2.516,-3.937;.7017,-.675,-3.1724;-.5519,-3.8116,-3.6347;-.8205,-5.2937,-2.0909;-.1632,-2.1339,-4.964;-.9551,-4.4427,-4.4311;1.4852,-1.252,-.3576;-.2146,.5781,-1.0612;-1.4528,.5214,-1.3078;-2.2325,-.7358,-1.0605;-3.058,-1.2511,-2.0618;-2.1577,-1.3965,.1668;-3.7737,-2.4272,-1.8531;-3.1332,-.7366,-3.0281;-2.8932,-2.5618,.3921;-1.5091,-1.0073,.9548;-3.7028,-3.0789,-.6251;-4.4025,-2.8201,-2.6515;-2.8309,-3.0688,1.3581;-4.2816,-3.9874,-.4505;-2.1423,1.7271,-1.82;-3.4711,1.9936,-1.4655;-1.4273,2.647,-2.6017;-4.0663,3.186,-1.8598;-4.0298,1.2772,-.8606;-2.0228,3.83,-3.0046;-.4052,2.4306,-2.8956;-3.3495,4.1077,-2.6339;-5.0934,3.3988,-1.5755;-1.4675,4.5445,-3.6152;-3.8197,5.0415,-2.944;.8391,1.0161,1.7653;1.0599,-.517,1.0124;2.0137,.936,3.1294;1.9253,1.9828,4.0613;3.0214,-.0386,3.2478;2.8313,2.0479,5.1177;1.1555,2.7454,3.9691;3.9161,.0339,4.3181;3.0914,-.8467,2.5257;3.826,1.0737,5.2458;2.7593,2.8566,5.85;4.6969,-.7251,4.4136;4.5353,1.1229,6.0762;-.8163,.8807,2.4169;-1.8151,1.7053,1.8841;-1.1369,-.0764,3.3885;-3.1282,1.5612,2.3115;-1.5536,2.4591,1.1281;-2.46,-.2151,3.8115;-.355,-.7099,3.8157;-3.4498,.5992,3.2686;-3.9097,2.205,1.8969;-2.7146,-.9597,4.5687;-4.4874,.4895,3.5947;1.0461,2.1852,.8572;.2358,1.4846,-1.2102;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0932343 0.0763917 0.0619199</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">1.7826 -4.0287 -1.2434</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.5776</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-190.6306 -214.2535 -192.5492</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-2.6681 0.2833 7.0399</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">8.5138 -15.1091 6.5952 -2.6681 0.2833 7.0399</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">83.1946 -64.7708 59.4038 -65.4891 20.0438 0.4003 74.5742 -4.5045 -67.6185 18.3325</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="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.468922"
                                 y3="0.182474"
                                 z3="-1.500669">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="2.800036"
                                 y3="-0.310255"
                                 z3="-2.77751">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.695303"
                                 y3="1.530774"
                                 z3="-1.174773">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.289681"
                                 y3="0.56618"
                                 z3="-3.73954">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.688767"
                                 y3="-1.368903"
                                 z3="-3.021205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="3.196565"
                                 y3="2.38868"
                                 z3="-2.1476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.446659"
                                 y3="1.918104"
                                 z3="-0.18367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="3.48455"
                                 y3="1.913283"
                                 z3="-3.428133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="3.532491"
                                 y3="0.190444"
                                 z3="-4.735176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="3.356226"
                                 y3="3.440333"
                                 z3="-1.902591">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.874411"
                                 y3="2.595475"
                                 z3="-4.186567">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.7157"
                                 y3="-2.216509"
                                 z3="-0.686693">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.403044"
                                 y3="-3.155599"
                                 z3="0.310721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.17209"
                                 y3="-2.333706"
                                 z3="-1.97505">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.463579"
                                 y3="-4.201133"
                                 z3="0.015779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.836763"
                                 y3="-3.070066"
                                 z3="1.309123">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.677233"
                                 y3="-3.39691"
                                 z3="-2.259445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.390033"
                                 y3="-1.593021"
                                 z3="-2.74585">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.995486"
                                 y3="-4.326663"
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C24H20O2P2.C13H11N/c25-28(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-27(21-13-5-1-6-14-21)22-15-7-2-8-16-22;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-20H;1-10,14H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,19,57,68,4,6,15,17,53,55,64,66,2,3,13,14,51,52,62,63,1,12,50,61,72,49,23,48;33,44,29,31,40,42,27,28,38,39,26,37,25,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24);(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,28.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1H/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s23s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s24;/rC:2.4689,.1825,-1.5007;2.8,-.3103,-2.7775;2.6953,1.5308,-1.1748;3.2897,.5662,-3.7395;2.6888,-1.3689,-3.0212;3.1966,2.3887,-2.1476;2.4467,1.9181,-.1837;3.4846,1.9133,-3.4281;3.5325,.1904,-4.7352;3.3562,3.4403,-1.9026;3.8744,2.5955,-4.1866;.7157,-2.2165,-.6867;.403,-3.1556,.3107;.1721,-2.3337,-1.975;-.4636,-4.2011,.0158;.8368,-3.0701,1.3091;-.6772,-3.3969,-2.2594;.39,-1.593,-2.7458;-.9955,-4.3267,-1.269;-.7187,-4.9261,.7908;-1.1089,-3.4878,-3.2577;-1.6698,-5.1541,-1.4993;1.9227,-.9795,-.2757;-.4292,.754,-.6556;-1.4173,.7863,-1.4687;-2.3912,-.3409,-1.4784;-3.1264,-.6692,-2.6259;-2.5637,-1.1067,-.3175;-4.0168,-1.7418,-2.6091;-2.9954,-.0926,-3.544;-3.4657,-2.1647,-.2961;-1.9807,-.8573,.5684;-4.1944,-2.4861,-1.4428;-4.5781,-1.994,-3.5116;-3.5977,-2.7453,.6198;-4.9015,-3.3189,-1.4277;-1.6147,1.9267,-2.4146;-2.8659,2.5338,-2.5835;-.5103,2.425,-3.1194;-3.0035,3.6321,-3.4303;-3.7334,2.1533,-2.0392;-.6532,3.5135,-3.9768;.4663,1.948,-3.0018;-1.8996,4.1216,-4.1304;-3.9796,4.1087,-3.545;.2129,3.8867,-4.5282;-2.0122,4.9778,-4.7994;1.0925,.8044,2.1785;1.7476,-.397,1.188;2.2168,.6125,3.5718;1.7248,.6179,4.8821;3.5986,.5559,3.3398;2.613,.5558,5.9554;.6497,.6684,5.0715;4.4786,.4937,4.4159;3.9885,.5572,2.3188;3.986,.492,5.7229;2.228,.5566,6.9771;5.5544,.4454,4.2346;4.6794,.4412,6.5655;-.5298,.1877,2.6276;-1.6186,1.0592,2.5193;-.7087,-1.1206,3.0947;-2.89,.6184,2.8807;-1.4674,2.074,2.146;-1.9839,-1.556,3.4458;.1437,-1.7976,3.1915;-3.0717,-.6864,3.3398;-3.7428,1.2949,2.797;-2.1294,-2.5765,3.806;-4.0707,-1.0306,3.6172;1.1126,2.1408,1.5186;.1048,1.6261,-.6979;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1009600 0.0716732 0.0605583</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=   770   767   767   770   770 MxSgAt=    73 MxSgA2=    73.</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=   765   762   762   765   765 MxSgAt=    73 MxSgA2=    73.</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">0.7582</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    73.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     74 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <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=11111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   8.9300, EpsInf=   2.0283)</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 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">22252 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=   13421772800 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   222 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     0.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  0 Test12= 1.83D-13 1.00D-09 XBig12= 2.39D-01 7.26D-02.</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">217 vectors produced by pass  1 Test12= 1.83D-13 1.00D-09 XBig12= 2.45D-02 1.96D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  2 Test12= 1.83D-13 1.00D-09 XBig12= 8.01D-04 6.28D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  3 Test12= 1.83D-13 1.00D-09 XBig12= 2.30D-05 6.15D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  4 Test12= 1.83D-13 1.00D-09 XBig12= 3.47D-07 7.58D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  5 Test12= 1.83D-13 1.00D-09 XBig12= 3.71D-09 5.56D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">215 vectors produced by pass  6 Test12= 1.83D-13 1.00D-09 XBig12= 3.80D-11 4.98D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">128 vectors produced by pass  7 Test12= 1.83D-13 1.00D-09 XBig12= 3.66D-13 3.72D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">19 vectors produced by pass  8 Test12= 1.83D-13 1.00D-09 XBig12= 4.41D-15 3.59D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">12 vectors produced by pass  9 Test12= 1.83D-13 1.00D-09 XBig12= 7.66D-15 3.78D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 10 Test12= 1.83D-13 1.00D-09 XBig12= 3.24D-15 2.91D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 11 Test12= 1.83D-13 1.00D-09 XBig12= 5.27D-15 4.40D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 12 Test12= 1.83D-13 1.00D-09 XBig12= 2.20D-15 1.67D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 13 Test12= 1.83D-13 1.00D-09 XBig12= 2.62D-15 1.84D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 14 Test12= 1.83D-13 1.00D-09 XBig12= 2.64D-15 1.72D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 6.11D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1697 with   222 vectors.</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">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">503.249 22.071 512.607 1.278 -20.429 472.435</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="73">C C C C H C H C H H H C C C C H C H C H H H P N C C C C C H C H C H H H C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H O H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="73">13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.00788 0.01382 0.01494 -0.01240 -0.00114 -0.00905 -0.00099 0.01566 0.00056 0.00059 -0.00128 0.07717 0.00243 0.01706 -0.00165 -0.00003 0.00706 0.00002 0.00115 0.00000 0.00067 -0.00010 0.60826 0.05226 0.00020 0.00148 -0.00026 -0.00017 0.00002 0.00001 0.00016 0.00000 -0.00004 -0.00000 0.00000 0.00000 0.00248 0.00012 -0.00009 0.00002 0.00000 -0.00009 -0.00001 0.00010 0.00001 0.00001 -0.00001 0.01919 0.22737 -0.00075 -0.00015 -0.00027 -0.00003 -0.00000 -0.00005 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00436 0.00033 0.00037 -0.00016 -0.00001 -0.00011 0.00001 0.00043 0.00003 0.00003 -0.00003 0.00527 0.00007</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">8.85538 15.53753 16.79790 -13.94360 -5.09002 -10.17312 -4.43166 17.60186 2.51319 2.62350 -5.70669 86.75339 2.73353 19.17578 -1.85823 -0.14980 7.93969 0.10633 1.29649 0.01226 3.01500 -0.44772 1101.61768 16.88485 0.22484 1.66569 -0.29731 -0.19535 0.02060 0.04190 0.17477 0.02148 -0.04519 -0.00717 0.00389 0.01714 2.79098 0.13043 -0.09796 0.02329 0.00121 -0.09921 -0.03916 0.11765 0.03083 0.02814 -0.03964 34.75635 -137.82863 -0.84793 -0.17263 -0.30661 -0.03595 -0.00980 -0.05107 0.02635 0.00829 -0.00195 0.00261 -0.00569 4.90275 0.37478 0.42126 -0.18241 -0.05351 -0.11887 0.04410 0.47801 0.12677 0.12540 -0.15035 -3.19345 0.33451</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">3.15982 5.54418 5.99391 -4.97542 -1.81624 -3.63002 -1.58133 6.28078 0.89677 0.93613 -2.03629 30.95577 0.97539 6.84239 -0.66306 -0.05345 2.83308 0.03794 0.46262 0.00437 1.07583 -0.15976 393.08458 6.02493 0.08023 0.59436 -0.10609 -0.06971 0.00735 0.01495 0.06236 0.00766 -0.01612 -0.00256 0.00139 0.00611 0.99589 0.04654 -0.03495 0.00831 0.00043 -0.03540 -0.01397 0.04198 0.01100 0.01004 -0.01414 12.40193 -49.18068 -0.30256 -0.06160 -0.10941 -0.01283 -0.00350 -0.01822 0.00940 0.00296 -0.00070 0.00093 -0.00203 1.74942 0.13373 0.15032 -0.06509 -0.01909 -0.04242 0.01574 0.17057 0.04523 0.04474 -0.05365 -1.13950 0.11936</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">2.95384 5.18276 5.60318 -4.65109 -1.69785 -3.39339 -1.47824 5.87135 0.83831 0.87511 -1.90355 28.93782 0.91181 6.39635 -0.61984 -0.04997 2.64840 0.03547 0.43246 0.00409 1.00570 -0.14934 367.46011 5.63218 0.07500 0.55562 -0.09917 -0.06516 0.00687 0.01398 0.05830 0.00716 -0.01507 -0.00239 0.00130 0.00572 0.93097 0.04351 -0.03268 0.00777 0.00041 -0.03309 -0.01306 0.03924 0.01028 0.00939 -0.01322 11.59347 -45.97468 -0.28284 -0.05758 -0.10227 -0.01199 -0.00327 -0.01703 0.00879 0.00277 -0.00065 0.00087 -0.00190 1.63538 0.12501 0.14052 -0.06084 -0.01785 -0.03965 0.01471 0.15945 0.04229 0.04183 -0.05015 -1.06522 0.11158</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="73">-0.020601 -0.013447 0.004208 0.007482 -0.003046 0.011407 -0.003693 -0.011883 0.001352 0.000948 0.005658 -0.002579 0.008673 -0.016289 -0.002121 -0.000503 -0.007834 -0.003137 0.003842 -0.000341 -0.001388 -0.000444 -0.502256 -0.007302 0.005968 0.003951 0.001529 0.003868 0.001326 0.001056 0.002258 0.004259 0.001211 0.000766 0.001435 0.000784 0.000683 0.000102 -0.000121 0.000244 0.000804 0.000029 -0.000581 -0.000170 0.000246 -0.000153 0.000001 -0.036492 -0.027403 -0.001787 -0.000721 -0.001119 -0.000448 -0.000697 -0.000379 -0.001218 -0.000319 -0.000299 -0.000091 -0.000181 0.004905 -0.000160 -0.000777 0.001313 0.000137 0.001192 -0.000676 -0.000695 0.000415 0.000241 0.000509 -0.034262 -0.001391</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="73">0.021289 -0.022864 -0.027516 0.009487 0.000191 0.005873 0.003245 -0.023488 -0.000388 -0.000165 -0.004610 -0.036624 -0.001997 -0.016624 0.001649 0.004769 0.000170 -0.001495 -0.001475 0.000910 -0.000806 0.000097 0.607184 0.024112 -0.001699 -0.001675 -0.000905 -0.001869 -0.000721 -0.000733 -0.001102 -0.002441 -0.000571 -0.000438 -0.000741 -0.000299 0.000424 0.000099 0.000260 0.000195 -0.000311 0.000313 0.000687 0.000071 -0.000009 0.000293 0.000158 0.042910 0.139131 0.000023 0.000229 -0.001216 -0.000086 0.000276 -0.000646 -0.002982 -0.000264 -0.000026 -0.000715 -0.000224 -0.003829 -0.000326 0.000263 -0.000559 0.000510 -0.000905 -0.001084 0.000086 -0.000116 -0.000506 -0.000362 0.047257 0.005413</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="73">-0.000688 0.036311 0.023308 -0.016969 0.002855 -0.017279 0.000449 0.035371 -0.000964 -0.000782 -0.001048 0.039203 -0.006677 0.032913 0.000472 -0.004266 0.007664 0.004633 -0.002368 -0.000569 0.002194 0.000347 -0.104928 -0.016810 -0.004269 -0.002276 -0.000624 -0.001999 -0.000605 -0.000323 -0.001156 -0.001819 -0.000640 -0.000329 -0.000694 -0.000485 -0.001106 -0.000202 -0.000140 -0.000440 -0.000493 -0.000342 -0.000105 0.000099 -0.000238 -0.000140 -0.000159 -0.006418 -0.111727 0.001764 0.000492 0.002335 0.000534 0.000422 0.001025 0.004200 0.000583 0.000325 0.000806 0.000405 -0.001076 0.000486 0.000514 -0.000754 -0.000647 -0.000287 0.001760 0.000609 -0.000299 0.000266 -0.000147 -0.012995 -0.004022</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="73">0.035316 -0.024142 -0.015795 0.015297 0.001077 0.011645 -0.000369 -0.026025 0.002065 0.000256 0.002355 0.033559 0.002688 0.000859 0.004022 0.008214 0.000631 0.000579 -0.002576 0.001386 0.000025 0.000645 -0.846758 -0.043932 -0.001104 -0.000181 -0.000066 -0.000439 0.000304 -0.000322 0.000720 -0.000961 0.000801 0.000267 0.000824 0.000537 -0.002793 -0.000954 -0.000669 -0.000549 -0.000597 -0.000575 -0.000859 -0.000288 -0.000329 -0.000341 -0.000302 -0.016149 -0.159283 0.000148 0.000283 0.000659 0.000126 -0.000048 0.000324 0.001236 0.000257 0.000086 0.000180 0.000139 -0.002594 -0.000400 0.000591 -0.000732 -0.001307 -0.000348 -0.000467 0.000037 -0.000465 -0.000086 -0.000123 -0.005944 -0.000003</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="73">-0.051863 0.043584 0.051954 -0.026495 -0.003217 -0.020258 -0.001573 0.049228 -0.001411 -0.001716 -0.002708 0.072352 0.006435 -0.012888 0.003055 0.000642 0.000245 0.001049 -0.000135 0.000783 0.001114 0.000750 0.616406 0.015468 0.006137 -0.000044 0.000970 -0.000500 0.000449 0.000982 -0.000619 -0.002376 0.000189 0.000424 -0.000879 0.000020 0.001749 -0.000250 0.000973 0.000066 0.000073 0.000182 0.000547 0.000411 0.000083 0.000188 0.000133 -0.008307 0.003723 0.000569 0.000205 0.001670 0.000267 -0.000066 0.000967 0.004540 0.000424 0.000130 0.001017 0.000343 -0.006342 0.000555 -0.000891 -0.000881 -0.000463 -0.001226 -0.001655 -0.000294 -0.000344 -0.000731 -0.000480 -0.001842 0.000715</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="73">-0.013278 -0.043624 -0.022739 0.019413 0.003553 0.017607 0.003441 -0.045938 -0.000444 0.000319 -0.003437 0.040787 0.003234 0.000224 0.000741 0.000413 0.009029 -0.003962 0.002663 0.001020 -0.000081 0.001407 -1.192813 -0.020583 -0.002848 -0.000386 -0.000034 -0.000263 0.000134 -0.000082 -0.000106 0.000417 -0.000050 0.000105 -0.000297 0.000007 -0.001749 0.000430 -0.000515 -0.000150 -0.000063 -0.000573 -0.001253 0.000174 -0.000065 -0.000361 -0.000141 0.052945 -0.019006 0.002228 0.001110 0.001850 0.000654 0.000990 0.000660 0.002593 0.000471 0.000443 0.000268 0.000296 0.000775 0.002170 0.002159 -0.000623 0.000419 -0.000663 0.000439 0.002124 0.000154 0.000046 0.000186 0.041650 -0.002472</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">0.7919 -0.2294 0.5659 -0.2136 0.7642 0.6086 0.572 0.6029 -0.5562</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0679 8.0E-4 0.067</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.11 0.113 8.997</vector3>
                     <vector3 dictRef="g:coupling.g">-3.251 0.04 3.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.039 0.038 3.001</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1002 0.9003 0.4237 0.8861 0.113 -0.4495 0.4526 -0.4204 0.7864</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0461 -0.0386 0.0847</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.184 -5.185 11.368</vector3>
                     <vector3 dictRef="g:coupling.g">-2.206 -1.85 4.056</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.063 -1.729 3.792</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">-0.6331 0.4009 0.6622 0.4723 0.8778 -0.08 0.6133 -0.2621 0.7451</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0401 -0.0339 0.0741</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.385 -4.555 9.94</vector3>
                     <vector3 dictRef="g:coupling.g">-1.922 -1.625 3.547</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.796 -1.519 3.316</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">0.5032 -0.4117 0.7598 -0.1429 0.8275 0.543 0.8523 0.3818 -0.3576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.045 0.0196 0.0255</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.044 2.628 3.415</vector3>
                     <vector3 dictRef="g:coupling.g">-2.156 0.938 1.219</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.016 0.877 1.139</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">0.7689 -0.4309 0.4723 0.5901 0.7627 -0.2648 -0.246 0.4823 0.8407</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -2.0E-4 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.001 -0.112 3.113</vector3>
                     <vector3 dictRef="g:coupling.g">-1.071 -0.04 1.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.001 -0.037 1.038</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4285 -0.4334 0.7928 -0.0698 0.859 0.5072 0.9008 0.2727 -0.3378</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0379 0.0153 0.0225</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.079 2.056 3.023</vector3>
                     <vector3 dictRef="g:coupling.g">-1.812 0.734 1.079</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.694 0.686 1.008</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">0.9076 -0.1362 0.3972 -0.4002 -0.5669 0.7201 -0.127 0.8124 0.569</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0014 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.308 -0.74 3.048</vector3>
                     <vector3 dictRef="g:coupling.g">-0.824 -0.264 1.088</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.77 -0.247 1.017</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0934 0.8496 0.519 0.8739 0.3198 -0.3661 0.477 -0.4194 0.7724</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0487 -0.042 0.0907</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.534 -5.64 12.173</vector3>
                     <vector3 dictRef="g:coupling.g">-2.331 -2.012 4.344</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.179 -1.881 4.061</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5921 0.6018 -0.536 -0.0729 0.6224 0.7793 0.8026 0.5005 -0.3246</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0012 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.08 -0.633 1.713</vector3>
                     <vector3 dictRef="g:coupling.g">-0.385 -0.226 0.611</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.36 -0.211 0.571</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">0.5135 -0.2238 0.8284 0.0969 0.9743 0.2032 0.8526 0.0241 -0.522</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -1.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.031 -0.039 1.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.368 -0.014 0.382</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.344 -0.013 0.357</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">-0.056 0.866 0.4968 0.4729 -0.4152 0.7771 0.8793 0.2785 -0.3863</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -9.0E-4 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.593 -0.459 4.052</vector3>
                     <vector3 dictRef="g:coupling.g">-1.282 -0.164 1.446</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.198 -0.153 1.351</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7706 -0.5341 -0.3477 0.2848 0.7766 -0.5619 0.5702 0.334 0.7506</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0585 -0.0538 0.1123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.848 -7.224 15.072</vector3>
                     <vector3 dictRef="g:coupling.g">-2.801 -2.578 5.378</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.618 -2.41 5.027</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">-0.2791 -0.2887 0.9158 -0.3361 0.9228 0.1884 0.8995 0.2552 0.3546</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0023 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.296 -0.311 1.607</vector3>
                     <vector3 dictRef="g:coupling.g">-0.462 -0.111 0.573</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.432 -0.104 0.536</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9333 -0.276 0.2297 0.268 0.9612 0.0657 -0.239 2.0E-4 0.971</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0197 -0.0164 0.0361</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.646 -2.197 4.842</vector3>
                     <vector3 dictRef="g:coupling.g">-0.944 -0.784 1.728</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.882 -0.733 1.615</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">0.8272 -0.4247 -0.3678 0.0628 -0.5807 0.8117 0.5583 0.6946 0.4537</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 2.0E-4 0.0054</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.744 0.024 0.72</vector3>
                     <vector3 dictRef="g:coupling.g">-0.265 0.009 0.257</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.248 0.008 0.24</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8048 -0.5807 -0.1224 0.0713 -0.1101 0.9914 0.5892 0.8066 0.0472</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0043 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.483 -2.276 5.759</vector3>
                     <vector3 dictRef="g:coupling.g">-1.243 -0.812 2.055</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.162 -0.759 1.921</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9824 -0.1679 0.0818 0.185 0.8144 -0.5501 0.0257 0.5555 0.8311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0058 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.063 -0.776 1.839</vector3>
                     <vector3 dictRef="g:coupling.g">-0.379 -0.277 0.656</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.355 -0.259 0.614</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">0.6586 -0.6561 -0.3684 0.7491 0.6179 0.2389 0.0709 -0.4333 0.8985</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -0.0023 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.295 -1.241 3.535</vector3>
                     <vector3 dictRef="g:coupling.g">-0.819 -0.443 1.262</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.765 -0.414 1.179</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">18</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1904 -0.685 0.7032 0.4081 0.5963 0.6913 0.8929 -0.4186 -0.166</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 -2.0E-4 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.661 -0.02 0.681</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.007 0.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.22 -0.007 0.227</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8297 -0.3057 -0.467 0.2341 -0.569 0.7883 0.5067 0.7634 0.4006</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0011 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.69 -0.573 1.262</vector3>
                     <vector3 dictRef="g:coupling.g">-0.246 -0.204 0.45</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.23 -0.191 0.421</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.96 -0.0518 -0.2751 0.0557 0.9984 0.0064 0.2743 -0.0215 0.9614</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -8.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.911 -0.43 1.341</vector3>
                     <vector3 dictRef="g:coupling.g">-0.325 -0.153 0.479</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.304 -0.143 0.447</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0751 0.7176 -0.6923 0.9255 -0.3086 -0.2195 0.3712 0.6243 0.6874</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.636 -0.447 1.083</vector3>
                     <vector3 dictRef="g:coupling.g">-0.227 -0.159 0.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.212 -0.149 0.361</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2104 0.6526 0.7279 0.8949 0.1711 -0.4122 -0.3935 0.7381 -0.548</matrix>
                     <vector3 dictRef="g:coupling.au">-0.9962 -0.9481 1.9443</vector3>
                     <vector3 dictRef="g:coupling.mhz">-215.364 -204.956 420.32</vector3>
                     <vector3 dictRef="g:coupling.g">-76.847 -73.134 149.981</vector3>
                     <vector3 dictRef="g:coupling.ten">-71.838 -68.366 140.204</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8249 0.5626 -0.0549 -0.1294 0.2825 0.9505 -0.5503 0.777 -0.3058</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0383 -0.025 0.0633</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.477 -0.965 2.442</vector3>
                     <vector3 dictRef="g:coupling.g">-0.527 -0.344 0.871</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.493 -0.322 0.815</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3587 0.3362 0.8708 0.3229 0.92 -0.2222 0.8758 -0.2015 0.4385</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0079 -0.0014 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.06 -0.188 1.247</vector3>
                     <vector3 dictRef="g:coupling.g">-0.378 -0.067 0.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.353 -0.063 0.416</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0186 0.4413 0.8972 0.0262 0.8968 -0.4417 0.9995 -0.0317 -0.0051</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0015 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.331 -0.2 0.531</vector3>
                     <vector3 dictRef="g:coupling.g">-0.118 -0.071 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.11 -0.067 0.177</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3553 0.0854 0.9309 0.055 0.996 -0.0704 0.9331 -0.0262 0.3586</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -9.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.134 -0.122 0.255</vector3>
                     <vector3 dictRef="g:coupling.g">-0.048 -0.043 0.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.041 0.085</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1075 0.6183 0.7786 0.0059 0.7827 -0.6224 0.9942 -0.0714 -0.0805</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0017 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.305 -0.223 0.529</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.08 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.074 0.176</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">-0.0071 0.8432 -0.5375 -0.2627 0.5171 0.8146 0.9649 0.147 0.2178</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.089 0.198</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.032 0.071</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.03 0.066</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4451 -0.5648 0.6949 -0.1607 0.8138 0.5585 0.8809 -0.1369 0.453</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.473 -0.387 0.86</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.138 0.307</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.129 0.287</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2509 -0.544 0.8007 -0.0662 0.8156 0.5749 0.9657 0.1972 -0.1687</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.171 -0.166 0.337</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.059 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.055 0.112</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">0.1915 -0.5772 0.7938 0.2943 0.8053 0.5146 0.9363 -0.1351 -0.3241</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0025 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.438 -1.347 2.785</vector3>
                     <vector3 dictRef="g:coupling.g">-0.513 -0.481 0.994</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.48 -0.449 0.929</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3535 0.8528 0.3844 0.0735 -0.3843 0.9203 0.9325 0.3536 0.0731</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.124 -0.081 0.205</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.029 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.027 0.068</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">-0.0373 0.8924 -0.4497 -0.3742 0.4048 0.8343 0.9266 0.1995 0.3188</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.268 -0.25 0.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.089 0.185</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.083 0.173</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">-0.2638 0.9518 0.1563 0.3542 -0.0552 0.9336 0.8972 0.3016 -0.3226</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -0.001 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.543 -0.539 1.082</vector3>
                     <vector3 dictRef="g:coupling.g">-0.194 -0.192 0.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 -0.18 0.361</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">-0.381 0.9242 0.0248 -0.0039 -0.0285 0.9996 0.9245 0.3808 0.0144</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.278 -0.259 0.536</vector3>
                     <vector3 dictRef="g:coupling.g">-0.099 -0.092 0.191</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.093 -0.086 0.179</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">0.3955 0.7508 0.5291 -0.6404 -0.1875 0.7448 0.6584 -0.6334 0.4066</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0022 0.0045</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.306 -0.291 0.597</vector3>
                     <vector3 dictRef="g:coupling.g">-0.109 -0.104 0.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.102 -0.097 0.199</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">0.649 0.7278 -0.2214 0.3857 -0.064 0.9204 -0.6557 0.6828 0.3222</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -3.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.118 -0.045 0.163</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.016 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.015 0.055</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7303 0.102 -0.6754 0.3352 0.808 0.4845 0.5952 -0.5802 0.556</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -3.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.149 -0.044 0.193</vector3>
                     <vector3 dictRef="g:coupling.g">-0.053 -0.016 0.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.05 -0.015 0.064</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1792 0.348 0.9202 0.6785 0.6336 -0.3717 0.7124 -0.691 0.1226</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.065 -0.041 0.106</vector3>
                     <vector3 dictRef="g:coupling.g">-0.023 -0.015 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.022 -0.014 0.035</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3589 0.8724 0.3317 -0.1834 -0.2825 0.9416 0.9152 -0.3988 0.0586</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.31 -0.26 0.57</vector3>
                     <vector3 dictRef="g:coupling.g">-0.111 -0.093 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.103 -0.087 0.19</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2598 0.5786 0.7732 0.8137 0.3001 -0.4979 -0.5201 0.7584 -0.3928</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -3.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.095 -0.039 0.135</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.014 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.013 0.045</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">0.5412 0.6479 0.536 0.7571 -0.0981 -0.6459 -0.3659 0.7553 -0.5437</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -9.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.57 -0.5 1.07</vector3>
                     <vector3 dictRef="g:coupling.g">-0.203 -0.178 0.382</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.19 -0.167 0.357</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">0.7366 0.4324 -0.52 -0.2619 0.8913 0.3701 0.6235 -0.1364 0.7698</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.084 0.031 0.054</vector3>
                     <vector3 dictRef="g:coupling.g">-0.03 0.011 0.019</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 0.01 0.018</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">0.0545 0.3219 0.9452 0.5759 0.7632 -0.2931 0.8157 -0.5603 0.1437</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.136 -0.124 0.26</vector3>
                     <vector3 dictRef="g:coupling.g">-0.049 -0.044 0.093</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.045 -0.041 0.087</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">0.2771 0.5804 0.7658 0.8623 0.2014 -0.4646 -0.4239 0.7891 -0.4447</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.184 -0.178 0.363</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.064 0.129</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.062 -0.059 0.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7494 0.3691 -0.5496 0.3006 0.5499 0.7792 -0.5899 0.7492 -0.3012</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.131 -0.11 0.242</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.039 0.086</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.037 0.081</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">-0.6056 -0.503 0.6166 0.7807 -0.2255 0.5828 -0.1541 0.8344 0.5292</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0414 -0.038 0.0795</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.96 -8.221 17.181</vector3>
                     <vector3 dictRef="g:coupling.g">-3.197 -2.934 6.131</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.989 -2.742 5.731</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7645 0.4877 0.4215 -0.3857 -0.1778 0.9053 -0.5165 0.8547 -0.0522</matrix>
                     <vector3 dictRef="g:coupling.au">-0.127 -0.1096 0.2365</vector3>
                     <vector3 dictRef="g:coupling.mhz">9.187 7.929 -17.116</vector3>
                     <vector3 dictRef="g:coupling.g">3.278 2.829 -6.108</vector3>
                     <vector3 dictRef="g:coupling.ten">3.065 2.645 -5.709</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.906 0.2863 -0.3118 -0.4094 0.7796 -0.4739 0.1074 0.557 0.8235</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0014 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.26 -0.189 0.449</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.067 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.063 0.15</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7359 -0.5715 0.363 0.6602 0.487 -0.5718 0.15 0.6604 0.7357</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -7.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.113 -0.093 0.205</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.033 0.073</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.031 0.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1774 0.8792 -0.4422 0.9221 -0.3056 -0.2375 0.3439 0.3656 0.8649</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.27 -0.237 0.507</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.085 0.181</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.079 0.169</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7288 0.489 -0.4794 -0.6557 0.7002 -0.2826 0.1975 0.5202 0.8309</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.072 -0.063 0.135</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.022 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.021 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.985 -0.0965 0.1429 0.1678 0.7269 -0.6659 -0.0396 0.6799 0.7322</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.375 -0.343 0.717</vector3>
                     <vector3 dictRef="g:coupling.g">-0.134 -0.122 0.256</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.125 -0.114 0.239</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5405 0.6719 -0.5065 0.7214 -0.6798 -0.1321 0.4331 0.294 0.8521</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -9.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.118 -0.116 0.234</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.041 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.039 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.556 0.6521 -0.5154 -0.684 0.7112 0.1621 0.4723 0.2624 0.8415</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0036 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.122 -1.91 4.032</vector3>
                     <vector3 dictRef="g:coupling.g">-0.757 -0.681 1.439</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.708 -0.637 1.345</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">0.7456 -0.6664 -0.0021 0.564 0.6326 -0.5307 0.355 0.3945 0.8475</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.058 0.131</vector3>
                     <vector3 dictRef="g:coupling.g">-0.026 -0.021 0.047</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.019 0.044</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">0.5115 0.6603 -0.5499 0.844 -0.5064 0.1769 0.1616 0.5546 0.8163</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.175 -0.173 0.348</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.062 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.058 -0.058 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3906 0.9155 0.0967 0.745 0.3761 -0.5509 0.5407 0.1432 0.8289</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -8.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.407 -0.401 0.808</vector3>
                     <vector3 dictRef="g:coupling.g">-0.145 -0.143 0.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.136 -0.134 0.27</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5228 0.847 -0.0961 0.7558 0.4084 -0.5118 0.3942 0.3402 0.8537</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.183 -0.18 0.364</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.064 0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.06 0.121</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5358 0.5086 0.6739 -0.1328 0.839 -0.5276 0.8338 -0.1932 -0.5171</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0039 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.743 -0.524 1.267</vector3>
                     <vector3 dictRef="g:coupling.g">-0.265 -0.187 0.452</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.248 -0.175 0.423</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">0.2924 0.7288 -0.6191 0.9535 -0.2713 0.1311 0.0724 0.6287 0.7743</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 0.0 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.313 0.004 0.309</vector3>
                     <vector3 dictRef="g:coupling.g">-0.112 0.001 0.11</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.104 0.001 0.103</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5347 -0.5964 0.5986 0.8414 0.4412 -0.312 -0.078 0.6705 0.7378</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -1.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.327 -0.018 0.345</vector3>
                     <vector3 dictRef="g:coupling.g">-0.117 -0.007 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.006 0.115</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">0.3534 0.6056 0.713 -0.007 0.7638 -0.6454 0.9355 -0.2231 -0.2741</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.231 -0.003 0.234</vector3>
                     <vector3 dictRef="g:coupling.g">-0.082 -0.001 0.084</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 -0.001 0.078</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7634 0.5664 0.3105 -0.0868 -0.3864 0.9182 -0.6401 0.7279 0.2458</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.545 -0.416 0.961</vector3>
                     <vector3 dictRef="g:coupling.g">-0.195 -0.148 0.343</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.182 -0.139 0.32</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3523 0.6894 0.6329 -0.3462 0.7243 -0.5963 0.8695 0.009 -0.4938</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -2.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.227 -0.026 0.253</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.009 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.009 0.084</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8291 0.4364 0.3494 -0.3277 0.8858 -0.3287 -0.4529 0.158 0.8774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0011 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.864 -0.573 1.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.308 -0.205 0.513</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.288 -0.191 0.479</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">-0.1931 0.7291 -0.6566 0.9792 0.1851 -0.0824 -0.0614 0.6589 0.7498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -7.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.246 -0.089 0.336</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.032 0.12</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.082 -0.03 0.112</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4906 0.3087 0.8149 0.2814 0.8289 -0.4834 0.8247 -0.4665 -0.3198</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.239 -0.194 0.433</vector3>
                     <vector3 dictRef="g:coupling.g">-0.085 -0.069 0.155</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.08 -0.065 0.144</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3932 0.8649 0.3121 0.5954 -0.4982 0.6303 -0.7006 0.062 0.7109</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.282 -0.246 0.528</vector3>
                     <vector3 dictRef="g:coupling.g">-0.101 -0.088 0.189</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.082 0.176</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2406 0.6894 -0.6833 0.4413 0.7047 0.5555 0.8645 -0.1679 -0.4738</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.269 -0.156 0.424</vector3>
                     <vector3 dictRef="g:coupling.g">-0.096 -0.056 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.09 -0.052 0.142</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7616 0.3341 -0.5553 0.6453 -0.3125 0.6971 -0.0593 0.8892 0.4536</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0355 -0.0334 0.0689</vector3>
                     <vector3 dictRef="g:coupling.mhz">2.571 2.415 -4.985</vector3>
                     <vector3 dictRef="g:coupling.g">0.917 0.862 -1.779</vector3>
                     <vector3 dictRef="g:coupling.ten">0.857 0.805 -1.663</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">7.01315087e-01 -1.58501473e+00 -4.89186102e-01</array>
               </module>
               <module cmlx:templateRef="l716.polarizability">
                  <array cmlx:templateRef="polariz"
                         dataType="xsd:double"
                         dictRef="cc:polarizability"
                         size="6">0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00 0.00000000e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="73">6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 7 6 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 15 8 6 6 6 6 1 6 1 6 1 1 1 6 6 6 6 1 6 1 6 1 1 1 8 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002195432 -0.002148993 0.006487861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001485671 -0.005389647 -0.002461896</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008473445 0.001815434 0.006668794</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006727142 0.009313350 -0.000588842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000302571 0.000559090 0.000951910</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009308024 0.006941994 -0.003836752</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001778082 -0.002507136 -0.001568928</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000885628 -0.006650724 -0.003851497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000820250 -0.000041542 0.000247365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001647269 -0.003155596 -0.000555555</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002895225 -0.000336266 0.001797413</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011610634 0.005280109 0.003852805</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002368930 -0.004110203 0.000602170</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002108474 -0.011346854 -0.001807972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001880326 -0.002264403 0.011036409</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000330362 0.000062749 -0.000607088</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003014345 0.007989520 0.005467185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001575703 0.002832836 -0.000121122</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001858424 0.005067255 -0.007151554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000025528 0.001962113 -0.000463740</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000648784 -0.001749543 0.002983097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000933451 -0.000432967 0.000799930</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015532663 0.008448676 -0.012420505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.026357668 -0.013582013 0.002918878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012654322 0.001775654 -0.002292363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000178300 0.007414001 -0.000054495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001237527 0.001521325 -0.006475031</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001673754 -0.003969447 0.004937291</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000176493 0.002064751 -0.000307256</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000392251 -0.001076244 0.002804061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001287431 0.001949129 -0.004370968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002282768 -0.000453025 -0.002066432</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002422131 0.000218853 0.005765689</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000897373 -0.001261363 -0.001162225</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000043324 0.000587682 -0.000208721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000210883 -0.000963840 -0.000274815</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007048422 0.000708048 -0.002150119</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002761649 -0.000571686 -0.000545198</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005118931 -0.001579445 0.003200189</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003815310 0.005866971 -0.006350185</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000002896 -0.000462847 0.000191087</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.010781825 0.006117616 -0.000321127</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004533162 -0.000725843 -0.002198469</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004412828 -0.005458176 0.002631642</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003563051 0.000991363 0.001241267</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000263525 0.000074845 -0.000256801</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000497133 0.000922990 -0.000641352</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005085143 -0.006067601 -0.006181383</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003388109 0.003188500 0.006588671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005234466 -0.004859995 -0.001618216</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004143793 -0.004074895 0.001197848</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006361629 0.008349260 0.005727235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001212254 -0.001929308 0.000303473</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003392636 0.002668363 -0.000648220</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000277615 0.000114473 -0.003027967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000668536 -0.002960013 -0.002478199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001367903 -0.000492616 -0.001010300</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000029 -0.000330466 -0.001071973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000418981 0.000580698 0.000660431</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000522102 0.000104343 -0.000366259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005940300 -0.001924742 0.000297790</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005410156 0.004555435 -0.004857538</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000978609 0.000139583 0.001543458</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003807402 0.001678951 -0.000052396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001263772 -0.003540850 0.002856183</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005323146 -0.001343471 0.000536632</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000557156 -0.000544886 -0.000174810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003616056 0.001056241 -0.000935091</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001208973 -0.000852813 0.000401906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000265379 0.000003394 -0.000173795</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000630895 -0.000205086 0.000190391</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000123729 -0.003289883 0.001049575</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004778433 -0.000271165 0.001768523</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.026357668</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004361981</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7594</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7636</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7588</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7612</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7604</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7608</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7611</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7606</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7609</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7611</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7610</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7610</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7614</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7615</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7616</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7616</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7616</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7616</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7616</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7617</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7618</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7635</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7620</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7629</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7626</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7626</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7611</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7626</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7626</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7627</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7626</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7626</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7627</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</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">-2314.49372772304</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.49372924072</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001517678</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.49372936417</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000123451</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.49372936973</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000005560</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.49372937249</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002759</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.49372937266</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000165</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.49372937270</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000045</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">-2314.49372937</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">7</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7628</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.294433902204e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.619503278069e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.174652280509e+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= 13421772800 LenX= 13420494341 LenY= 13419864699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="73">C C C C H C H C H H H C C C C H C H C H H H P N C C C C C H C H C H H H C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H O H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="73">13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.02053 0.01320 0.01776 -0.01261 -0.00119 -0.00989 -0.00101 0.01654 0.00060 0.00070 -0.00135 0.03204 0.01133 0.01792 -0.01031 -0.00090 -0.00640 -0.00085 0.01303 0.00044 0.00080 -0.00105 0.55856 0.01213 0.00003 0.00098 0.00007 0.00025 -0.00017 -0.00002 -0.00017 0.00003 0.00043 -0.00000 0.00002 -0.00003 0.00049 0.00006 0.00006 -0.00001 0.00000 0.00014 0.00001 0.00007 0.00000 0.00000 -0.00000 0.01472 0.16340 -0.00102 -0.00015 -0.00015 -0.00000 0.00000 0.00005 0.00003 -0.00005 -0.00000 -0.00000 0.00000 0.00506 0.00041 0.00013 0.00001 -0.00000 -0.00015 -0.00002 0.00034 0.00003 0.00002 -0.00003 0.00431 -0.00014</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">23.08173 14.84163 19.96659 -14.17136 -5.30245 -11.12060 -4.51433 18.59152 2.69917 3.14427 -6.04048 36.02116 12.73362 20.14813 -11.59555 -4.00162 -7.19834 -3.78378 14.64520 1.98711 3.58519 -4.70532 1011.60998 3.92078 0.03315 1.09676 0.07832 0.28211 -0.19648 -0.08619 -0.18737 0.14480 0.48526 -0.00345 0.08358 -0.14679 0.55555 0.06686 0.06610 -0.01432 0.01807 0.16229 0.04142 0.08183 0.01691 0.02139 -0.00811 26.65803 -99.05528 -1.14335 -0.17292 -0.17332 -0.00033 0.00961 0.06046 0.14441 -0.06161 -0.01790 -0.01782 0.02025 5.69057 0.46140 0.14118 0.01459 -0.01969 -0.16562 -0.08199 0.38707 0.14881 0.08787 -0.12472 -2.61516 -0.61932</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">8.23613 5.29586 7.12458 -5.05670 -1.89205 -3.96811 -1.61083 6.63392 0.96313 1.12195 -2.15540 12.85325 4.54367 7.18935 -4.13758 -1.42788 -2.56855 -1.35015 5.22577 0.70905 1.27928 -1.67898 360.96759 1.39903 0.01183 0.39135 0.02795 0.10066 -0.07011 -0.03076 -0.06686 0.05167 0.17315 -0.00123 0.02982 -0.05238 0.19824 0.02386 0.02358 -0.00511 0.00645 0.05791 0.01478 0.02920 0.00603 0.00763 -0.00289 9.51225 -35.34539 -0.40798 -0.06170 -0.06185 -0.00012 0.00343 0.02157 0.05153 -0.02199 -0.00639 -0.00636 0.00723 2.03054 0.16464 0.05038 0.00521 -0.00703 -0.05910 -0.02926 0.13811 0.05310 0.03135 -0.04450 -0.93315 -0.22099</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">7.69924 4.95064 6.66014 -4.72706 -1.76871 -3.70943 -1.50582 6.20146 0.90035 1.04882 -2.01489 12.01537 4.24748 6.72069 -3.86786 -1.33480 -2.40111 -1.26213 4.88511 0.66283 1.19589 -1.56953 337.43677 1.30783 0.01106 0.36584 0.02613 0.09410 -0.06554 -0.02875 -0.06250 0.04830 0.16186 -0.00115 0.02788 -0.04896 0.18531 0.02230 0.02205 -0.00478 0.00603 0.05414 0.01382 0.02729 0.00564 0.00713 -0.00271 8.89216 -33.04129 -0.38138 -0.05768 -0.05781 -0.00011 0.00321 0.02017 0.04817 -0.02055 -0.00597 -0.00594 0.00675 1.89817 0.15391 0.04709 0.00487 -0.00657 -0.05525 -0.02735 0.12911 0.04964 0.02931 -0.04160 -0.87232 -0.20658</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="73">-0.076999 0.073406 0.077463 -0.038068 -0.004560 -0.033712 -0.004605 0.077558 -0.001523 -0.001429 0.000502 0.050272 0.034269 -0.000347 -0.013592 -0.001313 -0.016808 -0.002064 0.032506 0.000210 -0.000346 0.001631 0.975602 -0.005683 0.001107 0.003759 0.001483 0.002677 0.000651 0.000550 0.001225 0.002449 0.001854 0.000455 0.001085 0.000824 0.000186 0.000185 -0.000093 0.000195 0.000462 0.000014 0.000097 -0.000064 0.000121 -0.000148 -0.000051 -0.018468 0.141876 -0.001849 -0.000678 -0.000887 -0.000564 -0.000613 -0.000435 -0.000418 -0.000244 -0.000341 0.000012 -0.000211 0.005097 0.000659 -0.000871 0.001283 0.000306 0.001049 -0.000436 -0.000410 0.000422 0.000301 0.000490 -0.021638 0.001250</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="73">0.042346 -0.041178 -0.039325 0.021026 0.001661 0.017540 0.001665 -0.042099 0.001543 -0.000086 -0.001145 -0.031235 -0.004899 -0.000939 0.001046 -0.002070 0.006073 -0.002628 0.000603 0.000233 0.000836 0.003206 -0.181495 0.012102 -0.001104 -0.001859 -0.000478 -0.001184 -0.000298 -0.000517 -0.000636 -0.001283 -0.000146 -0.000340 -0.000579 -0.000238 -0.000135 0.000256 0.000504 0.000044 -0.000116 0.000206 0.000000 0.000033 0.000020 0.000225 0.000117 0.008807 -0.009316 -0.000364 -0.000842 -0.001120 -0.000257 -0.000523 -0.000453 -0.000657 -0.000671 -0.000283 -0.000514 -0.000288 -0.004269 -0.001476 -0.001399 -0.000233 0.000105 -0.000465 -0.001459 -0.001250 -0.000207 -0.000519 -0.000431 0.015848 0.001890</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="73">0.034653 -0.032228 -0.038137 0.017042 0.002898 0.016172 0.002939 -0.035459 -0.000020 0.001515 0.000643 -0.019037 -0.029370 0.001286 0.012546 0.003384 0.010735 0.004692 -0.033109 -0.000444 -0.000490 -0.004837 -0.794107 -0.006418 -0.000003 -0.001900 -0.001005 -0.001492 -0.000353 -0.000033 -0.000589 -0.001165 -0.001708 -0.000114 -0.000506 -0.000585 -0.000052 -0.000441 -0.000412 -0.000239 -0.000347 -0.000220 -0.000097 0.000031 -0.000141 -0.000077 -0.000066 0.009660 -0.132560 0.002212 0.001520 0.002007 0.000821 0.001136 0.000888 0.001076 0.000915 0.000624 0.000502 0.000499 -0.000828 0.000818 0.002270 -0.001050 -0.000410 -0.000584 0.001896 0.001659 -0.000215 0.000218 -0.000059 0.005790 -0.003140</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="73">0.002118 -0.023458 -0.002388 0.013791 0.000214 0.016135 -0.000228 -0.027789 0.001292 0.000515 0.002305 0.064126 -0.040395 -0.036823 0.026060 0.003399 0.024872 0.001226 -0.048245 0.002025 0.001716 0.003562 -1.249379 -0.009351 -0.000574 -0.001257 -0.001323 -0.000712 0.000036 -0.000303 0.000597 -0.000410 -0.001801 0.000050 0.000355 0.000311 -0.001144 -0.000542 -0.001068 -0.000416 -0.000484 -0.000641 -0.001328 -0.000270 -0.000272 -0.000450 -0.000247 -0.023606 -0.190300 -0.000190 -0.000082 0.000722 0.000089 -0.000160 0.000288 0.002045 0.000086 0.000008 0.000314 0.000071 0.000452 -0.000852 0.000442 -0.000166 -0.000992 0.000106 0.000400 0.000122 -0.000308 0.000283 0.000097 -0.015199 -0.002004</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="73">-0.009267 0.033369 0.030693 -0.019749 0.000097 -0.020644 0.000520 0.038774 -0.000759 -0.001496 -0.002206 0.034310 -0.024383 -0.031859 0.011792 -0.001579 0.011784 0.000817 -0.021821 0.000873 0.000722 0.000497 0.607110 0.002413 0.002374 0.000040 0.000343 -0.000048 0.000549 0.000724 0.000039 -0.000899 -0.000542 0.000442 -0.000459 0.000100 0.000852 0.000288 0.000636 0.000205 0.000208 0.000335 0.001118 0.000421 0.000160 0.000303 0.000179 -0.021417 0.016475 -0.000245 -0.000085 0.001594 0.000108 -0.000432 0.000903 0.002794 0.000394 0.000019 0.000890 0.000295 -0.007419 0.000575 -0.001484 -0.000716 -0.000711 -0.001489 -0.002258 -0.000306 -0.000423 -0.000851 -0.000500 -0.011822 0.000197</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="73">-0.045122 -0.008649 -0.001201 0.001295 0.002726 0.001233 0.004081 -0.012349 -0.001680 -0.000917 -0.006819 -0.004913 0.014450 0.037727 -0.007649 -0.003131 -0.004093 -0.003096 0.017456 0.000684 -0.000310 0.002713 -0.397754 -0.010375 -0.001309 0.000018 0.000226 0.000023 -0.000057 -0.000285 -0.000000 0.000326 0.000701 -0.000010 0.000092 0.000038 -0.001210 -0.000023 -0.000702 -0.000370 -0.000139 -0.000750 -0.001779 -0.000145 -0.000150 -0.000651 -0.000256 0.039490 -0.011095 0.001799 0.001033 0.001745 0.000453 0.000576 0.000592 0.002805 0.000339 0.000215 0.000419 0.000193 -0.000380 0.000692 0.001745 -0.000099 0.000491 -0.000517 -0.000646 0.001028 0.000165 -0.000253 0.000043 0.036289 -0.000680</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">0.996 0.0156 0.0884 -0.0754 0.6793 0.73 0.0486 0.7337 -0.6777</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0778 -0.0064 0.0842</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.438 -0.856 11.294</vector3>
                     <vector3 dictRef="g:coupling.g">-3.725 -0.305 4.03</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.482 -0.285 3.767</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.074 0.9214 0.3815 -0.3262 -0.3392 0.8824 0.9424 -0.1897 0.2755</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0466 -0.0412 0.0879</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.259 -5.534 11.793</vector3>
                     <vector3 dictRef="g:coupling.g">-2.233 -1.975 4.208</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.088 -1.846 3.934</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">-0.2389 0.0907 0.9668 0.0422 0.9957 -0.083 0.9701 -0.0209 0.2417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0458 -0.0393 0.0852</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.151 -5.277 11.428</vector3>
                     <vector3 dictRef="g:coupling.g">-2.195 -1.883 4.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.052 -1.76 3.812</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">0.9363 -0.1951 0.2922 -0.0888 0.6733 0.734 0.3399 0.7132 -0.613</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0471 0.0206 0.0265</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.321 2.767 3.554</vector3>
                     <vector3 dictRef="g:coupling.g">-2.255 0.987 1.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.108 0.923 1.186</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">0.9994 -0.0341 -5.0E-4 0.0263 0.7805 -0.6246 0.0217 0.6242 0.781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -5.0E-4 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.437 -0.273 2.71</vector3>
                     <vector3 dictRef="g:coupling.g">-0.869 -0.098 0.967</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.813 -0.091 0.904</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9177 -0.2428 0.3143 -0.0176 0.7659 0.6428 -0.3968 -0.5954 0.6986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0451 0.0182 0.0268</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.045 2.443 3.603</vector3>
                     <vector3 dictRef="g:coupling.g">-2.157 0.872 1.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.017 0.815 1.202</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">0.9843 0.1188 -0.1305 -0.1751 0.7514 -0.6362 0.0224 0.6491 0.7604</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0017 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.508 -0.927 3.435</vector3>
                     <vector3 dictRef="g:coupling.g">-0.895 -0.331 1.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.837 -0.309 1.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0378 0.7482 0.6623 -0.3617 -0.6281 0.6889 0.9315 -0.2135 0.2944</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0516 -0.0446 0.0962</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.928 -5.979 12.907</vector3>
                     <vector3 dictRef="g:coupling.g">-2.472 -2.133 4.605</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.311 -1.994 4.305</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9499 -0.2894 0.1181 0.052 0.519 0.8532 0.3082 0.8043 -0.5081</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0011 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.073 -0.581 1.654</vector3>
                     <vector3 dictRef="g:coupling.g">-0.383 -0.207 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.358 -0.194 0.552</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">0.9267 -0.0699 0.3694 -0.0763 0.9272 0.3668 -0.3681 -0.3681 0.8538</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -5.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.101 -0.262 1.363</vector3>
                     <vector3 dictRef="g:coupling.g">-0.393 -0.094 0.486</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.367 -0.087 0.455</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">-0.0402 0.7572 0.652 0.9193 -0.2277 0.321 -0.3915 -0.6123 0.6869</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -8.0E-4 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.809 -0.448 4.257</vector3>
                     <vector3 dictRef="g:coupling.g">-1.359 -0.16 1.519</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.271 -0.149 1.42</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5019 0.7787 0.3765 -0.0271 -0.4492 0.893 0.8645 0.4381 0.2465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0749 -0.0176 0.0926</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.057 -2.362 12.419</vector3>
                     <vector3 dictRef="g:coupling.g">-3.589 -0.843 4.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.355 -0.788 4.143</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">0.2835 -0.0721 0.9562 0.506 0.8583 -0.0853 0.8146 -0.508 -0.2799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0377 -0.0301 0.0678</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.058 -4.045 9.103</vector3>
                     <vector3 dictRef="g:coupling.g">-1.805 -1.444 3.248</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.687 -1.349 3.036</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4152 0.8065 -0.4209 0.7145 -0.0028 0.6996 -0.5631 0.5912 0.5774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0396 -0.0314 0.071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.312 -4.214 9.525</vector3>
                     <vector3 dictRef="g:coupling.g">-1.895 -1.504 3.399</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.772 -1.406 3.177</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">0.7701 -0.5776 -0.2709 0.0828 -0.3305 0.9402 0.6326 0.7464 0.2067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0373 0.0163 0.021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.003 2.184 2.82</vector3>
                     <vector3 dictRef="g:coupling.g">-1.785 0.779 1.006</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.669 0.728 0.941</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5945 0.785 0.1742 0.7039 0.4033 0.5847 -0.3887 -0.4702 0.7923</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -7.0E-4 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.849 -0.361 3.21</vector3>
                     <vector3 dictRef="g:coupling.g">-1.017 -0.129 1.145</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.95 -0.121 1.071</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8215 -0.5113 -0.2524 0.045 -0.3832 0.9226 0.5684 0.7692 0.2918</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0359 0.013 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.819 1.746 3.073</vector3>
                     <vector3 dictRef="g:coupling.g">-1.719 0.623 1.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.607 0.582 1.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4962 0.8094 0.314 0.867 0.4807 0.131 0.0449 -0.3372 0.9403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0013 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.444 -0.673 3.117</vector3>
                     <vector3 dictRef="g:coupling.g">-0.872 -0.24 1.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.815 -0.224 1.04</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">0.079 -0.3089 0.9478 0.6173 0.7617 0.1968 0.7828 -0.5695 -0.2509</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0406 -0.034 0.0746</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.45 -4.56 10.011</vector3>
                     <vector3 dictRef="g:coupling.g">-1.945 -1.627 3.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.818 -1.521 3.339</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.727 -0.6751 -0.1253 -0.1444 -0.3288 0.9333 0.6712 0.6604 0.3365</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -8.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.971 -0.437 1.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.347 -0.156 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.324 -0.146 0.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.733 -0.4991 -0.4622 0.3368 -0.3241 0.884 0.591 0.8037 0.0695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -1.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.051 -0.054 1.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.375 -0.019 0.394</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.351 -0.018 0.369</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.093 -0.3234 0.9417 0.8065 -0.5302 -0.2617 0.5839 0.7838 0.2115</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -9.0E-4 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.052 -0.466 3.517</vector3>
                     <vector3 dictRef="g:coupling.g">-1.089 -0.166 1.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.018 -0.155 1.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1429 0.6054 0.783 0.5622 0.6014 -0.5676 0.8146 -0.5213 0.2544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.9908 -0.974 1.9648</vector3>
                     <vector3 dictRef="g:coupling.mhz">-214.204 -210.555 424.759</vector3>
                     <vector3 dictRef="g:coupling.g">-76.433 -75.131 151.564</vector3>
                     <vector3 dictRef="g:coupling.ten">-71.451 -70.233 141.684</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4608 0.497 0.7353 0.8175 0.0849 -0.5697 -0.3455 0.8636 -0.3672</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 -0.0083 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.46 -0.321 0.781</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.115 0.279</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.107 0.261</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3987 0.5691 0.7191 0.5548 0.774 -0.305 0.7302 -0.2774 0.6243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.316 -0.134 0.45</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.048 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.105 -0.045 0.15</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2081 0.9715 -0.1137 0.0179 0.1124 0.9935 0.9779 -0.2088 0.006</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0019 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.286 -0.255 0.54</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.091 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.085 0.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3774 0.6681 -0.6412 0.2401 0.5982 0.7646 0.8944 -0.4425 0.0653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -7.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.194 -0.097 0.29</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.035 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.032 0.097</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0025 -0.081 0.9967 0.1763 0.9811 0.0802 0.9843 -0.1759 -0.0118</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.2 -0.176 0.376</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.063 0.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.059 0.126</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">-0.3953 0.209 0.8944 0.0766 0.9779 -0.1947 0.9153 0.0085 0.4026</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.082 -0.038 0.12</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.014 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.013 0.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0758 0.8689 0.4891 -0.5965 -0.4326 0.676 0.799 -0.2406 0.5511</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.347 -0.261 0.608</vector3>
                     <vector3 dictRef="g:coupling.g">-0.124 -0.093 0.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.116 -0.087 0.203</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.282 0.958 0.0512 -0.0036 -0.0545 0.9985 0.9594 0.2814 0.0188</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.079 0.188</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.028 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.026 0.063</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">0.0954 -0.6726 0.7338 0.2436 0.7305 0.6379 0.9652 -0.1179 -0.2335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0011 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.843 -0.606 1.449</vector3>
                     <vector3 dictRef="g:coupling.g">-0.301 -0.216 0.517</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.202 0.483</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0634 -0.4089 0.9104 0.5352 0.756 0.3768 0.8423 -0.5111 -0.1709</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0011 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.266 -0.144 0.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.051 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.048 0.137</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">-0.3917 0.63 0.6706 0.2758 0.7757 -0.5677 0.8778 0.0374 0.4776</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.204 -0.168 0.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.06 0.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.056 0.124</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">-0.2892 0.7036 -0.6492 0.0562 0.6894 0.7222 0.9556 0.1724 -0.2389</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.432 -0.242 0.674</vector3>
                     <vector3 dictRef="g:coupling.g">-0.154 -0.086 0.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.144 -0.081 0.225</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">-0.0584 -0.0556 0.9967 -0.2648 0.9635 0.0383 0.9625 0.2618 0.071</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.317 -0.172 0.488</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.061 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.106 -0.057 0.163</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">0.2855 0.7915 0.5404 0.7574 0.1592 -0.6333 -0.5873 0.5901 -0.554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.184 -0.103 0.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.037 0.102</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.034 0.096</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">-0.4955 -0.2896 0.8189 0.5209 0.6554 0.5469 -0.6951 0.6976 -0.1739</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.026 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.009 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.009 0.036</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8005 0.3548 -0.483 0.2052 0.595 0.7771 -0.5631 0.7212 -0.4034</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.105 0.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.037 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.035 0.077</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1512 0.6294 0.7623 0.7289 0.4498 -0.5161 0.6677 -0.6337 0.3907</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -2.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.068 -0.028 0.095</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.01 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.009 0.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1456 0.6013 0.7857 0.5098 0.635 -0.5804 0.8479 -0.4851 0.214</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.201 0.423</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.072 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.067 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2266 0.6654 0.7112 0.8258 0.2559 -0.5025 -0.5164 0.7012 -0.4915</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.052 0.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.019 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.017 0.054</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">0.1126 0.731 0.673 0.8369 0.2953 -0.4608 -0.5356 0.6151 -0.5786</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.001 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.983 -0.527 1.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.351 -0.188 0.539</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.328 -0.176 0.504</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">0.7745 0.249 -0.5815 0.1262 0.8399 0.5278 0.6199 -0.4822 0.6191</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -1.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.013 0.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.005 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.004 0.025</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">0.0414 0.5457 0.837 0.6993 0.5825 -0.4143 0.7136 -0.6024 0.3575</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.123 -0.107 0.23</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.038 0.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.036 0.077</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">0.178 0.6665 0.724 0.8866 0.2105 -0.4118 -0.4269 0.7152 -0.5534</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.321 -0.211 0.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.075 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.07 0.178</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1569 0.4947 0.8548 0.8506 0.5075 -0.1376 -0.5019 0.7054 -0.5004</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.132 -0.121 0.253</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.043 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.04 0.084</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7411 0.6348 -0.2188 0.5601 -0.4047 0.7228 -0.3703 0.6582 0.6555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0324 -0.029 0.0614</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.997 -6.28 13.276</vector3>
                     <vector3 dictRef="g:coupling.g">-2.497 -2.241 4.737</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.334 -2.095 4.428</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5621 0.8269 -0.0146 -0.0324 0.0396 0.9987 0.8264 -0.5609 0.049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1385 -0.1335 0.272</vector3>
                     <vector3 dictRef="g:coupling.mhz">10.021 9.662 -19.683</vector3>
                     <vector3 dictRef="g:coupling.g">3.576 3.448 -7.023</vector3>
                     <vector3 dictRef="g:coupling.ten">3.343 3.223 -6.566</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.9934 0.1143 0.0092 -0.0972 0.8821 -0.4608 -0.0608 0.4569 0.8874</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0013 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.251 -0.172 0.423</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.061 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.057 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0838 0.9339 -0.3477 0.9956 -0.0639 0.0685 -0.0418 0.3519 0.9351</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.091 0.257</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.033 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.03 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0258 0.9167 -0.3989 0.9281 -0.1263 -0.3502 0.3714 0.3792 0.8475</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.213 0.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.076 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.071 0.156</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9597 -0.2805 0.0165 0.268 0.8961 -0.3537 0.0844 0.3439 0.9352</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.079 -0.055 0.134</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.02 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.018 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.781 0.6244 -0.012 -0.5842 0.7237 -0.3674 -0.2207 0.294 0.93</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.392 -0.366 0.758</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.131 0.27</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.122 0.253</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8854 0.0424 -0.4629 -0.1798 0.9496 -0.2568 0.4287 0.3106 0.8484</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.12 -0.09 0.21</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.032 0.075</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.03 0.07</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0477 0.7868 -0.6154 0.8524 -0.3533 -0.3855 0.5207 0.5061 0.6875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0025 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.455 -1.35 2.805</vector3>
                     <vector3 dictRef="g:coupling.g">-0.519 -0.482 1.001</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.485 -0.45 0.936</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">-0.0132 0.9802 -0.1978 0.958 -0.0443 -0.2834 0.2865 0.1932 0.9384</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.049 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.017 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.016 0.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.9633 -0.2654 0.0396 0.2675 0.9389 -0.2165 0.0203 0.2191 0.9755</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.183 -0.176 0.359</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.063 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.059 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5828 -0.5161 0.6276 -0.5666 0.8117 0.1413 0.5824 0.2733 0.7656</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.357 -0.352 0.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.126 0.253</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.119 -0.117 0.236</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1546 0.9731 -0.1711 0.9305 0.0851 -0.3564 0.3322 0.2143 0.9185</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.178 -0.17 0.347</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.06 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.057 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5593 0.0389 0.8281 -0.0556 0.9984 -0.0094 0.8271 0.0407 -0.5606</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0043 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.786 -0.576 1.362</vector3>
                     <vector3 dictRef="g:coupling.g">-0.28 -0.205 0.486</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.262 -0.192 0.454</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">0.3449 0.8937 -0.2871 0.6556 -0.4482 -0.6077 0.6718 -0.0214 0.7404</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.272 0.095 0.177</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 0.034 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 0.032 0.059</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5218 0.7437 -0.4179 0.8031 0.5935 0.0534 -0.2877 0.3077 0.9069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -6.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.361 -0.086 0.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.031 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.029 0.149</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">0.2754 0.1348 0.9518 0.0375 0.9879 -0.1507 0.9606 -0.0772 -0.267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -2.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.171 -0.03 0.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.011 0.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.01 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6805 0.3644 0.6358 0.2374 0.7112 -0.6617 0.6932 -0.6012 -0.3974</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.475 -0.365 0.839</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.13 0.299</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.122 0.28</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4511 0.3336 0.8277 -0.2938 0.9313 -0.2152 0.8427 0.1461 -0.5182</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -4.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.215 -0.051 0.266</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.018 0.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.017 0.089</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8557 -0.0251 0.5168 -0.0588 0.9876 0.1453 -0.5141 -0.1547 0.8437</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.967 -0.842 1.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.345 -0.3 0.645</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.323 -0.281 0.603</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">-0.1736 0.9348 -0.3099 0.9792 0.1974 0.0469 -0.105 0.2953 0.9496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -4.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.216 -0.054 0.27</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.019 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.018 0.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4143 -0.1004 0.9046 0.3497 0.9352 -0.0564 0.8403 -0.3397 -0.4225</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.228 -0.177 0.405</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.063 0.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.059 0.135</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5049 0.8203 -0.2685 0.4936 0.5296 0.6898 0.7081 0.2158 -0.6723</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.326 -0.312 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.111 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.104 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3091 0.8413 -0.4434 0.4027 0.5382 0.7404 0.8616 0.0504 -0.5051</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.16 0.421</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.057 0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.053 0.14</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8001 0.5252 -0.2899 0.5448 -0.4337 0.7177 -0.2512 0.7321 0.6331</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0273 -0.0251 0.0524</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.978 1.817 -3.795</vector3>
                     <vector3 dictRef="g:coupling.g">0.706 0.648 -1.354</vector3>
                     <vector3 dictRef="g:coupling.ten">0.66 0.606 -1.266</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT440518.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan 27 03:38:49 2026</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">1.08739214e+00 -2.11573304e+00 -6.73736784e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">2.7639 -5.3777 -1.7125</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.2842</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-200.8686 -218.4652 -182.5582</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">10.1386 -1.7648 -14.8619</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-0.2379 -17.8345 18.0725 10.1386 -1.7648 -14.8619</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">1.6438 -87.6443 49.4675 -79.4536 4.1915 7.3768 85.5716 18.2626 -91.5693 -13.5606</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8364.9712 -5766.8399 -10563.7823 -452.7878 -1137.4457 -420.2420 260.2323 -1095.7789 446.1861 -2284.4462 -2728.7365 -2768.7395 115.0275 -488.5570 -79.9901</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2314.4937294</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.762789</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750134</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">4.63E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">5.526E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">-0.1768904,-13.2595406,13.4364309,7.5378079,-1.3121101,-11.0494773</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C37H31N1O2P2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">0.9844969 -2.170529 -0.7516428</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="2">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.46892164"
                        y3="0.18247423"
                        z3="-1.50066865">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000006164 -0.000007488 0.000002036</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">0.000004768 -0.000003434 0.000001270</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">-0.000003500 0.000001525 -0.000010124</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">-0.000001097 -0.000005466 0.000000298</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">-0.000003364 -0.000004503 0.000001967</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">-0.000002725 -0.000004025 -0.000001931</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000090 0.000000365 -0.000001045</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">-0.000002119 -0.000002450 -0.000004452</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">-0.000000071 -0.000006238 -0.000000276</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">-0.000001573 -0.000000909 -0.000005442</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">-0.000000912 -0.000004889 -0.000004714</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000000906 -0.000009049 0.000009781</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000004659 -0.000003153 -0.000001518</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000003650 0.000006083 0.000004162</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000001149 0.000001642 0.000009146</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">-0.000000659 0.000005520 0.000004945</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">-0.000000997 -0.000005496 0.000006865</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003146 -0.000001270 0.000002757</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000000640 -0.000001486 0.000007548</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000002048 0.000000854 0.000008443</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000001121 -0.000005497 0.000005354</array>
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                  <atom elementType="H"
                        id="a56"
                        x3="3.988464"
                        y3="0.557202"
                        z3="2.318845">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a57"
                        x3="3.985998"
                        y3="0.491994"
                        z3="5.722863">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="2.227969"
                        y3="0.556606"
                        z3="6.977145">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="5.554355"
                        y3="0.445399"
                        z3="4.234616">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a60"
                        x3="4.679391"
                        y3="0.441237"
                        z3="6.565451">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a61"
                        x3="-0.529763"
                        y3="0.187728"
                        z3="2.627578">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a62"
                        x3="-1.61857"
                        y3="1.059197"
                        z3="2.519347">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a63"
                        x3="-0.708746"
                        y3="-1.120648"
                        z3="3.094707">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a64"
                        x3="-2.889993"
                        y3="0.618352"
                        z3="2.880668">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a65"
                        x3="-1.467353"
                        y3="2.07398"
                        z3="2.145951">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a66"
                        x3="-1.98392"
                        y3="-1.556048"
                        z3="3.445752">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a67"
                        x3="0.1437"
                        y3="-1.797609"
                        z3="3.191503">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a68"
                        x3="-3.071734"
                        y3="-0.686383"
                        z3="3.339832">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a69"
                        x3="-3.74282"
                        y3="1.294873"
                        z3="2.797005">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a70"
                        x3="-2.129405"
                        y3="-2.576528"
                        z3="3.805966">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a71"
                        x3="-4.070659"
                        y3="-1.030591"
                        z3="3.617181">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a72"
                        x3="1.112585"
                        y3="2.140751"
                        z3="1.518572">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="0.104753"
                        y3="1.626069"
                        z3="-0.697879">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a23 a49" order="S"/>
                  <bond atomRefs2="a24 a73" order="S"/>
                  <bond atomRefs2="a24 a25" order="S"/>
                  <bond atomRefs2="a25 a37" order="S"/>
                  <bond atomRefs2="a25 a26" order="S"/>
                  <bond atomRefs2="a26 a27" order="S"/>
                  <bond atomRefs2="a26 a28" order="S"/>
                  <bond atomRefs2="a27 a30" order="S"/>
                  <bond atomRefs2="a27 a29" order="S"/>
                  <bond atomRefs2="a28 a31" order="S"/>
                  <bond atomRefs2="a28 a32" order="S"/>
                  <bond atomRefs2="a29 a34" order="S"/>
                  <bond atomRefs2="a29 a33" order="S"/>
                  <bond atomRefs2="a31 a35" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a33 a36" order="S"/>
                  <bond atomRefs2="a37 a39" order="S"/>
                  <bond atomRefs2="a37 a38" order="S"/>
                  <bond atomRefs2="a38 a40" order="S"/>
                  <bond atomRefs2="a38 a41" order="S"/>
                  <bond atomRefs2="a39 a42" order="S"/>
                  <bond atomRefs2="a39 a43" order="S"/>
                  <bond atomRefs2="a40 a45" order="S"/>
                  <bond atomRefs2="a40 a44" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a42 a46" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a50 a51" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a51 a54" order="S"/>
                  <bond atomRefs2="a51 a53" order="S"/>
                  <bond atomRefs2="a52 a55" order="S"/>
                  <bond atomRefs2="a52 a56" order="S"/>
                  <bond atomRefs2="a53 a58" order="S"/>
                  <bond atomRefs2="a53 a57" order="S"/>
                  <bond atomRefs2="a55 a57" order="S"/>
                  <bond atomRefs2="a55 a59" order="S"/>
                  <bond atomRefs2="a57 a60" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a63" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a63 a66" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a64 a69" order="S"/>
                  <bond atomRefs2="a64 a68" order="S"/>
                  <bond atomRefs2="a66 a70" order="S"/>
                  <bond atomRefs2="a66 a68" order="S"/>
                  <bond atomRefs2="a68 a71" order="S"/>
               </bondArray>
               <formula concise="C37H31NO2P2"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">552.3489219999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1/C24H20O2P2.C13H11N/c25-28(23-17-9-3-10-18-23,24-19-11-4-12-20-24)26-27(21-13-5-1-6-14-21)22-15-7-2-8-16-22;14-13(11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-20H;1-10,14H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:8,19,57,68,4,6,15,17,53,55,64,66,2,3,13,14,51,52,62,63,1,12,50,61,72,49,23,48;33,44,29,31,40,42,27,28,38,39,26,37,25,24/E:(1,2)(3,4)(5,6,7,8)(9,10,11,12)(13,14,15,16)(17,18,19,20)(21,22)(23,24);(1,2)(3,4,5,6)(7,8,9,10)(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.1,28.4;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.2/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4OC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHO1H/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s23s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s24;/rC:2.4689,.1825,-1.5007;2.8,-.3103,-2.7775;2.6953,1.5308,-1.1748;3.2897,.5662,-3.7395;2.6888,-1.3689,-3.0212;3.1966,2.3887,-2.1476;2.4467,1.9181,-.1837;3.4846,1.9133,-3.4281;3.5325,.1904,-4.7352;3.3562,3.4403,-1.9026;3.8744,2.5955,-4.1866;.7157,-2.2165,-.6867;.403,-3.1556,.3107;.1721,-2.3337,-1.975;-.4636,-4.2011,.0158;.8368,-3.0701,1.3091;-.6772,-3.3969,-2.2594;.39,-1.593,-2.7458;-.9955,-4.3267,-1.269;-.7187,-4.9261,.7908;-1.1089,-3.4878,-3.2577;-1.6698,-5.1541,-1.4993;1.9227,-.9795,-.2757;-.4292,.754,-.6556;-1.4173,.7863,-1.4687;-2.3912,-.3409,-1.4784;-3.1264,-.6692,-2.6259;-2.5637,-1.1067,-.3175;-4.0168,-1.7418,-2.6091;-2.9954,-.0926,-3.544;-3.4657,-2.1647,-.2961;-1.9807,-.8573,.5684;-4.1944,-2.4861,-1.4428;-4.5781,-1.994,-3.5116;-3.5977,-2.7453,.6198;-4.9015,-3.3189,-1.4277;-1.6147,1.9267,-2.4146;-2.8659,2.5338,-2.5835;-.5103,2.425,-3.1194;-3.0035,3.6321,-3.4303;-3.7334,2.1533,-2.0392;-.6532,3.5135,-3.9768;.4663,1.948,-3.0018;-1.8996,4.1216,-4.1304;-3.9796,4.1087,-3.545;.2129,3.8867,-4.5282;-2.0122,4.9778,-4.7994;1.0925,.8044,2.1785;1.7476,-.397,1.188;2.2168,.6125,3.5718;1.7248,.6179,4.8821;3.5986,.5559,3.3398;2.613,.5558,5.9554;.6497,.6684,5.0715;4.4786,.4937,4.4159;3.9885,.5572,2.3188;3.986,.492,5.7229;2.228,.5566,6.9771;5.5544,.4454,4.2346;4.6794,.4412,6.5655;-.5298,.1877,2.6276;-1.6186,1.0592,2.5193;-.7087,-1.1206,3.0947;-2.89,.6184,2.8807;-1.4674,2.074,2.146;-1.9839,-1.556,3.4458;.1437,-1.7976,3.1915;-3.0717,-.6864,3.3398;-3.7428,1.2949,2.797;-2.1294,-2.5765,3.806;-4.0707,-1.0306,3.6172;1.1126,2.1408,1.5186;.1048,1.6261,-.6979;</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">prereaction</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 14 12 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 31 16 12 12 12 12 1 12 1 12 1 1 1 12 12 12 12 1 12 1 12 1 1 1 16 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="73">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 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 14.0030740 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 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 30.9737634 15.9949146 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 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="73">0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 2 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 1 0 0 0 0 0 1 0 1 0 1 1 1 0 0 0 0 1 0 1 0 1 1 1 0 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="73">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 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 4.5500000 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 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 12.9400000 5.6000000 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 3.6000000 1.0000000 3.6000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 5.6000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /opt/share/sw/Gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "int1NHsalt-pherot13_wB97XD_def2svp_SMD-DCM_ener_opt_freq.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 2 2 3 3 4 4 6 6 8 12 12 12 13 13 14 14 15 15 17 17 19 23 24 24 25 25 26 26 27 27 28 28 29 29 31 31 32 33 37 37 38 38 39 39 40 40 42 42 44 48 48 48 48 50 50 51 51 52 52 53 53 55 55 57 61 61 62 62 63 63 64 64 66 66 68 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="79">2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 49 25 73 26 37 27 28 29 30 31 32 33 34 33 35 61 36 38 39 40 41 42 43 44 45 44 46 47 49 50 61 72 51 52 53 54 55 56 57 58 57 59 60 62 63 64 65 66 67 68 69 68 70 71 73</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="79">1.4081 1.4055 1.7746 1.3905 1.092 1.3906 1.0928 1.3963 1.0915 1.396 1.0916 1.0921 1.4052 1.4032 1.7765 1.3897 1.0919 1.3902 1.091 1.3962 1.0915 1.3953 1.0914 1.092 1.585 1.28 1.0234 1.4896 1.4947 1.4018 1.4014 1.394 1.0921 1.3905 1.0895 1.3949 1.0923 1.3961 1.0924 2.7272 1.0926 1.401 1.4016 1.3937 1.0925 1.393 1.0932 1.3957 1.0923 1.3953 1.0924 1.0925 1.6893 1.8006 1.7926 1.4905 1.3997 1.4023 1.3945 1.0928 1.3915 1.0928 1.394 1.0919 1.3967 1.092 1.0924 1.3988 1.4007 1.3933 1.0918 1.3924 1.0928 1.3951 1.0918 1.3967 1.0919 1.0924 2.4886</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="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 25 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 28 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 49 49 49 50 50 61 23 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 32 32 32 48 48 62 61 61 64 61 61 66 62 62 68 63 63 68 64 64 66 48 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 32 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 48 48 48 48 48 48 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 61 61 61 61 61 62 62 62 63 63 63 64 64 64 66 66 66 68 68 68 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 49 49 73 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 61 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 50 61 72 61 72 72 48 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 48 62 63 62 63 63 64 65 65 66 67 67 68 69 69 68 70 70 66 71 71 73 72</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="128">120.5356 117.9834 121.1751 119.316 121.1734 119.5075 119.1892 120.9095 119.858 120.1956 119.5022 120.2975 120.3983 119.3468 120.2535 120.288 119.8419 119.8666 120.6432 116.8917 122.2612 119.4012 120.5512 120.0473 119.2335 120.9695 119.7844 120.0354 119.6541 120.3087 120.249 119.498 120.2419 120.4257 119.834 119.7393 120.3549 115.52 113.2344 110.7961 119.3261 121.54 119.1332 121.7011 119.2444 119.0474 120.3522 120.1056 119.5378 120.5579 118.8576 120.5843 120.1304 119.7293 120.1397 120.0706 119.7113 120.2174 170.5426 119.8294 120.0454 120.1252 121.6582 119.0428 119.2714 120.1949 119.8786 119.9213 120.4316 119.6447 119.9205 120.2027 119.7226 120.0747 119.995 119.7529 120.2521 119.8967 120.0373 120.0658 97.8011 104.664 111.8859 109.5468 115.4508 115.5661 147.7441 120.2971 119.4455 120.0937 119.7659 120.5445 119.6895 119.8022 120.4017 119.7958 120.0653 119.7043 120.2303 120.0451 119.7731 120.1819 120.2254 119.91 119.8645 115.095 76.4789 79.9741 118.0782 121.3655 120.5486 119.5438 119.8482 120.6062 119.5485 120.5619 119.8883 120.0089 119.7922 120.1978 119.9621 119.8292 120.2085 120.3861 119.8282 119.7856 101.7391 110.532</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="196">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="196">3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 73 73 25 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 26 31 27 27 34 34 28 28 35 35 28 28 28 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 50 61 72 49 49 61 61 72 72 49 49 49 50 50 50 72 72 72 49 50 61 48 48 52 52 48 48 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 59 32 32 48 48 63 63 32 32 48 48 62 62 61 61 65 65 61 61 67 67 62 62 69 69 63 63 70 70 48</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="196">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 61 61 61 61 61 61 61 61 61 61 61 61 62 62 62 62 63 63 63 63 64 64 64 64 66 66 66 66 72</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="196">2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 49 49 25 25 73 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 33 33 33 33 33 33 33 33 61 61 61 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 49 49 49 50 50 50 50 50 50 61 61 61 61 61 61 61 61 61 72 72 72 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 62 62 62 62 62 62 63 63 63 63 63 63 64 64 64 64 66 66 66 66 68 68 68 68 68 68 68 68 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="196">4 5 4 5 6 7 6 7 12 49 12 49 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 49 1 49 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 48 48 26 37 72 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 61 61 31 36 31 36 29 36 29 36 48 62 63 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 23 23 23 51 52 51 52 51 52 32 62 63 32 62 63 32 62 63 73 73 73 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 64 65 64 65 64 65 66 67 66 67 66 67 68 69 68 69 68 70 68 70 66 71 66 71 64 71 64 71 24</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="196">-3.3393 176.0188 -177.0614 2.2968 2.7953 -179.6008 176.3147 -6.0813 -45.8457 172.3245 140.4744 -1.3554 1.7479 -179.0424 -177.6211 1.5886 -0.6655 178.8939 -178.2951 1.2643 0.3546 179.6754 -178.8487 0.4721 -0.9064 179.7729 179.5382 0.2176 -0.614 179.2271 -175.5422 4.2989 -0.3521 178.3552 174.298 -6.9946 175.7717 -41.596 0.932 143.5644 1.217 -179.2713 -178.6249 0.8868 0.7143 179.5084 -178.0086 0.7855 -0.8657 179.5065 179.6257 -0.002 -0.1142 179.5138 -178.8994 0.7287 50.5732 -93.9519 -174.7978 5.4819 148.7687 -153.1031 25.9189 26.624 -154.3541 -133.831 44.2424 46.4482 -135.4784 179.0981 -0.1408 0.0743 -179.1646 179.9777 0.1204 -0.9742 179.1685 0.8076 -179.4765 -179.9491 -0.2333 0.9914 -179.2889 -179.1537 0.566 29.3201 -150.5373 -0.796 179.2637 179.4893 -0.451 -0.1 179.8402 -179.8182 0.122 -66.633 48.3237 173.3097 177.2275 -1.9475 -0.8415 179.9834 -177.9998 2.6459 0.1202 -179.2341 0.9438 -179.106 -179.8815 0.0687 0.5016 -179.3995 179.8542 -0.047 -0.317 179.5257 179.733 -0.4243 -0.4045 179.7529 179.4961 -0.3465 -158.3837 88.9775 -36.8853 -136.4022 48.242 -27.7525 156.8917 104.7895 -70.5663 -45.2945 -132.8427 48.1649 -149.2866 123.1651 -55.8272 78.2314 -9.3169 171.6908 49.6603 160.3423 -69.9829 -175.8413 4.2717 -0.5157 179.5972 175.9052 -4.2821 0.5398 -179.6475 0.1541 -179.7891 -179.9579 0.0989 -0.2016 179.7451 179.9845 -0.0687 0.184 -179.8634 -179.8732 0.0794 -0.1599 179.8875 179.8936 -0.0591 69.5447 -109.9669 -178.9789 1.5095 0.022 -179.4896 -67.2834 113.1253 179.3482 -0.2431 0.3806 -179.2107 -0.3423 -179.9479 179.1655 -0.4401 -0.4617 179.7123 179.1323 -0.6936 0.2615 -179.6697 179.8655 -0.0657 0.1443 -179.9244 179.9696 -0.0991 20.1744</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="196">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="213">0.00006 0.00236 0.00310 0.00395 0.00423 0.00713 0.00753 0.00930 0.01164 0.01264 0.01374 0.01420 0.01465 0.01611 0.01635 0.01661 0.01718 0.01779 0.01782 0.01814 0.01817 0.01834 0.01840 0.01854 0.01859 0.01882 0.01901 0.01925 0.02031 0.02077 0.02156 0.02192 0.02214 0.02258 0.02319 0.02385 0.02432 0.02450 0.02473 0.02493 0.02544 0.02587 0.02625 0.02651 0.02660 0.02669 0.02679 0.02746 0.02757 0.02794 0.02826 0.02849 0.02868 0.02888 0.02928 0.02963 0.02979 0.02999 0.03005 0.03013 0.03027 0.03034 0.03054 0.03066 0.03098 0.03214 0.03346 0.03399 0.04248 0.05078 0.05712 0.06347 0.06773 0.09553 0.10337 0.10759 0.10787 0.10808 0.10817 0.10844 0.10895 0.11142 0.11326 0.11397 0.11426 0.11442 0.11547 0.11712 0.11817 0.11869 0.11931 0.11989 0.12094 0.12145 0.12150 0.12157 0.12207 0.12237 0.12237 0.12366 0.12593 0.12651 0.12707 0.12762 0.12818 0.13987 0.14638 0.15710 0.16272 0.16700 0.17376 0.17440 0.18226 0.18394 0.18523 0.18825 0.18955 0.19029 0.19160 0.19205 0.19227 0.19234 0.19284 0.19338 0.19344 0.19377 0.19514 0.19908 0.19950 0.20712 0.21182 0.22122 0.23156 0.23423 0.24908 0.26466 0.27249 0.28845 0.28869 0.28971 0.29078 0.29258 0.29710 0.32127 0.33334 0.35021 0.35678 0.36195 0.36283 0.36361 0.36373 0.36379 0.36416 0.36454 0.36460 0.36485 0.36487 0.36497 0.36524 0.36545 0.36583 0.36599 0.36603 0.36622 0.36637 0.36652 0.36674 0.36689 0.36734 0.36739 0.36774 0.36790 0.36841 0.36865 0.37096 0.37267 0.41613 0.41696 0.41999 0.42671 0.42976 0.42997 0.43126 0.43291 0.43336 0.43438 0.43484 0.43579 0.43863 0.44127 0.47875 0.48109 0.48297 0.48465 0.48567 0.48754 0.48838 0.48892 0.49001 0.49083 0.49121 0.49141 0.51425 0.52576 0.52675 0.52716 0.52783 0.52808 0.53361 0.63483 0.65847 0.75585 1.37838</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 85.04 degrees.</array>
                     <list cmlx:templateRef="iterationList">
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                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">2 2 3 1 1 4 1 1 6 2 2 8 3 3 8 4 4 6 13 13 14 12 12 15 12 12 17 13 13 19 14 14 19 15 15 17 1 1 12 25 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 28 29 29 31 25 25 38 37 37 40 37 37 42 38 38 44 39 39 44 40 40 42 49 49 49 50 50 61 23 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 32 32 32 48 48 62 61 61 64 61 61 66 62 62 68 63 63 68 64 64 66 48 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 2 2 2 3 3 3 4 4 4 6 6 6 8 8 8 12 12 12 13 13 13 14 14 14 15 15 15 17 17 17 19 19 19 23 23 23 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 32 33 33 33 37 37 37 38 38 38 39 39 39 40 40 40 42 42 42 44 44 44 48 48 48 48 48 48 49 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 61 61 61 61 61 61 62 62 62 63 63 63 64 64 64 66 66 66 68 68 68 72 73</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">3 23 23 4 5 5 6 7 7 8 9 9 8 10 10 6 11 11 14 23 23 15 16 16 17 18 18 19 20 20 19 21 21 17 22 22 12 49 49 73 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 61 31 36 36 38 39 39 40 41 41 42 43 43 44 45 45 44 46 46 42 47 47 50 61 72 61 72 72 48 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 48 62 63 62 63 63 64 65 65 66 67 67 68 69 69 68 70 70 66 71 71 73 72</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="128">120.5356 117.9834 121.1751 119.316 121.1734 119.5075 119.1892 120.9095 119.858 120.1956 119.5022 120.2975 120.3983 119.3468 120.2535 120.288 119.8419 119.8666 120.6432 116.8917 122.2612 119.4012 120.5512 120.0473 119.2335 120.9695 119.7844 120.0354 119.6541 120.3087 120.249 119.498 120.2419 120.4257 119.834 119.7393 120.3549 115.52 113.2344 110.7961 119.3261 121.54 119.1332 121.7011 119.2444 119.0474 120.3522 120.1056 119.5378 120.5579 118.8576 120.5843 120.1304 119.7293 120.1397 120.0706 119.7113 120.2174 170.5426 119.8294 120.0454 120.1252 121.6582 119.0428 119.2714 120.1949 119.8786 119.9213 120.4316 119.6447 119.9205 120.2027 119.7226 120.0747 119.995 119.7529 120.2521 119.8967 120.0373 120.0658 97.8011 104.664 111.8859 109.5468 115.4508 115.5661 147.7441 120.2971 119.4455 120.0937 119.7659 120.5445 119.6895 119.8022 120.4017 119.7958 120.0653 119.7043 120.2303 120.0451 119.7731 120.1819 120.2254 119.91 119.8645 115.095 76.4789 79.9741 118.0782 121.3655 120.5486 119.5438 119.8482 120.6062 119.5485 120.5619 119.8883 120.0089 119.7922 120.1978 119.9621 119.8292 120.2085 120.3861 119.8282 119.7856 101.7391 110.532</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="195">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="195">3 3 23 23 2 2 23 23 2 2 3 3 1 1 5 5 1 1 7 7 2 2 9 9 3 3 10 10 14 14 23 23 13 13 23 23 13 13 14 14 12 12 16 16 12 12 18 18 13 13 20 20 14 14 21 21 1 12 73 73 25 24 24 37 37 24 24 26 26 25 25 28 28 25 25 27 27 26 26 30 30 26 26 32 32 26 31 27 27 34 34 28 28 35 35 28 28 28 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 50 61 72 49 49 61 61 72 72 49 49 49 50 50 50 72 72 72 49 50 61 48 48 52 52 48 48 51 51 50 50 54 54 50 50 56 56 51 51 58 58 52 52 59 59 32 32 48 48 63 63 32 32 48 48 62 62 61 61 65 65 61 61 67 67 62 62 69 69 63 63 70 70</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="195">1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 6 6 6 6 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 23 23 24 24 24 25 25 25 25 25 25 25 25 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 28 28 29 29 29 29 31 31 31 31 32 32 32 37 37 37 37 37 37 37 37 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 48 50 50 50 50 50 50 50 50 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 61 61 61 61 61 61 61 61 61 61 61 61 62 62 62 62 63 63 63 63 64 64 64 64 66 66 66 66</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="195">2 2 2 2 3 3 3 3 23 23 23 23 4 4 4 4 6 6 6 6 8 8 8 8 8 8 8 8 13 13 13 13 14 14 14 14 23 23 23 23 15 15 15 15 17 17 17 17 19 19 19 19 19 19 19 19 49 49 25 25 73 26 26 26 26 37 37 37 37 27 27 27 27 28 28 28 28 29 29 29 29 31 31 31 31 32 32 33 33 33 33 33 33 33 33 61 61 61 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 49 49 49 50 50 50 50 50 50 61 61 61 61 61 61 61 61 61 72 72 72 51 51 51 51 52 52 52 52 53 53 53 53 55 55 55 55 57 57 57 57 57 57 57 57 62 62 62 62 62 62 63 63 63 63 63 63 64 64 64 64 66 66 66 66 68 68 68 68 68 68 68 68</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="195">4 5 4 5 6 7 6 7 12 49 12 49 8 9 8 9 8 10 8 10 6 11 6 11 4 11 4 11 15 16 15 16 17 18 17 18 1 49 1 49 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 48 48 26 37 72 27 28 27 28 38 39 38 39 29 30 29 30 31 32 31 32 33 34 33 34 33 35 33 35 61 61 31 36 31 36 29 36 29 36 48 62 63 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 23 23 23 51 52 51 52 51 52 32 62 63 32 62 63 32 62 63 73 73 73 53 54 53 54 55 56 55 56 57 58 57 58 57 59 57 59 55 60 55 60 53 60 53 60 64 65 64 65 64 65 66 67 66 67 66 67 68 69 68 69 68 70 68 70 66 71 66 71 64 71 64 71</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="195">-3.3393 176.0188 -177.0614 2.2968 2.7953 -179.6008 176.3147 -6.0813 -45.8457 172.3245 140.4744 -1.3554 1.7479 -179.0424 -177.6211 1.5886 -0.6655 178.8939 -178.2951 1.2643 0.3546 179.6754 -178.8487 0.4721 -0.9064 179.7729 179.5382 0.2176 -0.614 179.2271 -175.5422 4.2989 -0.3521 178.3552 174.298 -6.9946 175.7717 -41.596 0.932 143.5644 1.217 -179.2713 -178.6249 0.8868 0.7143 179.5084 -178.0086 0.7855 -0.8657 179.5065 179.6257 -0.002 -0.1142 179.5138 -178.8994 0.7287 50.5732 -93.9519 -174.7978 5.4819 148.7687 -153.1031 25.9189 26.624 -154.3541 -133.831 44.2424 46.4482 -135.4784 179.0981 -0.1408 0.0743 -179.1646 179.9777 0.1204 -0.9742 179.1685 0.8076 -179.4765 -179.9491 -0.2333 0.9914 -179.2889 -179.1537 0.566 29.3201 -150.5373 -0.796 179.2637 179.4893 -0.451 -0.1 179.8402 -179.8182 0.122 -66.633 48.3237 173.3097 177.2275 -1.9475 -0.8415 179.9834 -177.9998 2.6459 0.1202 -179.2341 0.9438 -179.106 -179.8815 0.0687 0.5016 -179.3995 179.8542 -0.047 -0.317 179.5257 179.733 -0.4243 -0.4045 179.7529 179.4961 -0.3465 -158.3837 88.9775 -36.8853 -136.4022 48.242 -27.7525 156.8917 104.7895 -70.5663 -45.2945 -132.8427 48.1649 -149.2866 123.1651 -55.8272 78.2314 -9.3169 171.6908 49.6603 160.3423 -69.9829 -175.8413 4.2717 -0.5157 179.5972 175.9052 -4.2821 0.5398 -179.6475 0.1541 -179.7891 -179.9579 0.0989 -0.2016 179.7451 179.9845 -0.0687 0.184 -179.8634 -179.8732 0.0794 -0.1599 179.8875 179.8936 -0.0591 69.5447 -109.9669 -178.9789 1.5095 0.022 -179.4896 -67.2834 113.1253 179.3482 -0.2431 0.3806 -179.2107 -0.3423 -179.9479 179.1655 -0.4401 -0.4617 179.7123 179.1323 -0.6936 0.2615 -179.6697 179.8655 -0.0657 0.1443 -179.9244 179.9696 -0.0991</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="195">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                  </module>
                  <scalar dictRef="l103.converged.count">1</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">def2SVP</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">73</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">73</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D2</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0778781101</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">Dichloromethane</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">8.930000</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.028346</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">0.1009600 0.0716732 0.0605583</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=   765   762   762   765   765 MxSgAt=    73 MxSgA2=    73.</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">-2314.49372937261</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2314.49372937</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">0.7628</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.294433899531e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.619503277856e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.174652281050e+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= 13421772800 LenX= 13420494341 LenY= 13419864699</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  32 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on MAX density matrix=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on             energy=1.00D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">No special actions if energy rises.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Fock matrices will be formed incrementally for  20 cycles.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502"/>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7628</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    73.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     74 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <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=11111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=   8.9300, EpsInf=   2.0283)</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">22259 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=   13421772800 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   222 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= 1.83D-13 1.00D-09 XBig12= 4.72D+02 3.68D+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">220 vectors produced by pass  1 Test12= 1.83D-13 1.00D-09 XBig12= 4.19D+01 8.03D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  2 Test12= 1.83D-13 1.00D-09 XBig12= 1.08D+00 1.77D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  3 Test12= 1.83D-13 1.00D-09 XBig12= 1.88D-02 1.21D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  4 Test12= 1.83D-13 1.00D-09 XBig12= 2.25D-04 9.39D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  5 Test12= 1.83D-13 1.00D-09 XBig12= 2.56D-06 9.23D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">218 vectors produced by pass  6 Test12= 1.83D-13 1.00D-09 XBig12= 2.63D-08 8.37D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">130 vectors produced by pass  7 Test12= 1.83D-13 1.00D-09 XBig12= 2.36D-10 7.29D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">20 vectors produced by pass  8 Test12= 1.83D-13 1.00D-09 XBig12= 2.38D-12 9.54D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass  9 Test12= 1.83D-13 1.00D-09 XBig12= 3.05D-14 1.05D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 10 Test12= 1.83D-13 1.00D-09 XBig12= 5.11D-15 3.27D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 11 Test12= 1.83D-13 1.00D-09 XBig12= 4.65D-15 2.33D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">4 vectors produced by pass 12 Test12= 1.83D-13 1.00D-09 XBig12= 4.58D-15 2.50D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 13 Test12= 1.83D-13 1.00D-09 XBig12= 3.00D-15 2.30D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass 14 Test12= 1.83D-13 1.00D-09 XBig12= 3.25D-16 1.11D-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  1706 with   222 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      601.58 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">611.200 104.119 585.518 1.504 -88.888 608.014</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">497.596 62.100 489.377 1.130 -61.410 506.684</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="73">C C C C H C H C H H H C C C C H C H C H H H P N C C C C C H C H C H H H C C C C H C H C H H H P O C C C C H C H C H H H C C C C H C H C H H H O H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="73">13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 14 13 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 31 17 13 13 13 13 1 13 1 13 1 1 1 13 13 13 13 1 13 1 13 1 1 1 17 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">0.02053 0.01320 0.01776 -0.01261 -0.00119 -0.00989 -0.00101 0.01654 0.00060 0.00070 -0.00135 0.03204 0.01133 0.01792 -0.01032 -0.00090 -0.00640 -0.00085 0.01303 0.00044 0.00080 -0.00105 0.55856 0.01213 0.00003 0.00098 0.00007 0.00025 -0.00017 -0.00002 -0.00017 0.00003 0.00043 -0.00000 0.00002 -0.00003 0.00049 0.00006 0.00006 -0.00001 0.00000 0.00014 0.00001 0.00007 0.00000 0.00000 -0.00000 0.01472 0.16340 -0.00102 -0.00015 -0.00015 -0.00000 0.00000 0.00005 0.00003 -0.00005 -0.00000 -0.00000 0.00000 0.00506 0.00041 0.00013 0.00001 -0.00000 -0.00015 -0.00002 0.00034 0.00003 0.00002 -0.00003 0.00431 -0.00014</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">23.08131 14.84182 19.96705 -14.17157 -5.30250 -11.12093 -4.51445 18.59180 2.69922 3.14436 -6.04057 36.02032 12.73415 20.14874 -11.59607 -4.00176 -7.19892 -3.78396 14.64581 1.98725 3.58533 -4.70551 1011.60926 3.92082 0.03313 1.09673 0.07838 0.28215 -0.19653 -0.08621 -0.18743 0.14479 0.48533 -0.00344 0.08360 -0.14681 0.55556 0.06686 0.06609 -0.01432 0.01807 0.16230 0.04143 0.08183 0.01691 0.02139 -0.00811 26.65773 -99.05480 -1.14334 -0.17292 -0.17332 -0.00033 0.00961 0.06046 0.14441 -0.06162 -0.01790 -0.01782 0.02025 5.69058 0.46140 0.14117 0.01459 -0.01969 -0.16561 -0.08199 0.38706 0.14881 0.08787 -0.12471 -2.61520 -0.61936</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">8.23599 5.29593 7.12474 -5.05677 -1.89206 -3.96823 -1.61087 6.63402 0.96315 1.12199 -2.15542 12.85295 4.54386 7.18957 -4.13777 -1.42793 -2.56875 -1.35021 5.22599 0.70910 1.27933 -1.67904 360.96734 1.39905 0.01182 0.39134 0.02797 0.10068 -0.07013 -0.03076 -0.06688 0.05166 0.17318 -0.00123 0.02983 -0.05238 0.19824 0.02386 0.02358 -0.00511 0.00645 0.05791 0.01478 0.02920 0.00603 0.00763 -0.00289 9.51214 -35.34522 -0.40797 -0.06170 -0.06185 -0.00012 0.00343 0.02157 0.05153 -0.02199 -0.00639 -0.00636 0.00723 2.03054 0.16464 0.05037 0.00521 -0.00703 -0.05910 -0.02926 0.13811 0.05310 0.03135 -0.04450 -0.93317 -0.22100</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">7.69910 4.95070 6.66029 -4.72713 -1.76872 -3.70954 -1.50586 6.20156 0.90036 1.04885 -2.01492 12.01508 4.24766 6.72090 -3.86803 -1.33484 -2.40130 -1.26219 4.88532 0.66287 1.19594 -1.56959 337.43653 1.30785 0.01105 0.36583 0.02614 0.09412 -0.06556 -0.02876 -0.06252 0.04830 0.16189 -0.00115 0.02789 -0.04897 0.18532 0.02230 0.02205 -0.00478 0.00603 0.05414 0.01382 0.02730 0.00564 0.00713 -0.00271 8.89206 -33.04113 -0.38138 -0.05768 -0.05781 -0.00011 0.00321 0.02017 0.04817 -0.02055 -0.00597 -0.00594 0.00675 1.89817 0.15390 0.04709 0.00487 -0.00657 -0.05524 -0.02735 0.12911 0.04964 0.02931 -0.04160 -0.87234 -0.20660</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="73">-0.076999 0.073406 0.077464 -0.038069 -0.004560 -0.033713 -0.004605 0.077559 -0.001523 -0.001429 0.000502 0.050272 0.034270 -0.000347 -0.013592 -0.001313 -0.016809 -0.002064 0.032507 0.000210 -0.000346 0.001631 0.975602 -0.005683 0.001107 0.003759 0.001483 0.002677 0.000651 0.000550 0.001224 0.002449 0.001854 0.000455 0.001085 0.000824 0.000186 0.000185 -0.000093 0.000195 0.000462 0.000014 0.000097 -0.000064 0.000121 -0.000148 -0.000051 -0.018468 0.141876 -0.001849 -0.000678 -0.000887 -0.000564 -0.000613 -0.000435 -0.000418 -0.000244 -0.000341 0.000012 -0.000211 0.005097 0.000659 -0.000871 0.001283 0.000306 0.001049 -0.000436 -0.000410 0.000422 0.000301 0.000490 -0.021638 0.001250</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="73">0.042346 -0.041178 -0.039326 0.021026 0.001661 0.017541 0.001665 -0.042100 0.001543 -0.000086 -0.001145 -0.031235 -0.004899 -0.000939 0.001046 -0.002070 0.006073 -0.002628 0.000603 0.000233 0.000837 0.003206 -0.181494 0.012102 -0.001104 -0.001859 -0.000478 -0.001184 -0.000298 -0.000517 -0.000636 -0.001283 -0.000146 -0.000340 -0.000579 -0.000238 -0.000135 0.000256 0.000504 0.000044 -0.000116 0.000206 0.000000 0.000033 0.000020 0.000225 0.000117 0.008807 -0.009316 -0.000364 -0.000842 -0.001120 -0.000257 -0.000523 -0.000453 -0.000657 -0.000671 -0.000283 -0.000514 -0.000288 -0.004269 -0.001476 -0.001399 -0.000233 0.000105 -0.000465 -0.001459 -0.001250 -0.000207 -0.000519 -0.000431 0.015848 0.001890</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="73">0.034653 -0.032228 -0.038138 0.017042 0.002898 0.016172 0.002940 -0.035459 -0.000020 0.001515 0.000643 -0.019036 -0.029371 0.001285 0.012547 0.003384 0.010736 0.004692 -0.033110 -0.000444 -0.000490 -0.004837 -0.794108 -0.006418 -0.000003 -0.001900 -0.001005 -0.001492 -0.000353 -0.000033 -0.000589 -0.001165 -0.001708 -0.000114 -0.000506 -0.000585 -0.000052 -0.000441 -0.000412 -0.000239 -0.000347 -0.000220 -0.000097 0.000031 -0.000141 -0.000077 -0.000066 0.009660 -0.132561 0.002212 0.001520 0.002007 0.000821 0.001136 0.000888 0.001076 0.000915 0.000624 0.000502 0.000499 -0.000827 0.000818 0.002270 -0.001050 -0.000410 -0.000584 0.001896 0.001659 -0.000215 0.000218 -0.000059 0.005790 -0.003140</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="73">0.002118 -0.023458 -0.002389 0.013791 0.000214 0.016135 -0.000228 -0.027789 0.001292 0.000515 0.002305 0.064127 -0.040396 -0.036824 0.026061 0.003399 0.024873 0.001226 -0.048246 0.002025 0.001716 0.003562 -1.249379 -0.009351 -0.000574 -0.001257 -0.001323 -0.000713 0.000036 -0.000303 0.000597 -0.000410 -0.001801 0.000050 0.000355 0.000311 -0.001144 -0.000542 -0.001068 -0.000416 -0.000484 -0.000641 -0.001328 -0.000270 -0.000272 -0.000450 -0.000247 -0.023606 -0.190300 -0.000190 -0.000082 0.000722 0.000089 -0.000160 0.000288 0.002045 0.000086 0.000008 0.000314 0.000071 0.000452 -0.000852 0.000442 -0.000166 -0.000992 0.000106 0.000400 0.000122 -0.000308 0.000283 0.000097 -0.015199 -0.002004</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="73">-0.009267 0.033369 0.030693 -0.019750 0.000097 -0.020644 0.000520 0.038774 -0.000759 -0.001496 -0.002206 0.034310 -0.024383 -0.031860 0.011792 -0.001579 0.011784 0.000817 -0.021821 0.000873 0.000722 0.000497 0.607108 0.002413 0.002374 0.000040 0.000343 -0.000048 0.000549 0.000724 0.000039 -0.000899 -0.000542 0.000442 -0.000459 0.000100 0.000852 0.000288 0.000636 0.000205 0.000208 0.000335 0.001118 0.000421 0.000160 0.000303 0.000179 -0.021417 0.016475 -0.000245 -0.000085 0.001594 0.000108 -0.000432 0.000903 0.002794 0.000394 0.000019 0.000890 0.000295 -0.007419 0.000575 -0.001484 -0.000716 -0.000711 -0.001489 -0.002258 -0.000306 -0.000423 -0.000851 -0.000500 -0.011822 0.000197</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="73">-0.045121 -0.008649 -0.001201 0.001295 0.002726 0.001233 0.004081 -0.012349 -0.001680 -0.000917 -0.006819 -0.004914 0.014451 0.037728 -0.007649 -0.003131 -0.004093 -0.003096 0.017457 0.000684 -0.000310 0.002713 -0.397753 -0.010375 -0.001309 0.000018 0.000226 0.000023 -0.000057 -0.000285 -0.000000 0.000326 0.000701 -0.000010 0.000092 0.000038 -0.001210 -0.000023 -0.000702 -0.000370 -0.000139 -0.000750 -0.001779 -0.000145 -0.000150 -0.000651 -0.000256 0.039489 -0.011096 0.001799 0.001033 0.001745 0.000453 0.000576 0.000592 0.002805 0.000339 0.000215 0.000419 0.000193 -0.000380 0.000692 0.001745 -0.000099 0.000491 -0.000517 -0.000646 0.001028 0.000165 -0.000253 0.000043 0.036290 -0.000680</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">0.996 0.0156 0.0884 -0.0754 0.6793 0.73 0.0486 0.7337 -0.6777</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0778 -0.0064 0.0842</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.438 -0.856 11.294</vector3>
                     <vector3 dictRef="g:coupling.g">-3.725 -0.305 4.03</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.482 -0.285 3.767</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.074 0.9214 0.3815 -0.3262 -0.3392 0.8824 0.9424 -0.1897 0.2755</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0466 -0.0412 0.0879</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.259 -5.534 11.793</vector3>
                     <vector3 dictRef="g:coupling.g">-2.233 -1.975 4.208</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.088 -1.846 3.934</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">-0.2389 0.0907 0.9668 0.0422 0.9957 -0.083 0.9701 -0.0209 0.2417</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0458 -0.0393 0.0852</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.151 -5.277 11.428</vector3>
                     <vector3 dictRef="g:coupling.g">-2.195 -1.883 4.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.052 -1.76 3.812</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">0.9363 -0.1951 0.2922 -0.0888 0.6733 0.734 0.3399 0.7132 -0.613</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0471 0.0206 0.0265</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.321 2.767 3.554</vector3>
                     <vector3 dictRef="g:coupling.g">-2.256 0.987 1.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.108 0.923 1.186</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">0.9994 -0.0341 -5.0E-4 0.0263 0.7805 -0.6246 0.0217 0.6242 0.781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -5.0E-4 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.437 -0.273 2.71</vector3>
                     <vector3 dictRef="g:coupling.g">-0.869 -0.098 0.967</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.813 -0.091 0.904</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9177 -0.2428 0.3143 -0.0176 0.7659 0.6428 -0.3968 -0.5954 0.6986</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0451 0.0182 0.0268</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.046 2.443 3.603</vector3>
                     <vector3 dictRef="g:coupling.g">-2.157 0.872 1.285</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.017 0.815 1.202</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">0.9843 0.1188 -0.1305 -0.1751 0.7514 -0.6362 0.0224 0.6491 0.7604</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.0017 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.508 -0.927 3.435</vector3>
                     <vector3 dictRef="g:coupling.g">-0.895 -0.331 1.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.837 -0.309 1.146</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0378 0.7482 0.6623 -0.3617 -0.6281 0.6889 0.9315 -0.2135 0.2944</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0516 -0.0446 0.0962</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.928 -5.979 12.907</vector3>
                     <vector3 dictRef="g:coupling.g">-2.472 -2.134 4.605</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.311 -1.994 4.305</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">8</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9499 -0.2894 0.1181 0.0521 0.519 0.8532 0.3082 0.8043 -0.5081</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0011 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.073 -0.581 1.654</vector3>
                     <vector3 dictRef="g:coupling.g">-0.383 -0.207 0.59</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.358 -0.194 0.552</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">0.9267 -0.0699 0.3694 -0.0763 0.9272 0.3668 -0.3681 -0.3681 0.8538</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -5.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.101 -0.262 1.363</vector3>
                     <vector3 dictRef="g:coupling.g">-0.393 -0.094 0.486</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.367 -0.087 0.455</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">-0.0402 0.7572 0.652 0.9193 -0.2277 0.321 -0.3915 -0.6123 0.6869</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -8.0E-4 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.809 -0.448 4.257</vector3>
                     <vector3 dictRef="g:coupling.g">-1.359 -0.16 1.519</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.271 -0.149 1.42</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">11</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5019 0.7787 0.3765 -0.0271 -0.4492 0.893 0.8645 0.4381 0.2465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0749 -0.0176 0.0926</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.057 -2.362 12.419</vector3>
                     <vector3 dictRef="g:coupling.g">-3.589 -0.843 4.432</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.355 -0.788 4.143</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">0.2835 -0.0721 0.9562 0.506 0.8583 -0.0853 0.8146 -0.508 -0.2799</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0377 -0.0301 0.0678</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.058 -4.046 9.103</vector3>
                     <vector3 dictRef="g:coupling.g">-1.805 -1.444 3.248</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.687 -1.349 3.037</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4152 0.8065 -0.4209 0.7145 -0.0028 0.6996 -0.5631 0.5912 0.5774</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0396 -0.0314 0.071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.312 -4.214 9.525</vector3>
                     <vector3 dictRef="g:coupling.g">-1.895 -1.504 3.399</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.772 -1.406 3.177</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">0.7701 -0.5776 -0.2709 0.0828 -0.3305 0.9402 0.6326 0.7464 0.2067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0373 0.0163 0.021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.004 2.184 2.82</vector3>
                     <vector3 dictRef="g:coupling.g">-1.785 0.779 1.006</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.669 0.728 0.941</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5945 0.785 0.1742 0.7039 0.4033 0.5847 -0.3887 -0.4702 0.7923</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -7.0E-4 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.849 -0.361 3.21</vector3>
                     <vector3 dictRef="g:coupling.g">-1.017 -0.129 1.145</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.95 -0.12 1.071</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">16</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8215 -0.5113 -0.2524 0.045 -0.3832 0.9226 0.5684 0.7692 0.2918</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0359 0.013 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.819 1.746 3.073</vector3>
                     <vector3 dictRef="g:coupling.g">-1.719 0.623 1.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.607 0.582 1.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4962 0.8094 0.314 0.867 0.4807 0.131 0.0449 -0.3373 0.9403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0013 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.444 -0.673 3.117</vector3>
                     <vector3 dictRef="g:coupling.g">-0.872 -0.24 1.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.815 -0.224 1.04</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">0.079 -0.3089 0.9478 0.6173 0.7617 0.1968 0.7828 -0.5695 -0.2509</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0406 -0.034 0.0746</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.451 -4.56 10.011</vector3>
                     <vector3 dictRef="g:coupling.g">-1.945 -1.627 3.572</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.818 -1.521 3.339</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.727 -0.6751 -0.1253 -0.1444 -0.3288 0.9333 0.6712 0.6604 0.3366</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -8.0E-4 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.971 -0.437 1.409</vector3>
                     <vector3 dictRef="g:coupling.g">-0.347 -0.156 0.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.324 -0.146 0.47</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">20</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.733 -0.4991 -0.4622 0.3368 -0.3241 0.884 0.591 0.8037 0.0695</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -1.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.051 -0.054 1.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.375 -0.019 0.394</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.351 -0.018 0.369</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">21</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.093 -0.3234 0.9417 0.8065 -0.5302 -0.2617 0.5839 0.7838 0.2115</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -9.0E-4 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.052 -0.466 3.517</vector3>
                     <vector3 dictRef="g:coupling.g">-1.089 -0.166 1.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.018 -0.155 1.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">22</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1429 0.6054 0.783 0.5622 0.6014 -0.5676 0.8146 -0.5213 0.2544</matrix>
                     <vector3 dictRef="g:coupling.au">-0.9908 -0.974 1.9648</vector3>
                     <vector3 dictRef="g:coupling.mhz">-214.204 -210.555 424.759</vector3>
                     <vector3 dictRef="g:coupling.g">-76.433 -75.131 151.564</vector3>
                     <vector3 dictRef="g:coupling.ten">-71.451 -70.233 141.684</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4608 0.497 0.7353 0.8175 0.0848 -0.5697 -0.3455 0.8636 -0.3672</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0119 -0.0083 0.0203</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.46 -0.321 0.781</vector3>
                     <vector3 dictRef="g:coupling.g">-0.164 -0.115 0.279</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.153 -0.107 0.261</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">N</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">14</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3987 0.5691 0.7191 0.5548 0.774 -0.305 0.7302 -0.2774 0.6243</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.001 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.316 -0.134 0.45</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.048 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.105 -0.045 0.15</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2081 0.9715 -0.1135 0.0179 0.1123 0.9935 0.9779 -0.2088 0.006</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0019 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.286 -0.255 0.54</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.091 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.085 0.18</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3774 0.6681 -0.6412 0.2401 0.5982 0.7646 0.8944 -0.4425 0.0653</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -7.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.194 -0.097 0.29</vector3>
                     <vector3 dictRef="g:coupling.g">-0.069 -0.035 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.065 -0.032 0.097</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0025 -0.0811 0.9967 0.1763 0.9811 0.0803 0.9843 -0.1759 -0.0119</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.201 -0.176 0.376</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.063 0.134</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.059 0.126</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">-0.3954 0.2092 0.8944 0.0766 0.9778 -0.1949 0.9153 0.0085 0.4026</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.082 -0.038 0.12</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.014 0.043</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.013 0.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0758 0.8689 0.4891 -0.5966 -0.4325 0.676 0.799 -0.2406 0.5511</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.347 -0.261 0.608</vector3>
                     <vector3 dictRef="g:coupling.g">-0.124 -0.093 0.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.116 -0.087 0.203</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2821 0.958 0.0515 -0.0035 -0.0547 0.9985 0.9594 0.2814 0.0188</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.079 0.188</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.028 0.067</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.026 0.063</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">0.0954 -0.6726 0.7338 0.2436 0.7305 0.638 0.9652 -0.1179 -0.2335</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0011 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.843 -0.606 1.449</vector3>
                     <vector3 dictRef="g:coupling.g">-0.301 -0.216 0.517</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.281 -0.202 0.483</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0634 -0.4089 0.9104 0.5352 0.756 0.3768 0.8423 -0.5111 -0.1709</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0011 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.266 -0.144 0.41</vector3>
                     <vector3 dictRef="g:coupling.g">-0.095 -0.051 0.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.089 -0.048 0.137</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">-0.3917 0.63 0.6706 0.2758 0.7757 -0.5677 0.8778 0.0374 0.4776</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.204 -0.168 0.372</vector3>
                     <vector3 dictRef="g:coupling.g">-0.073 -0.06 0.133</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.056 0.124</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">-0.2891 0.7035 -0.6492 0.0562 0.6894 0.7222 0.9556 0.1724 -0.2389</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.432 -0.242 0.674</vector3>
                     <vector3 dictRef="g:coupling.g">-0.154 -0.086 0.241</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.144 -0.081 0.225</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">-0.0584 -0.0556 0.9967 -0.2649 0.9635 0.0383 0.9625 0.2618 0.071</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -3.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.317 -0.172 0.488</vector3>
                     <vector3 dictRef="g:coupling.g">-0.113 -0.061 0.174</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.106 -0.057 0.163</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">0.2855 0.7915 0.5404 0.7574 0.1592 -0.6333 -0.5872 0.5901 -0.554</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -8.0E-4 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.184 -0.103 0.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.066 -0.037 0.102</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.034 0.096</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">-0.4955 -0.2895 0.8189 0.5209 0.6554 0.5469 -0.6951 0.6976 -0.1739</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.026 0.107</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.009 0.038</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.009 0.036</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">38</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8005 0.3548 -0.483 0.2052 0.595 0.7771 -0.5631 0.7212 -0.4034</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -8.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.128 -0.105 0.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.046 -0.037 0.083</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.043 -0.035 0.077</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1512 0.6294 0.7623 0.7289 0.4498 -0.5161 0.6677 -0.6337 0.3907</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -2.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.068 -0.028 0.095</vector3>
                     <vector3 dictRef="g:coupling.g">-0.024 -0.01 0.034</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.023 -0.009 0.032</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1456 0.6013 0.7857 0.5098 0.635 -0.5804 0.8479 -0.4851 0.214</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.221 -0.201 0.423</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.072 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.067 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">41</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2266 0.6654 0.7112 0.8258 0.2559 -0.5025 -0.5164 0.7012 -0.4915</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.109 -0.052 0.162</vector3>
                     <vector3 dictRef="g:coupling.g">-0.039 -0.019 0.058</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.036 -0.017 0.054</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">0.1126 0.731 0.673 0.8369 0.2953 -0.4608 -0.5356 0.6151 -0.5786</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.001 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.983 -0.527 1.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.351 -0.188 0.539</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.328 -0.176 0.504</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">0.7745 0.249 -0.5815 0.1262 0.8399 0.5278 0.6199 -0.4822 0.6191</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -1.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.063 -0.013 0.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.022 -0.005 0.027</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.021 -0.004 0.025</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">0.0414 0.5457 0.837 0.6993 0.5825 -0.4143 0.7136 -0.6024 0.3575</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.123 -0.107 0.23</vector3>
                     <vector3 dictRef="g:coupling.g">-0.044 -0.038 0.082</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.041 -0.036 0.077</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">0.178 0.6665 0.724 0.8866 0.2105 -0.4118 -0.4269 0.7152 -0.5534</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.321 -0.211 0.532</vector3>
                     <vector3 dictRef="g:coupling.g">-0.115 -0.075 0.19</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.07 0.178</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1569 0.4947 0.8548 0.8506 0.5075 -0.1376 -0.5019 0.7054 -0.5004</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.132 -0.121 0.253</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.043 0.09</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.04 0.084</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">47</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7411 0.6348 -0.2188 0.5601 -0.4047 0.7228 -0.3703 0.6582 0.6555</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0324 -0.029 0.0614</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.997 -6.28 13.276</vector3>
                     <vector3 dictRef="g:coupling.g">-2.497 -2.241 4.737</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.334 -2.095 4.428</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">P</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">31</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5621 0.8269 -0.0146 -0.0324 0.0396 0.9987 0.8264 -0.5609 0.049</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1385 -0.1335 0.272</vector3>
                     <vector3 dictRef="g:coupling.mhz">10.021 9.662 -19.683</vector3>
                     <vector3 dictRef="g:coupling.g">3.576 3.448 -7.023</vector3>
                     <vector3 dictRef="g:coupling.ten">3.343 3.223 -6.566</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</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">0.9934 0.1143 0.0092 -0.0972 0.8821 -0.4608 -0.0608 0.4569 0.8874</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0013 0.0032</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.251 -0.172 0.423</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.061 0.151</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.057 0.141</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0838 0.9339 -0.3477 0.9956 -0.0639 0.0685 -0.0418 0.3519 0.9351</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -7.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.091 0.257</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.032 0.092</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.03 0.086</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0258 0.9167 -0.3989 0.9281 -0.1263 -0.3502 0.3714 0.3792 0.8475</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0016 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.255 -0.213 0.468</vector3>
                     <vector3 dictRef="g:coupling.g">-0.091 -0.076 0.167</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.085 -0.071 0.156</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9597 -0.2805 0.0165 0.268 0.8961 -0.3537 0.0844 0.3439 0.9352</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.079 -0.055 0.134</vector3>
                     <vector3 dictRef="g:coupling.g">-0.028 -0.02 0.048</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.026 -0.018 0.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.781 0.6244 -0.012 -0.5842 0.7237 -0.3674 -0.2207 0.294 0.93</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.392 -0.366 0.758</vector3>
                     <vector3 dictRef="g:coupling.g">-0.14 -0.131 0.27</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.131 -0.122 0.253</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">54</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8854 0.0424 -0.4629 -0.1798 0.9496 -0.2568 0.4287 0.3106 0.8484</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.12 -0.09 0.21</vector3>
                     <vector3 dictRef="g:coupling.g">-0.043 -0.032 0.075</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.04 -0.03 0.07</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0477 0.7868 -0.6154 0.8524 -0.3533 -0.3855 0.5207 0.5061 0.6875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0025 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.455 -1.35 2.805</vector3>
                     <vector3 dictRef="g:coupling.g">-0.519 -0.482 1.001</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.485 -0.45 0.936</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">-0.0132 0.9802 -0.1978 0.958 -0.0443 -0.2834 0.2865 0.1932 0.9384</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.049 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.017 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.016 0.049</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">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">0.9633 -0.2654 0.0396 0.2675 0.9389 -0.2165 0.0203 0.2191 0.9755</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.183 -0.176 0.359</vector3>
                     <vector3 dictRef="g:coupling.g">-0.065 -0.063 0.128</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.061 -0.059 0.12</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5828 -0.5161 0.6276 -0.5667 0.8117 0.1413 0.5824 0.2733 0.7656</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.357 -0.352 0.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.126 0.253</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.119 -0.117 0.236</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1546 0.9731 -0.1711 0.9305 0.0851 -0.3564 0.3322 0.2143 0.9185</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.178 -0.17 0.347</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.06 0.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.057 0.116</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5593 0.0389 0.8281 -0.0556 0.9984 -0.0094 0.8271 0.0407 -0.5606</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0043 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.786 -0.576 1.362</vector3>
                     <vector3 dictRef="g:coupling.g">-0.28 -0.205 0.486</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.262 -0.192 0.454</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">0.3449 0.8937 -0.287 0.6555 -0.4482 -0.6077 0.6718 -0.0214 0.7404</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 7.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.272 0.095 0.177</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 0.034 0.063</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 0.032 0.059</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">62</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5218 0.7437 -0.4179 0.8031 0.5935 0.0534 -0.2877 0.3077 0.9069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -6.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.361 -0.086 0.447</vector3>
                     <vector3 dictRef="g:coupling.g">-0.129 -0.031 0.16</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.12 -0.029 0.149</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">0.2754 0.1348 0.9518 0.0375 0.9879 -0.1507 0.9606 -0.0772 -0.267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -2.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.171 -0.03 0.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.061 -0.011 0.072</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.057 -0.01 0.067</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6805 0.3644 0.6358 0.2374 0.7112 -0.6617 0.6932 -0.6012 -0.3974</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -7.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.475 -0.365 0.839</vector3>
                     <vector3 dictRef="g:coupling.g">-0.169 -0.13 0.299</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.158 -0.122 0.28</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4511 0.3336 0.8277 -0.2938 0.9313 -0.2152 0.8427 0.1461 -0.5182</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -4.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.215 -0.051 0.266</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.018 0.095</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.017 0.089</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8557 -0.0251 0.5168 -0.0588 0.9876 0.1453 -0.5141 -0.1547 0.8437</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.967 -0.842 1.809</vector3>
                     <vector3 dictRef="g:coupling.g">-0.345 -0.3 0.645</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.323 -0.281 0.603</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">-0.1736 0.9348 -0.3099 0.9792 0.1974 0.0469 -0.105 0.2953 0.9496</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -4.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.216 -0.054 0.27</vector3>
                     <vector3 dictRef="g:coupling.g">-0.077 -0.019 0.096</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.072 -0.018 0.09</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4143 -0.1004 0.9046 0.3497 0.9352 -0.0564 0.8403 -0.3397 -0.4225</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.228 -0.177 0.405</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.063 0.144</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.076 -0.059 0.135</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5049 0.8203 -0.2685 0.4936 0.5297 0.6898 0.7081 0.2158 -0.6723</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.326 -0.312 0.638</vector3>
                     <vector3 dictRef="g:coupling.g">-0.116 -0.111 0.228</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.109 -0.104 0.213</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3091 0.8413 -0.4434 0.4027 0.5382 0.7404 0.8616 0.0504 -0.5051</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.261 -0.16 0.421</vector3>
                     <vector3 dictRef="g:coupling.g">-0.093 -0.057 0.15</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.087 -0.053 0.14</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8001 0.5252 -0.2899 0.5448 -0.4337 0.7177 -0.2512 0.7321 0.6331</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0273 -0.0251 0.0524</vector3>
                     <vector3 dictRef="g:coupling.mhz">1.978 1.817 -3.795</vector3>
                     <vector3 dictRef="g:coupling.g">0.706 0.648 -1.354</vector3>
                     <vector3 dictRef="g:coupling.ten">0.66 0.606 -1.266</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">O</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">17</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT71175.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jan 27 04:57:36 2026</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="148">-10.36879 -10.36179 -10.35741 -10.34625 -10.34201 -10.34184 -10.34002 -10.33400 -10.33344 -10.33269 -10.33163 -10.33152 -10.33022 -10.32951 -10.32945 -10.32930 -10.32877 -10.32700 -10.32660 -10.32453 -10.32399 -10.32227 -10.32213 -10.32054 -10.32024 -10.31981 -10.31941 -10.31710 -10.31697 -10.31601 -10.31434 -10.31430 -10.31354 -10.31317 -10.31210 -10.31169 -10.31119 -6.80808 -6.80028 -4.96142 -4.96123 -4.95673 -4.95560 -4.95057 -4.95006 -1.19283 -1.08628 -1.02562 -0.99337 -0.98562 -0.97773 -0.97282 -0.96202 -0.95933 -0.90872 -0.88183 -0.87584 -0.87279 -0.86934 -0.86818 -0.86200 -0.86068 -0.85785 -0.85296 -0.84903 -0.84588 -0.81531 -0.75905 -0.74941 -0.73047 -0.72840 -0.72027 -0.72015 -0.71586 -0.71260 -0.70966 -0.70523 -0.70444 -0.69638 -0.67025 -0.65860 -0.64819 -0.64208 -0.63368 -0.62962 -0.60865 -0.60726 -0.58855 -0.58361 -0.57810 -0.57442 -0.57417 -0.56736 -0.56436 -0.55957 -0.55762 -0.55445 -0.55302 -0.54917 -0.54861 -0.54317 -0.54098 -0.53832 -0.53312 -0.52953 -0.52772 -0.52585 -0.52456 -0.52024 -0.51799 -0.51732 -0.51082 -0.49906 -0.49560 -0.48939 -0.48129 -0.47976 -0.47701 -0.47293 -0.46876 -0.45934 -0.45656 -0.45285 -0.45238 -0.45076 -0.44620 -0.44403 -0.44395 -0.44161 -0.43894 -0.43121 -0.42449 -0.41566 -0.40273 -0.38739 -0.37981 -0.37147 -0.36632 -0.36521 -0.36011 -0.35415 -0.35283 -0.35121 -0.34770 -0.34128 -0.33942 -0.33099 -0.31388</array>
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                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">1.08739098e+00 -2.11573443e+00 -6.73734343e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">6.11199776e+02 1.04119100e+02 5.85518301e+02 1.50376122e+00 -8.88879362e+01 6.08013752e+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">-4.1163 -0.6743 0.0014 0.0017 0.0017 8.6091 19.0142 25.2230 26.4713</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="213">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213</array>
                        <array dataType="xsd:string"
                               delimiter="|"
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