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               <formula convention="iupac:inchi"
                        inline="InChI=1/C25H20NP.C12H11O2P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26-27(23-17-9-3-10-18-23)24-19-11-4-12-20-24;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-20H;1-10,13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,44,8,19,29,31,40,42,4,6,15,17,27,28,38,39,2,3,13,14,26,37,1,12,25,24,23;57,68,53,55,64,66,51,52,62,63,50,61,72,49,48/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.4/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s72;/rC:2.5895,-.711,-1.1931;3.3643,-1.7376,-1.7534;3.1633,.5524,-.987;4.6896,-1.4994,-2.1107;2.9354,-2.7285,-1.9182;4.4843,.7857,-1.3584;2.593,1.3659,-.5407;5.2503,-.2378,-1.9181;5.2835,-2.306,-2.5453;4.9177,1.7763,-1.2053;6.2879,-.0509,-2.2033;.3363,-2.2396,-2.0729;-.1288,-3.5172,-1.7654;.3594,-1.7894,-3.4008;-.5796,-4.352,-2.7878;-.1499,-3.8592,-.7281;-.0938,-2.6268,-4.4146;.7282,-.7891,-3.6424;-.5634,-3.9065,-4.108;-.9476,-5.3521,-2.5493;-.0791,-2.2808,-5.4505;-.9187,-4.5605,-4.9076;.8877,-1.1176,-.7272;-.055,.2814,-.9851;-1.3259,.3398,-1.229;-2.2136,-.8432,-1.1628;-2.9947,-1.2159,-2.2626;-2.2528,-1.591,.0192;-3.7853,-2.3582,-2.1854;-2.9638,-.6252,-3.1806;-3.0738,-2.7113,.1009;-1.6587,-1.284,.8834;-3.8299,-3.1012,-1.0036;-4.3759,-2.668,-3.0499;-3.1174,-3.2835,1.0298;-4.4633,-3.989,-.9443;-1.9222,1.6604,-1.5253;-3.2822,1.899,-1.2651;-1.1203,2.7029,-2.0191;-3.8226,3.1637,-1.4792;-3.9122,1.0999,-.8703;-1.6674,3.9617,-2.2395;-.069,2.5148,-2.2478;-3.017,4.1943,-1.9652;-4.8772,3.3466,-1.2635;-1.041,4.7654,-2.6317;-3.4441,5.1851,-2.1357;.7979,.8603,1.8203;1.2077,-.5087,1.2272;2.0123,1.3261,3.048;1.736,2.35,3.9619;3.2397,.652,3.0836;2.698,2.7094,4.9018;.7721,2.8653,3.9426;4.1948,1.0165,4.0304;3.44,-.1555,2.3763;3.9252,2.0445,4.9344;2.488,3.5096,5.6144;5.1528,.4934,4.063;4.6762,2.3278,5.6753;-.8442,.7548,2.5364;-1.8674,1.6001,2.0969;-1.1136,-.2628,3.4643;-3.1639,1.4219,2.5786;-1.6552,2.3879,1.3709;-2.4095,-.4321,3.9417;-.3147,-.9267,3.8049;-3.4341,.4068,3.4949;-3.9649,2.0781,2.2319;-2.6244,-1.2242,4.6619;-4.4514,.2671,3.8677;.759,1.9898,.6968;.4533,1.537,-.1556;</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/Gaussian/g16/l1.exe "/tmp/Gau-133825.inp" -scrdir="/tmp/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=backtosalt_wB97XD_def2svp_SMD-DCM_ener_opt_freq.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=64GB</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nproc=16</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(CalcFC,Maxstep=10) freq uwb97xd scrf=(smd,solvent=dichlorometh</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/8=10,10=4,18=20,19=15,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=43,7=101,11=2,25=1,30=1,70=32201,71=2,72=9,74=-58,116=2,140=1/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,8=3,13=1,38=5,53=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">1/8=10,10=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">1/8=10,18=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/Gaussian/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">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 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="78">2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 24 25 73 26 37 27 28 29 30 31 32 33 34 33 35 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="78">1.4029 1.4028 1.8106 1.3931 1.0922 1.3919 1.0892 1.3939 1.0919 1.3955 1.092 1.0923 1.394 1.4023 1.8368 1.3947 1.0924 1.3909 1.0931 1.3934 1.092 1.3972 1.0922 1.0924 1.7066 1.2954 1.5884 1.4806 1.479 1.3995 1.3992 1.3914 1.0921 1.3914 1.0927 1.3966 1.0919 1.3942 1.0918 1.0922 1.4051 1.4048 1.3919 1.0915 1.3901 1.0922 1.3954 1.0919 1.3967 1.0918 1.0924 1.5472 1.7886 1.7945 1.5935 1.3999 1.4008 1.3922 1.0931 1.3934 1.092 1.3961 1.0919 1.3953 1.0919 1.0924 1.3981 1.4032 1.3945 1.0921 1.3914 1.0931 1.394 1.092 1.3976 1.0919 1.0923 1.0125</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">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 23 23 25 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 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 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 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="125">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 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 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 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 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="125">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 24 24 25 73 73 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 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 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 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="125">119.458 117.2275 123.2914 120.1792 120.4816 119.3386 119.9984 121.2458 118.7557 120.1295 119.5539 120.3163 120.328 119.4295 120.2422 119.8982 120.0611 120.0406 120.5763 119.8939 119.5139 119.6467 120.1894 120.1609 119.4407 120.5779 119.9813 119.9638 119.7984 120.2374 120.0665 119.7457 120.1877 120.3051 119.8919 119.803 103.3467 107.2317 102.9569 127.4018 113.0994 112.1242 122.941 118.2681 118.729 120.8144 118.7931 120.3912 119.4811 120.0549 120.4492 119.7704 120.182 120.0325 120.1256 119.7582 120.115 119.9073 119.7029 120.3889 120.2839 119.7966 119.919 120.3179 120.1859 119.4472 120.1036 120.0883 119.7897 120.2008 119.6925 120.0959 120.0327 119.7862 120.181 119.9946 119.8546 120.1501 120.2154 119.9011 119.8829 108.286 110.0767 111.3088 111.2633 108.4151 107.4979 120.3034 119.1425 120.5541 119.5467 120.4821 119.9711 119.4703 120.009 120.5199 120.0172 119.7942 120.1882 120.0359 119.7596 120.2044 120.3714 119.7796 119.8483 120.5746 118.8314 120.3853 119.6379 120.1966 120.1612 119.6018 120.4044 119.991 120.0268 119.7048 120.268 120.0081 119.8557 120.1355 120.3373 119.8651 119.7975 106.4971 152.8461</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="186">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="186">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 1 12 12 23 23 73 73 23 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 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 49 49 61 61 72 72 49 49 50 50 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 48 48 63 63 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="186">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 23 23 24 24 24 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 29 29 29 29 31 31 31 31 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 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 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="186">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 24 24 24 24 25 25 25 25 73 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 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 50 50 50 50 50 50 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 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="186">4 5 4 5 6 7 6 7 12 24 12 24 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 24 1 24 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 73 25 73 26 37 26 37 72 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 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 51 52 51 52 51 52 62 63 62 63 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 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="186">-0.4731 179.8074 -178.7856 1.4949 1.0762 -179.0949 179.281 -0.8901 -38.2519 -146.604 143.506 35.1539 -0.2615 179.9517 179.4612 -0.3256 -0.9499 179.2328 179.2169 -0.6003 0.3962 -179.6927 -179.8187 0.0924 0.2112 -179.7 -179.9731 0.1157 -0.2474 -179.6131 178.2985 -1.0672 0.3486 -179.7323 -178.2027 1.7163 123.1379 -125.3314 -58.3007 53.2299 -0.0131 -179.7983 179.3528 -0.4324 -0.1894 179.9313 179.8911 0.0117 0.1709 -179.8749 179.9551 -0.0907 -0.0683 179.9774 179.8105 -0.1437 154.2838 -58.4132 45.6593 -167.0378 7.5834 -175.3163 -139.979 37.1213 -48.7992 103.6045 -124.1801 55.4022 58.7323 -121.6854 -153.9986 23.4383 23.2263 -159.3368 177.8638 -0.7467 -1.7118 179.6776 -179.6143 1.7981 -0.0302 -178.6178 2.0285 -178.3732 -179.3665 0.2318 1.455 -178.8823 -179.9553 -0.2926 -0.6157 179.1336 179.7875 -0.4633 -1.1408 179.1103 179.1988 -0.5501 176.6056 -1.8314 -0.8502 -179.2872 -177.0385 4.1597 0.4207 -178.3811 0.6194 -179.2418 179.0611 -0.8001 0.2389 -179.4651 179.0359 -0.6681 0.0457 179.7921 179.9063 -0.3473 -0.4762 179.7774 179.2269 -0.5195 -164.8654 15.028 -43.7652 136.1282 74.244 -105.8626 -122.4377 52.3332 117.5166 -67.7125 -1.0451 173.7258 33.8764 152.8779 -86.7418 -179.3206 0.8 0.7875 -179.0919 179.4936 -0.8209 -0.6133 179.0722 -0.41 179.8065 179.4701 -0.3134 0.0622 179.9255 -179.6217 0.2416 -0.136 -179.8305 179.6467 -0.0478 0.3114 -179.9943 -179.5513 0.1431 174.2297 -5.0121 -0.4598 -179.7015 -174.4405 4.956 0.3406 179.7371 0.1073 -179.6658 179.3493 -0.4238 0.1309 179.8349 -179.2681 0.4358 0.3637 -179.7703 -179.8645 0.0014 -0.4837 179.6503 179.8132 -0.0528 2.9346</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="186">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 26 out of a maximum of 399</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">0.00142 0.00161 0.00321 0.00632 0.00851 0.00926 0.01106 0.01204 0.01263 0.01368 0.01416 0.01442 0.01486 0.01697 0.01749 0.01799 0.01807 0.01812 0.01817 0.01846 0.01854 0.01863 0.01870 0.01876 0.01884 0.01947 0.02014 0.02110 0.02171 0.02230 0.02296 0.02354 0.02393 0.02431 0.02504 0.02515 0.02524 0.02549 0.02576 0.02608 0.02670 0.02677 0.02678 0.02702 0.02721 0.02782 0.02806 0.02834 0.02860 0.02874 0.02907 0.02932 0.02981 0.02989 0.03009 0.03017 0.03019 0.03024 0.03027 0.03035 0.03039 0.03062 0.03074 0.03110 0.03482 0.03950 0.05629 0.06720 0.07875 0.09036 0.10091 0.10773 0.10813 0.10818 0.10840 0.10848 0.10865 0.11274 0.11307 0.11353 0.11427 0.11434 0.11470 0.11612 0.11692 0.11838 0.11853 0.11919 0.11957 0.12046 0.12152 0.12179 0.12197 0.12201 0.12223 0.12245 0.12437 0.12626 0.12683 0.12690 0.12739 0.12854 0.14133 0.14628 0.15558 0.16081 0.16331 0.16753 0.16963 0.17624 0.17743 0.17855 0.18539 0.18556 0.18606 0.19051 0.19130 0.19192 0.19217 0.19237 0.19271 0.19304 0.19334 0.19360 0.19415 0.19441 0.19668 0.19897 0.20381 0.21936 0.22778 0.24524 0.25445 0.26089 0.26195 0.27406 0.28321 0.29007 0.29017 0.29139 0.29416 0.29594 0.31296 0.33419 0.34655 0.35616 0.36250 0.36264 0.36292 0.36425 0.36446 0.36472 0.36499 0.36512 0.36518 0.36523 0.36532 0.36541 0.36571 0.36575 0.36585 0.36587 0.36616 0.36640 0.36679 0.36702 0.36706 0.36711 0.36723 0.36739 0.36770 0.36783 0.36812 0.37012 0.37445 0.38646 0.40466 0.42716 0.42803 0.42850 0.43049 0.43323 0.43406 0.43429 0.43466 0.43477 0.43582 0.44018 0.45004 0.46292 0.48472 0.48612 0.48733 0.48877 0.48924 0.48957 0.49061 0.49109 0.49161 0.49258 0.49322 0.49512 0.51186 0.52471 0.52651 0.52745 0.52817 0.52984 0.53306 0.55758 0.64734 0.76463 1.22766</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.88441065e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:string" dictRef="cc:variable" size="389">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 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 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</array>
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                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">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 23 23 25 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 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 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 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="125">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 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 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 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 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="125">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 24 24 25 73 73 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 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 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 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="125">120.0934 117.6596 122.1639 119.7526 120.5734 119.6701 119.5536 121.0454 119.401 120.0615 119.6058 120.3327 120.3123 119.4853 120.202 120.2113 119.9143 119.8742 120.6589 119.6661 119.6472 119.5042 120.3648 120.1274 119.3193 120.6057 120.0743 119.9993 119.7215 120.2779 120.1346 119.6546 120.2108 120.3817 119.8268 119.7915 109.6654 109.3338 110.5081 124.1897 118.0788 105.6347 122.6197 117.8119 119.554 120.6313 119.3101 120.0251 119.6846 119.9689 120.3257 119.9162 120.0391 120.0393 120.1776 119.6987 120.1232 119.9747 119.6418 120.3823 120.1809 119.8638 119.9552 120.7269 119.8327 119.4036 120.1098 120.1797 119.6833 120.2339 119.5158 120.2458 120.0609 119.7463 120.1919 119.9636 119.8908 120.145 120.2257 119.9088 119.8654 112.7451 112.2168 113.5358 109.5056 102.8449 105.35 121.2121 118.4343 120.3417 119.6545 120.4238 119.9213 119.7075 119.6773 120.6151 120.0126 119.8574 120.1298 119.9731 119.8544 120.1725 120.3099 119.8064 119.8835 121.6037 118.3257 119.9927 119.8198 120.183 119.9939 119.9282 120.1305 119.937 120.0809 119.6915 120.2271 119.973 119.8924 120.1337 120.2025 119.9359 119.8615 109.2491 152.1159</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="185">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="185">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 1 12 12 23 23 73 73 23 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 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 49 49 61 61 72 72 49 49 50 50 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 48 48 63 63 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="185">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 23 23 24 24 24 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 29 29 29 29 31 31 31 31 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 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 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="185">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 24 24 24 24 25 25 25 25 73 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 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 50 50 50 50 50 50 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 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="185">4 5 4 5 6 7 6 7 12 24 12 24 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 24 1 24 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 73 25 73 26 37 26 37 72 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 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 51 52 51 52 51 52 62 63 62 63 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 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="185">-1.255 179.4626 -178.012 2.7056 1.52 -178.4795 178.1267 -1.8728 -29.0494 -150.3589 154.2653 32.9558 0.4105 -179.5043 179.6994 -0.2154 -0.9457 179.3075 179.0538 -0.693 0.1649 -179.9809 -179.9209 -0.0668 0.1058 -179.7484 179.8508 -0.0034 -0.2488 -179.5637 177.8233 -1.4915 0.4195 -179.8868 -177.653 2.0407 111.5781 -127.8219 -70.33 50.2699 -0.1746 -179.7708 179.1419 -0.4543 -0.1672 179.8309 -179.8625 0.1356 0.4266 -179.6205 -179.9796 -0.0267 -0.2538 179.7933 179.7481 -0.2048 168.1159 -54.8567 47.3182 -175.6544 10.5895 -170.7988 -130.763 47.8487 -45.3094 98.8515 -126.2128 51.6822 55.1988 -126.9062 -158.8452 18.9359 19.8106 -162.4083 176.3734 -1.9727 -1.5067 -179.8527 -178.2261 2.6141 -0.318 -179.4779 2.0287 -178.2523 -179.6313 0.0877 1.6227 -178.7675 -179.2174 0.3924 -0.7303 179.1557 179.5518 -0.5622 -1.1069 179.0073 179.2862 -0.5997 177.2002 -0.8994 -0.5904 -178.69 -177.477 3.2963 0.3337 -178.8931 0.4032 -179.2488 178.5123 -1.1397 0.1101 -179.601 179.3312 -0.38 0.045 179.9147 179.6954 -0.4349 -0.3024 179.8279 179.4081 -0.4617 -170.0635 11.1882 -44.3691 136.8827 67.2732 -111.4751 -127.7404 49.047 106.2625 -76.9501 -3.7247 173.0626 38.6161 160.7469 -84.5617 -178.3983 1.8128 0.3263 -179.4626 178.5325 -1.5772 -0.2271 179.6633 -0.2009 179.96 179.589 -0.2501 0.0026 179.9208 -179.8867 0.0315 -0.0221 -179.8489 179.8166 -0.0102 0.122 179.9487 -179.7959 0.0308 176.1973 -3.1369 -0.5374 -179.8716 -176.4698 2.7716 0.371 179.6124 0.2047 -179.5526 179.5402 -0.2171 0.1287 179.7902 -179.1141 0.5474 0.2959 -179.8408 -179.9482 -0.0849 -0.463 179.6736 179.8763 0.0129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="185">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0756973154</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"
                               formalCharge="1"
                               id="mol.l202.orient"
                               spinMultiplicity="2">
                        <atomArray>
                           <atom elementType="C"
                                 id="a1"
                                 x3="2.58948"
                                 y3="-0.711029"
                                 z3="-1.193057">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.364317"
                                 y3="-1.737625"
                                 z3="-1.75341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.16328"
                                 y3="0.5524"
                                 z3="-0.987011">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.689557"
                                 y3="-1.49939"
                                 z3="-2.110747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.935451"
                                 y3="-2.728487"
                                 z3="-1.918241">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.484299"
                                 y3="0.78573"
                                 z3="-1.358393">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.592957"
                                 y3="1.365937"
                                 z3="-0.540715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.250246"
                                 y3="-0.237809"
                                 z3="-1.918059">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="5.283513"
                                 y3="-2.305971"
                                 z3="-2.545333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="4.917714"
                                 y3="1.776246"
                                 z3="-1.205343">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="6.287902"
                                 y3="-0.050875"
                                 z3="-2.20327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.336323"
                                 y3="-2.239644"
                                 z3="-2.072916">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.128785"
                                 y3="-3.517241"
                                 z3="-1.765387">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.35942"
                                 y3="-1.789367"
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                  </module>
                  <module cmlx:templateRef="l202.rotconst">
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                  </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">-2.4164 -0.6382 -0.4999</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.5488</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-189.4626 -207.6959 -200.5376</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">2.9455 6.0651 12.7230</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.7694 -8.4639 -1.3055 2.9455 6.0651 12.7230</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">71.0172 -7.6226 62.2527 -74.4770 20.7729 28.5340 31.5983 4.6395 -49.1234 33.6575</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-9027.3690 -6053.2964 -8986.6558 -194.9129 -818.6474 -150.8214 -1583.7195 -450.7698 -1157.8482 -2498.9088 -2818.9366 -2341.4989 -402.9393 -75.9889 247.2487</array>
                  </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="2.647202"
                                 y3="-0.813269"
                                 z3="-1.501527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="3.414515"
                                 y3="-1.801569"
                                 z3="-2.141753">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="3.254302"
                                 y3="0.37396"
                                 z3="-1.060684">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="4.772131"
                                 y3="-1.587988"
                                 z3="-2.360388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a5"
                                 x3="2.952174"
                                 y3="-2.73151"
                                 z3="-2.479923">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.610007"
                                 y3="0.576968"
                                 z3="-1.290338">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a7"
                                 x3="2.679559"
                                 y3="1.139338"
                                 z3="-0.541068">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="5.369654"
                                 y3="-0.40065"
                                 z3="-1.937512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a9"
                                 x3="5.364145"
                                 y3="-2.353821"
                                 z3="-2.865156">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a10"
                                 x3="5.078347"
                                 y3="1.505184"
                                 z3="-0.957257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="6.435328"
                                 y3="-0.235396"
                                 z3="-2.110627">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="0.303371"
                                 y3="-2.302877"
                                 z3="-2.469917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-0.043404"
                                 y3="-3.611321"
                                 z3="-2.118625">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.138554"
                                 y3="-1.84816"
                                 z3="-3.786839">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-0.562557"
                                 y3="-4.467832"
                                 z3="-3.088258">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="0.08026"
                                 y3="-3.958129"
                                 z3="-1.090316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-0.383981"
                                 y3="-2.711153"
                                 z3="-4.745367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="0.411533"
                                 y3="-0.826125"
                                 z3="-4.060797">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.735984"
                                 y3="-4.016801"
                                 z3="-4.395943">
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                        <formula convention="iupac:inchi"
                                 inline="InChI=1/C25H20NP.C12H11O2P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26-27(23-17-9-3-10-18-23)24-19-11-4-12-20-24;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-20H;1-10,13H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,44,8,19,29,31,40,42,4,6,15,17,27,28,38,39,2,3,13,14,26,37,1,12,25,24,23;57,68,53,55,64,66,51,52,62,63,50,61,72,49,48/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.4/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s72;/rC:2.6472,-.8133,-1.5015;3.4145,-1.8016,-2.1418;3.2543,.374,-1.0607;4.7721,-1.588,-2.3604;2.9522,-2.7315,-2.4799;4.61,.577,-1.2903;2.6796,1.1393,-.5411;5.3697,-.4007,-1.9375;5.3641,-2.3538,-2.8652;5.0783,1.5052,-.9573;6.4353,-.2354,-2.1106;.3034,-2.3029,-2.4699;-.0434,-3.6113,-2.1186;.1386,-1.8482,-3.7868;-.5626,-4.4678,-3.0883;.0803,-3.9581,-1.0903;-.384,-2.7112,-4.7454;.4115,-.8261,-4.0608;-.736,-4.0168,-4.3959;-.838,-5.4889,-2.817;-.5172,-2.3621,-5.7715;-1.1488,-4.6884,-5.152;.9229,-1.1679,-1.2008;.0542,.2582,-1.2169;-1.2468,.3227,-1.2504;-2.1122,-.8659,-1.0485;-3.0911,-1.2049,-1.9921;-1.9126,-1.6767,.0775;-3.8404,-2.3653,-1.8214;-3.2442,-.5739,-2.8701;-2.6924,-2.8152,.2602;-1.1555,-1.4081,.8175;-3.6474,-3.1659,-.6935;-4.5832,-2.6447,-2.5711;-2.5469,-3.4325,1.149;-4.2479,-4.0682,-.5578;-1.8643,1.6427,-1.469;-3.1953,1.8843,-1.0896;-1.1029,2.6885,-2.0205;-3.7473,3.1515,-1.2485;-3.7908,1.0879,-.6408;-1.661,3.9503,-2.1817;-.0741,2.4981,-2.3328;-2.9827,4.1837,-1.7929;-4.7784,3.3358,-.9403;-1.0669,4.7565,-2.6165;-3.419,5.1773,-1.9178;.8478,.8071,1.9217;1.2776,-.5301,1.364;1.9288,1.393,3.2338;1.5861,2.5041,4.0146;3.1414,.7283,3.4445;2.4629,2.9505,5.0003;.6346,3.0195,3.857;4.0135,1.1791,4.4343;3.3953,-.1406,2.8329;3.6748,2.2885,5.209;2.1993,3.817,5.6106;4.9604,.6611,4.6017;4.359,2.64,5.9848;-.8583,.7842,2.5114;-1.7922,1.7358,2.0897;-1.2552,-.2597,3.3602;-3.1202,1.6368,2.5064;-1.4871,2.5485,1.4273;-2.5801,-.3513,3.7752;-.5283,-1.0085,3.6861;-3.5136,.5947,3.3441;-3.8494,2.3769,2.1699;-2.8892,-1.1663,4.4333;-4.5545,.518,3.6668;.9112,2.0109,.8382;.6146,1.6756,-.0359;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.0955663 0.0746797 0.0572739</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=   772   765   765   768   772 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=   770   769   769   770   770 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">0.7555</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">22238 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=    8589934592 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= 2.43D-01 6.07D-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">216 vectors produced by pass  1 Test12= 1.83D-13 1.00D-09 XBig12= 2.13D-02 2.31D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  2 Test12= 1.83D-13 1.00D-09 XBig12= 7.59D-04 7.17D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  3 Test12= 1.83D-13 1.00D-09 XBig12= 2.32D-05 7.67D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  4 Test12= 1.83D-13 1.00D-09 XBig12= 4.20D-07 6.89D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  5 Test12= 1.83D-13 1.00D-09 XBig12= 4.21D-09 7.91D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">216 vectors produced by pass  6 Test12= 1.83D-13 1.00D-09 XBig12= 3.71D-11 3.01D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">134 vectors produced by pass  7 Test12= 1.83D-13 1.00D-09 XBig12= 3.36D-13 2.90D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">24 vectors produced by pass  8 Test12= 1.83D-13 1.00D-09 XBig12= 4.73D-15 2.72D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">16 vectors produced by pass  9 Test12= 1.83D-13 1.00D-09 XBig12= 3.30D-15 3.36D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass 10 Test12= 1.83D-13 1.00D-09 XBig12= 2.11D-15 2.32D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass 11 Test12= 1.83D-13 1.00D-09 XBig12= 3.26D-15 2.18D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">8 vectors produced by pass 12 Test12= 1.83D-13 1.00D-09 XBig12= 2.28D-15 2.11D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">6 vectors produced by pass 13 Test12= 1.83D-13 1.00D-09 XBig12= 1.70D-15 1.68D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 14 Test12= 1.83D-13 1.00D-09 XBig12= 1.77D-15 1.64D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">5 vectors produced by pass 15 Test12= 1.83D-13 1.00D-09 XBig12= 1.87D-15 2.25D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 16 Test12= 1.83D-13 1.00D-09 XBig12= 1.15D-15 1.24D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 9.99D-16</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1733 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">527.351 13.891 521.103 6.126 -3.621 441.801</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">-0.00090 0.00799 0.00802 -0.00672 -0.00061 -0.00545 -0.00061 0.00855 0.00035 0.00034 -0.00070 0.10172 -0.00040 0.02949 0.00005 0.00019 0.01335 0.00058 -0.00097 -0.00007 0.00088 0.00008 0.93238 -0.01138 0.00695 -0.00031 0.00150 0.00143 0.00068 -0.00002 -0.00007 0.00061 0.00006 0.00001 -0.00002 -0.00001 -0.00086 0.00193 0.00238 -0.00126 -0.00015 -0.00118 -0.00012 0.00176 0.00009 0.00005 -0.00013 0.02601 0.39966 0.01311 0.00310 -0.00033 0.00125 0.00007 -0.00005 0.00002 -0.00003 0.00009 -0.00000 0.00000 -0.00170 -0.00014 -0.00001 -0.00001 -0.00000 0.00005 -0.00000 -0.00006 -0.00001 -0.00000 0.00001 -0.00108 -0.00009</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">-1.01021 8.98394 9.01158 -7.55767 -2.74790 -6.12856 -2.73779 9.60885 1.55981 1.50568 -3.10993 114.34920 -0.44462 33.14862 0.06164 0.84944 15.00496 2.58911 -1.09567 -0.30904 3.93804 0.37983 1688.63565 -3.67614 7.81083 -0.35219 1.68881 1.61077 0.76670 -0.07686 -0.07824 2.70708 0.06770 0.05352 -0.08391 -0.05008 -0.96277 2.16668 2.67236 -1.41288 -0.67471 -1.32347 -0.55029 1.98200 0.39472 0.23857 -0.59003 47.10352 -242.26951 14.73644 3.48274 -0.37262 1.40702 0.29354 -0.06037 0.07701 -0.03742 0.38616 -0.01351 0.00441 -1.91478 -0.15651 -0.01611 -0.00620 -0.01862 0.05883 -0.00090 -0.07291 -0.03301 -0.01757 0.02349 0.65237 -0.41784</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">-0.36047 3.20569 3.21556 -2.69676 -0.98052 -2.18682 -0.97691 3.42868 0.55658 0.53726 -1.10970 40.80264 -0.15865 11.82825 0.02200 0.30310 5.35414 0.92386 -0.39096 -0.11027 1.40519 0.13553 602.54719 -1.31174 2.78710 -0.12567 0.60261 0.57476 0.27358 -0.02743 -0.02792 0.96595 0.02416 0.01910 -0.02994 -0.01787 -0.34354 0.77313 0.95357 -0.50415 -0.24075 -0.47225 -0.19636 0.70723 0.14084 0.08513 -0.21054 16.80771 -86.44779 5.25833 1.24273 -0.13296 0.50206 0.10474 -0.02154 0.02748 -0.01335 0.13779 -0.00482 0.00157 -0.68324 -0.05585 -0.00575 -0.00221 -0.00664 0.02099 -0.00032 -0.02602 -0.01178 -0.00627 0.00838 0.23278 -0.14910</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">-0.33697 2.99672 3.00594 -2.52097 -0.91660 -2.04427 -0.91323 3.20517 0.52030 0.50224 -1.03736 38.14279 -0.14831 11.05719 0.02056 0.28334 5.00512 0.86363 -0.36548 -0.10309 1.31359 0.12670 563.26822 -1.22623 2.60541 -0.11748 0.56332 0.53729 0.25574 -0.02564 -0.02610 0.90299 0.02258 0.01785 -0.02799 -0.01670 -0.32115 0.72273 0.89140 -0.47129 -0.22506 -0.44146 -0.18356 0.66112 0.13166 0.07958 -0.19681 15.71204 -80.81241 4.91555 1.16172 -0.12429 0.46933 0.09791 -0.02014 0.02569 -0.01248 0.12881 -0.00451 0.00147 -0.63870 -0.05221 -0.00537 -0.00207 -0.00621 0.01962 -0.00030 -0.02432 -0.01101 -0.00586 0.00783 0.21761 -0.13938</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">0.017952 -0.011948 -0.009479 0.011466 0.001398 0.011533 -0.001940 -0.015936 0.001905 0.001303 0.004156 -0.043594 -0.010398 -0.026085 0.001017 -0.004331 -0.003966 -0.004766 -0.006719 -0.000687 -0.001692 -0.000661 -0.794066 -0.012948 -0.022378 0.002176 0.004908 0.010243 0.004100 0.001143 0.002508 0.007229 0.001598 0.000834 0.001472 0.000874 0.002628 -0.000714 -0.004971 0.002065 0.001211 0.001470 -0.000466 -0.004063 0.000097 -0.000210 -0.000448 -0.025473 -0.112886 -0.000222 -0.002626 0.000593 -0.000556 -0.000632 0.000234 0.002146 -0.000053 -0.000363 0.000312 -0.000048 -0.001080 0.000275 -0.000010 0.000236 -0.000177 0.000092 -0.001185 0.000527 0.000337 0.000024 0.000298 -0.003382 -0.003675</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="73">0.003962 -0.020764 -0.020725 0.008078 0.000292 0.006393 0.003143 -0.021100 -0.000852 -0.000241 -0.003519 -0.027417 0.006699 -0.017549 0.001155 0.009523 -0.002847 -0.001322 0.002523 0.001483 -0.001356 0.000250 -0.290221 0.051310 -0.019433 0.002433 -0.003432 -0.004444 -0.002147 -0.001246 -0.000637 -0.005318 -0.000559 -0.000720 -0.000557 -0.000174 0.004288 -0.004160 -0.001161 0.002319 -0.000256 0.002563 0.001487 -0.003532 0.000317 0.000627 0.000759 0.062385 -0.098434 -0.002799 -0.000676 -0.000797 -0.000691 0.000450 -0.000417 -0.002212 -0.000270 0.000100 -0.000473 -0.000157 0.000000 0.000095 -0.001606 -0.000236 0.000845 -0.000788 -0.001780 -0.000536 -0.000130 -0.000619 -0.000355 -0.002246 0.005774</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="73">-0.021914 0.032712 0.030204 -0.019545 -0.001690 -0.017925 -0.001203 0.037036 -0.001053 -0.001062 -0.000636 0.071011 0.003699 0.043634 -0.002172 -0.005192 0.006813 0.006088 0.004196 -0.000796 0.003048 0.000411 1.084287 -0.038363 0.041810 -0.004609 -0.001476 -0.005800 -0.001953 0.000103 -0.001871 -0.001912 -0.001039 -0.000115 -0.000915 -0.000700 -0.006917 0.004874 0.006132 -0.004385 -0.000954 -0.004033 -0.001021 0.007595 -0.000414 -0.000416 -0.000310 -0.036912 0.211320 0.003022 0.003302 0.000204 0.001248 0.000182 0.000184 0.000066 0.000323 0.000263 0.000161 0.000206 0.001079 -0.000370 0.001615 -0.000001 -0.000668 0.000697 0.002965 0.000009 -0.000207 0.000595 0.000056 0.005628 -0.002099</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">0.018021 -0.008377 -0.001037 0.004169 -0.001989 0.003329 0.001379 -0.005304 0.000751 0.000329 0.001008 0.026476 0.009144 0.003443 0.000376 0.006629 0.002189 0.001121 0.004626 0.001135 0.000174 0.000515 0.123595 0.013963 -0.006378 -0.004893 0.000867 -0.002282 -0.000353 -0.000501 0.000723 -0.000507 0.000289 0.000412 0.001404 0.000872 -0.004082 0.000422 -0.000974 -0.001182 -0.000598 -0.001151 -0.000627 0.000136 -0.000458 -0.000496 -0.000799 -0.041238 0.129235 0.007694 -0.000499 0.001183 0.000476 -0.000406 0.000495 0.000997 0.000209 0.000092 0.000265 0.000176 -0.001947 -0.001628 -0.000453 -0.000713 -0.001453 -0.000127 0.000199 -0.000432 -0.000617 0.000030 -0.000212 -0.000261 -0.001261</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="73">-0.033980 0.019767 0.024759 -0.012278 -0.003203 -0.008357 -0.001142 0.019365 -0.001020 -0.000900 -0.001163 0.052758 0.004788 0.003570 0.000444 0.001074 0.005332 -0.000648 0.002160 0.000465 0.000564 0.000378 -0.286755 0.012138 -0.001895 0.000845 0.003871 0.001695 -0.000253 0.001901 -0.001098 -0.005077 -0.000457 0.000810 -0.001023 0.000052 -0.001855 0.006205 0.001370 -0.001329 0.000049 -0.001276 0.000442 0.003706 0.000083 0.000103 0.000327 -0.015495 0.237582 0.010361 0.000062 0.002285 0.001229 -0.000277 0.000881 0.003120 0.000673 0.000171 0.000772 0.000356 -0.001291 -0.001153 -0.002237 -0.000664 -0.000420 -0.001119 -0.001798 -0.000909 -0.000468 -0.000869 -0.000558 -0.005526 0.001112</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="73">0.002909 -0.020820 -0.008880 0.008746 0.002373 0.008210 0.000898 -0.019422 0.000007 0.000025 -0.001143 0.081258 0.005824 -0.005969 0.002023 0.002410 0.010323 -0.004608 0.001783 0.001100 0.000031 0.000666 -1.130394 -0.045417 0.015925 0.003433 -0.000436 -0.001410 0.000505 -0.000297 0.000415 0.000818 0.000808 0.000329 -0.000628 0.000009 -0.002697 0.002589 0.003482 -0.001987 -0.000344 -0.001824 -0.001656 0.002798 -0.000193 -0.000353 -0.000176 0.024158 0.248414 0.008701 0.004093 0.001571 0.000853 0.001372 0.000521 0.001187 0.000601 0.000582 0.000285 0.000295 0.002728 0.000961 0.000662 0.000721 0.000991 0.000445 0.000149 0.000082 0.000348 -0.000000 0.000156 0.004229 -0.000018</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">0.5183 -0.2432 0.8199 -0.1887 0.9026 0.387 0.8341 0.3553 -0.4219</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0443 0.0014 0.0428</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.939 0.193 5.745</vector3>
                     <vector3 dictRef="g:coupling.g">-2.119 0.069 2.05</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.981 0.065 1.916</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">0.1566 0.949 0.2738 0.9278 -0.0463 -0.3703 0.3387 -0.312 0.8877</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0282 -0.0194 0.0476</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.778 -2.606 6.384</vector3>
                     <vector3 dictRef="g:coupling.g">-1.348 -0.93 2.278</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.26 -0.869 2.129</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">-0.5706 0.7297 0.3767 0.7035 0.671 -0.2342 0.4237 -0.1313 0.8962</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0245 -0.0187 0.0432</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.287 -2.511 5.799</vector3>
                     <vector3 dictRef="g:coupling.g">-1.173 -0.896 2.069</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.097 -0.838 1.934</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">0.323 -0.2685 0.9075 -0.0961 0.9447 0.3136 0.9415 0.1885 -0.2793</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0265 0.0106 0.0159</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.556 1.417 2.139</vector3>
                     <vector3 dictRef="g:coupling.g">-1.269 0.506 0.763</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.186 0.473 0.714</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">0.4074 -0.2904 0.8658 0.5962 0.8027 -0.0113 0.6918 -0.5208 -0.5002</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -0.0012 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.13 -0.65 2.781</vector3>
                     <vector3 dictRef="g:coupling.g">-0.76 -0.232 0.992</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.711 -0.217 0.927</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">0.2529 -0.2887 0.9234 -0.1334 0.9349 0.3288 0.9583 0.2064 -0.1979</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0228 0.0088 0.014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.057 1.182 1.875</vector3>
                     <vector3 dictRef="g:coupling.g">-1.091 0.422 0.669</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.02 0.394 0.626</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">0.7871 -0.251 0.5635 -0.5781 0.0185 0.8158 0.2152 0.9678 0.1305</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -4.0E-4 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.706 -0.199 1.905</vector3>
                     <vector3 dictRef="g:coupling.g">-0.609 -0.071 0.68</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.569 -0.066 0.635</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">-0.1013 0.9432 0.3165 0.9502 0.186 -0.2502 0.2948 -0.2754 0.915</matrix>
                     <vector3 dictRef="g:coupling.au">-0.027 -0.0221 0.0491</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.629 -2.962 6.591</vector3>
                     <vector3 dictRef="g:coupling.g">-1.295 -1.057 2.352</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.211 -0.988 2.199</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">0.3465 -0.4247 0.8364 -0.0634 0.879 0.4726 0.9359 0.2168 -0.2776</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.789 -0.482 1.271</vector3>
                     <vector3 dictRef="g:coupling.g">-0.282 -0.172 0.453</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.263 -0.161 0.424</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">0.3286 -0.1153 0.9374 -0.113 0.9806 0.1602 0.9377 0.1586 -0.3092</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -3.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.737 -0.147 0.883</vector3>
                     <vector3 dictRef="g:coupling.g">-0.263 -0.052 0.315</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.246 -0.049 0.295</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">-0.075 0.9508 0.3006 0.2793 -0.2694 0.9216 0.9573 0.1531 -0.2454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 -7.0E-4 0.0046</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.113 -0.349 2.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.754 -0.125 0.879</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.705 -0.117 0.821</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">0.2284 0.8113 -0.5382 0.9223 -0.3573 -0.1472 0.3118 0.4627 0.8299</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0739 -0.0623 0.1361</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.912 -8.357 18.269</vector3>
                     <vector3 dictRef="g:coupling.g">-3.537 -2.982 6.519</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.306 -2.787 6.094</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">0.9238 -0.3615 -0.1265 -0.0975 -0.5414 0.8351 0.3703 0.7591 0.5354</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0146 -6.0E-4 0.0153</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.963 -0.085 2.049</vector3>
                     <vector3 dictRef="g:coupling.g">-0.701 -0.03 0.731</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.655 -0.029 0.683</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">0.9298 -0.36 -0.0767 0.3652 0.9283 0.0703 0.0458 -0.0934 0.9946</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0277 -0.0166 0.0444</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.719 -2.234 5.953</vector3>
                     <vector3 dictRef="g:coupling.g">-1.327 -0.797 2.124</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.24 -0.745 1.986</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">-0.0586 -0.4211 0.9051 0.9242 -0.3658 -0.1103 0.3775 0.83 0.4106</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 8.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.422 0.109 0.312</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 0.039 0.111</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.141 0.036 0.104</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">0.9293 -0.3629 -0.0686 0.0096 -0.1617 0.9868 0.3692 0.9177 0.1468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.007 -0.0056 0.0126</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.734 -2.975 6.709</vector3>
                     <vector3 dictRef="g:coupling.g">-1.332 -1.062 2.394</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.246 -0.992 2.238</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">0.2299 0.7893 -0.5693 0.9302 -0.3502 -0.1099 0.2861 0.5043 0.8148</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0054 0.0151</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.295 -0.727 2.023</vector3>
                     <vector3 dictRef="g:coupling.g">-0.462 -0.26 0.722</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.432 -0.243 0.675</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">0.9115 -0.3965 -0.1098 0.4033 0.8083 0.4289 -0.0813 -0.4352 0.8967</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0032 0.0084</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.761 -1.711 4.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.985 -0.611 1.596</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.921 -0.571 1.492</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">0.926 -0.3627 -0.1044 -0.1859 -0.6791 0.7101 0.3285 0.6382 0.6963</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0088 0.0019 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.178 0.258 0.919</vector3>
                     <vector3 dictRef="g:coupling.g">-0.42 0.092 0.328</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.393 0.086 0.307</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">-0.0736 -0.3468 0.935 0.9269 -0.3697 -0.0642 0.3679 0.862 0.3487</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.0012 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.662 -0.625 1.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.236 -0.223 0.459</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.221 -0.209 0.429</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">0.9333 -0.343 -0.106 0.3394 0.9393 -0.0508 0.117 0.0114 0.9931</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0013 0.0031</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.971 -0.691 1.662</vector3>
                     <vector3 dictRef="g:coupling.g">-0.347 -0.246 0.593</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.324 -0.23 0.554</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">0.9261 -0.3688 -0.0799 -0.2029 -0.6652 0.7186 0.3182 0.6493 0.6908</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -3.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.479 -0.167 0.646</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.059 0.23</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.056 0.215</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">0.2964 0.8149 0.498 0.9474 -0.3168 -0.0454 -0.1208 -0.4853 0.866</matrix>
                     <vector3 dictRef="g:coupling.au">-0.9361 -0.8217 1.7577</vector3>
                     <vector3 dictRef="g:coupling.mhz">-202.364 -177.631 379.996</vector3>
                     <vector3 dictRef="g:coupling.g">-72.209 -63.383 135.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-67.502 -59.251 126.753</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">-0.3179 0.3836 0.8671 0.9429 0.0318 0.3316 0.0996 0.9229 -0.3718</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0629 -0.0082 0.0711</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.426 -0.317 2.743</vector3>
                     <vector3 dictRef="g:coupling.g">-0.866 -0.113 0.979</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.809 -0.106 0.915</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">0.6819 0.7172 -0.1437 0.7298 -0.6538 0.1999 -0.0495 0.2412 0.9692</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0287 -0.0172 0.0459</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.85 -2.306 6.155</vector3>
                     <vector3 dictRef="g:coupling.g">-1.374 -0.823 2.196</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.284 -0.769 2.053</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">-0.3294 -0.472 0.8177 0.6824 0.4796 0.5517 -0.6526 0.7398 0.1641</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0069 -6.0E-4 0.0075</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.93 -0.078 1.008</vector3>
                     <vector3 dictRef="g:coupling.g">-0.332 -0.028 0.36</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.31 -0.026 0.336</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">-0.3218 0.7431 0.5868 -0.2788 -0.6666 0.6913 0.9048 0.0589 0.4217</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0026 0.0068</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.557 -0.351 0.908</vector3>
                     <vector3 dictRef="g:coupling.g">-0.199 -0.125 0.324</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.186 -0.117 0.303</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">-0.0153 0.5204 0.8538 0.1933 0.8393 -0.5081 0.981 -0.1573 0.1135</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0041 0.0108</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.898 -0.552 1.45</vector3>
                     <vector3 dictRef="g:coupling.g">-0.32 -0.197 0.517</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.299 -0.184 0.484</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">0.0171 0.7752 -0.6315 0.0738 0.6289 0.774 0.9971 -0.0599 -0.0465</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0026 -0.0016 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.344 -0.21 0.555</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.075 0.198</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.07 0.185</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">0.5297 0.656 -0.5376 -0.3141 0.7405 0.5942 0.7879 -0.1459 0.5983</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0013 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.751 -0.679 1.43</vector3>
                     <vector3 dictRef="g:coupling.g">-0.268 -0.242 0.51</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.251 -0.226 0.477</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">0.2556 -0.3315 0.9082 -0.0888 0.9274 0.3635 0.9627 0.1735 -0.2076</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -5.0E-4 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.313 -0.073 0.386</vector3>
                     <vector3 dictRef="g:coupling.g">-0.112 -0.026 0.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.104 -0.024 0.129</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">-0.1018 0.9313 -0.3497 0.3988 0.3602 0.8433 0.9114 -0.0536 -0.4081</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.004 0.0095</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.972 -2.114 5.086</vector3>
                     <vector3 dictRef="g:coupling.g">-1.06 -0.754 1.815</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.991 -0.705 1.697</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">0.16 -0.5871 0.7936 0.0242 0.806 0.5914 0.9868 0.0754 -0.1432</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 0.0 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.232 0.006 0.226</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 0.002 0.081</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.077 0.002 0.075</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">-0.0652 0.9381 -0.3401 -0.5415 0.2531 0.8017 0.8382 0.2364 0.4915</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -6.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.463 -0.298 0.761</vector3>
                     <vector3 dictRef="g:coupling.g">-0.165 -0.106 0.271</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.154 -0.099 0.254</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">-0.0534 0.6568 0.7521 -0.5411 0.614 -0.5746 0.8392 0.4377 -0.3227</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0012 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.742 -0.644 1.386</vector3>
                     <vector3 dictRef="g:coupling.g">-0.265 -0.23 0.495</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.247 -0.215 0.462</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">-0.2144 0.3344 0.9177 -0.4434 0.8038 -0.3965 0.8703 0.492 0.024</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.378 -0.352 0.73</vector3>
                     <vector3 dictRef="g:coupling.g">-0.135 -0.126 0.26</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.126 -0.117 0.244</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">0.263 0.2834 0.9222 0.7463 0.546 -0.3807 -0.6114 0.7884 -0.0679</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0083 6.0E-4 0.0077</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.11 0.079 1.031</vector3>
                     <vector3 dictRef="g:coupling.g">-0.396 0.028 0.368</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.37 0.026 0.344</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">0.553 0.674 -0.4898 -0.6484 0.7173 0.255 0.5232 0.1766 0.8337</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0036 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.764 -0.486 1.25</vector3>
                     <vector3 dictRef="g:coupling.g">-0.273 -0.173 0.446</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.255 -0.162 0.417</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">0.909 0.3592 -0.2114 -0.4103 0.8604 -0.3023 0.0733 0.3615 0.9295</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0019 0.0076</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.761 -0.258 1.019</vector3>
                     <vector3 dictRef="g:coupling.g">-0.272 -0.092 0.364</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.254 -0.086 0.34</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">0.2142 0.2782 0.9363 0.7799 0.5285 -0.3355 -0.5882 0.8021 -0.1038</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 0.0018 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.708 0.246 0.462</vector3>
                     <vector3 dictRef="g:coupling.g">-0.253 0.088 0.165</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.236 0.082 0.154</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">0.0906 0.4257 0.9003 0.3401 0.8364 -0.4297 0.936 -0.3452 0.069</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -3.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.593 -0.172 0.766</vector3>
                     <vector3 dictRef="g:coupling.g">-0.212 -0.061 0.273</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.198 -0.057 0.255</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">0.2362 0.2658 0.9346 0.8704 0.3697 -0.3251 -0.432 0.8903 -0.144</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0049 0.0015 0.0034</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.654 0.196 0.458</vector3>
                     <vector3 dictRef="g:coupling.g">-0.233 0.07 0.164</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.218 0.065 0.153</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">-0.0929 0.4279 0.899 0.9644 0.2632 -0.0256 -0.2475 0.8647 -0.4371</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -6.0E-4 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.99 -0.346 1.336</vector3>
                     <vector3 dictRef="g:coupling.g">-0.353 -0.124 0.477</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.33 -0.116 0.446</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">0.8436 0.4231 -0.3305 -0.4675 0.8817 -0.0645 0.2641 0.2089 0.9416</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0038 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.731 -0.511 1.242</vector3>
                     <vector3 dictRef="g:coupling.g">-0.261 -0.182 0.443</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.244 -0.17 0.414</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">0.0971 0.2916 0.9516 0.793 0.5552 -0.251 -0.6015 0.779 -0.1773</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -3.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.248 -0.134 0.381</vector3>
                     <vector3 dictRef="g:coupling.g">-0.088 -0.048 0.136</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.083 -0.045 0.127</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">0.3323 0.3991 0.8546 0.8552 0.2547 -0.4514 -0.3978 0.8808 -0.2567</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.289 -0.22 0.509</vector3>
                     <vector3 dictRef="g:coupling.g">-0.103 -0.078 0.182</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.096 -0.073 0.17</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">0.8601 0.3714 -0.3498 0.2304 0.329 0.9158 -0.4552 0.8682 -0.1974</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -3.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.494 -0.156 0.65</vector3>
                     <vector3 dictRef="g:coupling.g">-0.176 -0.055 0.232</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.165 -0.052 0.217</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">0.6676 0.0876 0.7394 0.6474 0.4221 -0.6346 -0.3677 0.9023 0.2251</matrix>
                     <vector3 dictRef="g:coupling.au">-0.048 -0.0372 0.0852</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.386 -8.036 18.422</vector3>
                     <vector3 dictRef="g:coupling.g">-3.706 -2.868 6.574</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.464 -2.681 6.145</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">0.7291 0.3591 -0.5826 -0.5415 0.8233 -0.1701 0.4186 0.4395 0.7947</matrix>
                     <vector3 dictRef="g:coupling.au">-0.2391 -0.2348 0.4738</vector3>
                     <vector3 dictRef="g:coupling.mhz">17.3 16.987 -34.287</vector3>
                     <vector3 dictRef="g:coupling.g">6.173 6.061 -12.234</vector3>
                     <vector3 dictRef="g:coupling.ten">5.771 5.666 -11.437</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">-0.6991 0.7097 0.0866 -0.429 -0.5133 0.7433 0.572 0.4825 0.6634</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0093 -0.009 0.0183</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.25 -1.203 2.454</vector3>
                     <vector3 dictRef="g:coupling.g">-0.446 -0.429 0.876</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.417 -0.401 0.818</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">0.4721 0.7529 -0.4585 0.8812 -0.3883 0.2698 -0.0251 0.5314 0.8468</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0024 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.467 -0.32 0.788</vector3>
                     <vector3 dictRef="g:coupling.g">-0.167 -0.114 0.281</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.156 -0.107 0.263</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">-0.3979 -0.5308 0.7483 -0.6433 0.7429 0.1849 0.6541 0.4078 0.6371</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0014 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.285 -0.192 0.477</vector3>
                     <vector3 dictRef="g:coupling.g">-0.102 -0.068 0.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.095 -0.064 0.159</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">0.9005 -0.2088 -0.3814 0.0541 0.9241 -0.3782 0.4314 0.32 0.8435</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.159 -0.136 0.295</vector3>
                     <vector3 dictRef="g:coupling.g">-0.057 -0.048 0.105</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.053 -0.045 0.098</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">-0.1862 -0.684 0.7053 0.9625 0.0169 0.2706 -0.197 0.7293 0.6553</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -7.0E-4 0.0018</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.574 -0.383 0.957</vector3>
                     <vector3 dictRef="g:coupling.g">-0.205 -0.137 0.341</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.191 -0.128 0.319</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">0.1086 0.8117 -0.5739 0.7414 -0.4507 -0.4972 0.6622 0.3715 0.6508</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -7.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.097 -0.088 0.185</vector3>
                     <vector3 dictRef="g:coupling.g">-0.034 -0.032 0.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.032 -0.029 0.062</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">0.1713 0.8277 -0.5344 -0.5943 0.5195 0.614 0.7858 0.2124 0.5808</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0019 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.479 -1.04 2.519</vector3>
                     <vector3 dictRef="g:coupling.g">-0.528 -0.371 0.899</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.493 -0.347 0.84</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">-0.4379 -0.6324 0.639 0.7383 -0.6585 -0.1457 0.5129 0.408 0.7553</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.098 -0.05 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.018 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.017 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">0.6432 0.507 -0.5738 0.7486 -0.5737 0.3323 0.1608 0.6433 0.7485</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.236 -0.191 0.427</vector3>
                     <vector3 dictRef="g:coupling.g">-0.084 -0.068 0.152</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.079 -0.064 0.142</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">0.218 0.8166 -0.5345 0.6632 -0.5258 -0.5327 0.716 0.2384 0.6562</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.314 -0.276 0.591</vector3>
                     <vector3 dictRef="g:coupling.g">-0.112 -0.099 0.211</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.105 -0.092 0.197</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">0.3339 0.7136 -0.6158 0.7884 -0.5695 -0.2325 0.5166 0.4079 0.7528</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 6.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.176 -0.15 0.326</vector3>
                     <vector3 dictRef="g:coupling.g">-0.063 -0.053 0.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.059 -0.05 0.109</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">0.6004 0.7337 -0.3181 0.6984 -0.2872 0.6556 -0.3897 0.6158 0.6848</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0028 -0.0015 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.372 -0.2 0.572</vector3>
                     <vector3 dictRef="g:coupling.g">-0.133 -0.071 0.204</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.124 -0.067 0.191</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">0.74 0.635 0.2216 0.1538 -0.4805 0.8634 0.6548 -0.6048 -0.4533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0011 0.0026</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.197 -0.149 0.346</vector3>
                     <vector3 dictRef="g:coupling.g">-0.07 -0.053 0.123</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.066 -0.05 0.115</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">0.0468 0.9855 -0.1633 0.823 0.0546 0.5655 -0.5662 0.1608 0.8085</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.233 -0.212 0.445</vector3>
                     <vector3 dictRef="g:coupling.g">-0.083 -0.076 0.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.078 -0.071 0.148</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">0.2265 0.829 -0.5114 0.737 0.1974 0.6464 0.6368 -0.5233 -0.5662</matrix>
                     <vector3 dictRef="g:coupling.au">-9.0E-4 -5.0E-4 0.0014</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.117 -0.072 0.19</vector3>
                     <vector3 dictRef="g:coupling.g">-0.042 -0.026 0.068</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.039 -0.024 0.063</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">0.5683 0.6188 -0.5424 0.6336 0.0914 0.7682 -0.5249 0.7803 0.3401</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -9.0E-4 0.0023</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.725 -0.478 1.203</vector3>
                     <vector3 dictRef="g:coupling.g">-0.259 -0.171 0.429</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.242 -0.16 0.401</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">-0.3927 0.7909 -0.4694 0.7068 0.5861 0.3962 -0.5884 0.1761 0.7891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -6.0E-4 0.0016</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.133 -0.086 0.219</vector3>
                     <vector3 dictRef="g:coupling.g">-0.047 -0.031 0.078</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.044 -0.029 0.073</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">0.7095 -0.6496 0.2732 0.6122 0.7602 0.2175 -0.3489 0.0129 0.9371</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0016 0.0036</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.099 -0.842 1.94</vector3>
                     <vector3 dictRef="g:coupling.g">-0.392 -0.3 0.692</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.367 -0.281 0.647</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">0.5542 0.6415 0.5304 -0.2544 0.7373 -0.6258 0.7925 -0.2119 -0.5719</matrix>
                     <vector3 dictRef="g:coupling.au">-8.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.113 -0.061 0.174</vector3>
                     <vector3 dictRef="g:coupling.g">-0.04 -0.022 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.038 -0.02 0.058</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">0.4789 0.8532 -0.2067 0.4694 -0.05 0.8816 0.7418 -0.5193 -0.4244</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.299 -0.254 0.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.107 -0.091 0.197</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.1 -0.085 0.184</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">-0.4908 0.7996 -0.346 0.6443 0.6004 0.4736 -0.5865 -0.0096 0.8099</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -6.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.34 -0.313 0.653</vector3>
                     <vector3 dictRef="g:coupling.g">-0.121 -0.112 0.233</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.113 -0.104 0.218</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">0.4147 0.8887 0.1955 0.4992 -0.4018 0.7676 0.7608 -0.2208 -0.6103</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.224 -0.207 0.431</vector3>
                     <vector3 dictRef="g:coupling.g">-0.08 -0.074 0.154</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.069 0.144</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">0.77 -0.4135 0.4859 0.5146 0.8527 -0.0899 -0.3771 0.3193 0.8694</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0028 0.0096</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.487 0.206 -0.693</vector3>
                     <vector3 dictRef="g:coupling.g">0.174 0.074 -0.247</vector3>
                     <vector3 dictRef="g:coupling.ten">0.162 0.069 -0.231</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">-9.50694222e-01 -2.51077160e-01 -1.96672728e-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">-0.000082942 -0.000299934 -0.000138372</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000178882 -0.000236022 0.000265408</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000114945 -0.000251543 -0.000185730</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000104078 -0.000095237 0.000075931</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000024272 -0.000020911 0.000017184</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044090 -0.000177078 0.000024800</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014065 -0.000003451 -0.000051039</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074041 -0.000086966 -0.000025969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000004689 -0.000004194 -0.000005288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013685 -0.000008129 -0.000001052</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001152 0.000001104 -0.000015038</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000647479 -0.001378591 -0.000691455</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000185394 -0.001064993 -0.000299040</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000222051 -0.000780362 -0.000392646</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000361657 -0.000580433 -0.000383406</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000017466 -0.000079316 -0.000025718</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198235 -0.000354718 -0.000358964</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000014287 -0.000056894 -0.000008363</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000282635 -0.000289443 -0.000295885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000068282 -0.000035702 -0.000049804</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044363 -0.000015099 -0.000023020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046944 -0.000007288 -0.000025212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002361339 0.000498173 -0.008217269</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000841419 -0.000435018 -0.003813452</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000242859 -0.000615037 -0.000480011</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000739794 -0.000142551 0.000866957</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000252373 -0.000230803 0.000514420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000849305 -0.000398638 0.000671062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000132366 -0.000340695 0.000093415</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003206 -0.000013600 0.000045167</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000533118 -0.000716457 0.000175697</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000059232 -0.000041727 0.000048121</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000320998 -0.000530563 -0.000045584</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000016259 -0.000028070 -0.000011379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036292 -0.000089455 -0.000005552</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000013279 -0.000053351 -0.000029521</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000274793 -0.000354738 -0.000289921</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000422160 -0.000116096 -0.000080016</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001122 -0.000127901 -0.000251497</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000278168 -0.000097012 0.000043163</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000027373 -0.000004989 -0.000013028</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000044922 -0.000070634 -0.000033616</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000000787 -0.000000857 -0.000015833</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000020318 0.000064931 0.000004336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019962 -0.000025415 0.000016175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000001304 -0.000004663 0.000002716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007258 0.000006807 0.000007500</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000100161 -0.002359880 0.004619866</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000959320 0.001024479 0.001230494</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011037 0.000733792 0.000382141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000006065 0.000789832 0.000151275</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000150948 0.000608855 -0.000283541</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069501 0.000318476 0.000179582</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005918 0.000054480 0.000026491</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144951 0.000100909 -0.000210489</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000046737 0.000046874 -0.000032669</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000129346 -0.000087116 -0.000008345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000023158 0.000004802 0.000040770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000025247 -0.000014130 -0.000011977</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016107 -0.000045191 0.000018370</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000426248 0.000254755 -0.000125084</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295003 0.000400155 -0.000213950</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071652 0.000213929 -0.000196283</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000196218 0.000117718 -0.000081914</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000043382 0.000052397 -0.000000427</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095409 0.000073813 -0.000043320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000010420 0.000026972 -0.000027288</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000095578 0.000029418 -0.000043418</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029808 -0.000004057 0.000005580</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000019566 0.000007663 -0.000001068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000011823 -0.000004057 0.000001905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003541779 0.007023079 0.009073447</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000321447 0.000325592 -0.001059524</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.009073447</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.001130287</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7558</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7568</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7582</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7589</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7613</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</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">0.7591</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7592</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">0.7593</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">-2314.51170484211</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.51170533850</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000496389</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.51170537082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000032321</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.51170537231</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001492</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.51170537311</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000798</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.51170537313</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000025</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2314.51170537325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000122</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">-2314.51170537</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">0.7593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.294515780179e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.613111241233e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.143191873714e+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=  8589934592 LenX=  8588656133 LenY=  8588026491</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">0.7593</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /opt/share/sw/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="73">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="73">C C C 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">0.01615 0.01404 0.01128 -0.01010 -0.00097 -0.00949 -0.00092 0.01477 0.00065 0.00055 -0.00120 0.03712 0.00569 0.02334 -0.00036 0.00001 0.00745 0.00007 -0.00030 -0.00008 0.00062 0.00003 0.63340 0.00011 0.00933 0.00118 0.00251 0.00236 0.00088 -0.00007 -0.00075 0.00095 0.00071 0.00007 -0.00001 -0.00007 0.00192 0.00336 0.00413 -0.00229 -0.00028 -0.00219 -0.00022 0.00338 0.00017 0.00010 -0.00025 0.00570 0.10128 0.00441 0.00078 -0.00024 0.00040 0.00003 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00052 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00084 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">18.15400 15.78871 12.68117 -11.35812 -4.33952 -10.66771 -4.12828 16.60744 2.91648 2.47551 -5.38233 41.72738 6.39836 26.23750 -0.40798 0.04681 8.37177 0.31464 -0.33991 -0.34183 2.76178 0.11612 1147.14855 0.03470 10.49153 1.32757 2.81762 2.65533 0.98826 -0.29149 -0.84206 4.26408 0.79447 0.29685 -0.02238 -0.31113 2.15543 3.77922 4.64798 -2.56942 -1.24472 -2.45879 -0.96611 3.79940 0.76778 0.44695 -1.11528 10.32094 -61.39511 4.95318 0.87409 -0.26501 0.44921 0.11594 0.01927 0.04174 -0.04290 0.11767 0.00348 0.01177 -0.58209 -0.06586 0.02225 -0.00678 -0.03086 -0.01400 -0.01247 0.03382 -0.00003 -0.00105 -0.00836 0.50714 -0.03455</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">6.47780 5.63381 4.52496 -4.05286 -1.54845 -3.80650 -1.47307 5.92595 1.04067 0.88332 -1.92055 14.88937 2.28309 9.36219 -0.14558 0.01670 2.98725 0.11227 -0.12129 -0.12197 0.98547 0.04143 409.33113 0.01238 3.74364 0.47371 1.00540 0.94749 0.35264 -0.10401 -0.30047 1.52153 0.28349 0.10592 -0.00799 -0.11102 0.76911 1.34852 1.65851 -0.91683 -0.44415 -0.87736 -0.34473 1.35572 0.27396 0.15948 -0.39796 3.68277 -21.90730 1.76742 0.31190 -0.09456 0.16029 0.04137 0.00687 0.01489 -0.01531 0.04199 0.00124 0.00420 -0.20770 -0.02350 0.00794 -0.00242 -0.01101 -0.00500 -0.00445 0.01207 -0.00001 -0.00038 -0.00298 0.18096 -0.01233</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">6.05552 5.26655 4.22998 -3.78866 -1.44751 -3.55836 -1.37705 5.53964 0.97283 0.82574 -1.79535 13.91876 2.13426 8.75189 -0.13609 0.01561 2.79252 0.10495 -0.11338 -0.11402 0.92123 0.03873 382.64757 0.01157 3.49960 0.44283 0.93986 0.88572 0.32965 -0.09723 -0.28088 1.42234 0.26501 0.09902 -0.00747 -0.10378 0.71898 1.26061 1.55040 -0.85707 -0.41519 -0.82016 -0.32226 1.26734 0.25610 0.14909 -0.37202 3.44270 -20.47920 1.65220 0.29156 -0.08840 0.14984 0.03867 0.00643 0.01392 -0.01431 0.03925 0.00116 0.00393 -0.19416 -0.02197 0.00742 -0.00226 -0.01030 -0.00467 -0.00416 0.01128 -0.00001 -0.00035 -0.00279 0.16916 -0.01152</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">0.038736 -0.026067 -0.025238 0.022563 -0.001524 0.020552 -0.002239 -0.034799 0.002254 0.001926 0.007014 -0.022708 -0.007162 -0.013200 -0.000721 -0.004473 -0.002813 -0.003973 -0.002827 -0.000647 -0.001117 -0.000464 -0.965085 -0.065980 -0.032264 -0.002776 0.010219 0.016056 0.005506 0.001679 0.000949 0.004947 0.001387 0.000968 0.000887 0.000765 0.002421 0.000799 -0.008215 0.003182 0.001403 0.002378 -0.000097 -0.006280 0.000026 -0.000129 -0.000734 -0.006982 -0.053354 -0.001001 -0.001059 -0.000224 -0.000436 -0.000492 -0.000092 0.000250 -0.000133 -0.000255 0.000021 -0.000105 -0.001020 -0.000354 -0.000316 0.000105 -0.000523 0.000036 -0.000789 0.000092 0.000152 -0.000009 0.000216 -0.001849 -0.002730</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="73">-0.009269 -0.013491 -0.023240 0.007416 0.003245 0.005808 0.003334 -0.022871 -0.000736 -0.000461 -0.005228 -0.017382 0.006254 -0.013797 0.001605 0.009331 -0.001852 -0.001460 0.001216 0.001285 -0.001009 0.000187 -0.379627 0.125548 -0.030876 0.009563 -0.005538 -0.005763 -0.003379 -0.001324 0.000162 -0.006021 -0.000704 -0.000820 -0.000223 0.000150 0.009048 -0.007932 -0.003325 0.004130 -0.000265 0.004315 0.002059 -0.007158 0.000519 0.000768 0.001262 0.016341 -0.048563 -0.000933 0.000101 -0.000526 -0.000223 0.000240 -0.000313 -0.001319 -0.000154 0.000053 -0.000334 -0.000099 -0.000481 0.000107 -0.001088 -0.000279 0.000621 -0.000652 -0.001258 -0.000434 -0.000112 -0.000508 -0.000325 -0.000609 0.004388</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="73">-0.029467 0.039557 0.048478 -0.029979 -0.001721 -0.026361 -0.001095 0.057670 -0.001518 -0.001465 -0.001786 0.040090 0.000907 0.026997 -0.000884 -0.004859 0.004665 0.005434 0.001611 -0.000638 0.002126 0.000277 1.344713 -0.059567 0.063140 -0.006787 -0.004682 -0.010293 -0.002128 -0.000354 -0.001111 0.001074 -0.000683 -0.000148 -0.000664 -0.000915 -0.011470 0.007133 0.011541 -0.007311 -0.001138 -0.006692 -0.001962 0.013438 -0.000545 -0.000639 -0.000529 -0.009358 0.101917 0.001934 0.000958 0.000750 0.000659 0.000253 0.000405 0.001069 0.000287 0.000202 0.000313 0.000204 0.001502 0.000247 0.001404 0.000174 -0.000098 0.000617 0.002047 0.000343 -0.000040 0.000517 0.000109 0.002458 -0.001657</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">0.034360 -0.021174 -0.008415 0.006667 -0.000137 0.004496 0.000268 -0.010329 0.001332 -0.000168 0.001274 0.012183 0.004943 -0.000208 0.001010 0.004813 0.002834 -0.000090 0.002208 0.000905 0.000209 0.000469 0.128440 0.008728 -0.003216 -0.004486 0.000796 -0.006940 0.000135 -0.000382 0.002151 0.000227 -0.001682 0.000549 0.001516 0.001138 -0.007708 0.002184 -0.000992 -0.001977 -0.000311 -0.001919 -0.000849 0.001044 -0.000487 -0.000684 -0.001252 -0.010214 0.028093 0.002879 -0.000197 0.000396 0.000247 -0.000170 0.000305 0.000491 0.000089 0.000054 0.000165 0.000109 -0.001034 -0.001079 -0.000240 -0.000614 -0.000990 -0.000162 0.000025 -0.000291 -0.000528 -0.000003 -0.000180 0.000652 -0.000027</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="73">-0.059779 0.030417 0.029774 -0.012217 -0.001979 -0.008837 -0.001095 0.022794 -0.000470 -0.001041 -0.000871 0.025968 0.003417 0.013959 0.000352 0.001034 0.004786 0.001128 0.001821 0.000381 0.000869 0.000477 -0.241273 0.004315 0.008224 -0.000458 0.003643 -0.003413 -0.002254 0.002015 -0.000741 -0.006813 -0.003457 0.000773 -0.001317 -0.000378 -0.005786 0.011923 0.003088 -0.003488 -0.000471 -0.003371 0.000348 0.008825 -0.000030 0.000029 0.000537 -0.002499 0.067278 0.003617 0.000141 0.001231 0.000399 -0.000077 0.000527 0.001824 0.000412 0.000091 0.000518 0.000217 -0.000960 -0.000943 -0.001267 -0.000751 -0.000471 -0.000891 -0.001151 -0.000709 -0.000531 -0.000683 -0.000519 -0.002881 0.000791</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="73">0.005713 -0.048489 -0.032200 0.022449 0.003152 0.020529 0.002809 -0.049559 0.000405 0.000430 -0.002348 0.034079 0.007438 -0.004316 0.001590 0.001913 0.006442 -0.002953 0.001428 0.001041 0.000276 0.000742 -1.201538 -0.143679 0.032795 0.009490 -0.001056 -0.000061 0.000235 -0.000315 -0.000202 0.000558 0.003045 0.000322 -0.001030 -0.000205 -0.001104 0.004763 0.006628 -0.003312 -0.000536 -0.002725 -0.002232 0.005143 -0.000235 -0.000287 -0.000090 0.003962 0.074869 0.003894 0.001846 0.001007 0.000557 0.000857 0.000370 0.000766 0.000496 0.000390 0.000238 0.000242 0.001755 0.001192 0.000629 0.000486 0.001185 0.000217 0.000121 0.000414 0.000395 -0.000006 0.000158 -0.000127 0.002493</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">0.5248 -0.3544 0.7739 -0.0702 0.8881 0.4543 0.8483 0.2928 -0.4412</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0726 -0.0091 0.0817</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.745 -1.216 10.961</vector3>
                     <vector3 dictRef="g:coupling.g">-3.477 -0.434 3.911</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.251 -0.406 3.656</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">0.4472 0.8341 0.3228 0.8328 -0.2567 -0.4905 0.3263 -0.4882 0.8094</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0436 -0.0375 0.0811</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.852 -5.026 10.878</vector3>
                     <vector3 dictRef="g:coupling.g">-2.088 -1.794 3.882</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.952 -1.677 3.628</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">0.6461 -0.6154 -0.4515 0.6992 0.7144 0.0269 0.306 -0.3331 0.8919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.038 -0.0327 0.0707</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.103 -4.387 9.49</vector3>
                     <vector3 dictRef="g:coupling.g">-1.821 -1.565 3.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.702 -1.463 3.165</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">0.206 -0.4178 0.8849 -0.1057 0.8895 0.4446 0.9728 0.1852 -0.1391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0434 0.0178 0.0256</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.827 2.394 3.432</vector3>
                     <vector3 dictRef="g:coupling.g">-2.079 0.854 1.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.944 0.799 1.145</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">0.5349 -0.3159 0.7837 0.8297 0.3718 -0.4165 -0.1598 0.8729 0.4609</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -6.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.317 -0.316 2.633</vector3>
                     <vector3 dictRef="g:coupling.g">-0.827 -0.113 0.939</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.773 -0.105 0.878</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">0.1668 -0.4321 0.8863 -0.0262 0.8966 0.4421 0.9856 0.0969 -0.1383</matrix>
                     <vector3 dictRef="g:coupling.au">-0.038 0.0158 0.0222</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.104 2.12 2.984</vector3>
                     <vector3 dictRef="g:coupling.g">-1.821 0.757 1.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.702 0.707 0.995</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">0.6723 -0.3054 0.6743 0.7394 0.3201 -0.5923 -0.0349 0.8968 0.441</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0012 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.845 -0.665 2.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.659 -0.237 0.896</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.616 -0.222 0.837</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">-0.0689 0.8949 0.4409 0.9769 0.1501 -0.1519 0.2021 -0.4202 0.8846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0465 -0.0399 0.0864</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.239 -5.358 11.597</vector3>
                     <vector3 dictRef="g:coupling.g">-2.226 -1.912 4.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.081 -1.787 3.868</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">0.2627 -0.5501 0.7927 -0.2362 0.7599 0.6056 0.9355 0.3463 -0.0697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -8.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.043 -0.441 1.484</vector3>
                     <vector3 dictRef="g:coupling.g">-0.372 -0.158 0.53</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.348 -0.147 0.495</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">0.2456 -0.2579 0.9344 0.1687 0.9606 0.2208 0.9546 -0.1034 -0.2794</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -4.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.991 -0.209 1.2</vector3>
                     <vector3 dictRef="g:coupling.g">-0.354 -0.075 0.428</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.331 -0.07 0.4</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">-0.0563 0.8963 0.4398 0.168 -0.4257 0.8891 0.9842 0.1239 -0.1266</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -8.0E-4 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.447 -0.441 3.888</vector3>
                     <vector3 dictRef="g:coupling.g">-1.23 -0.157 1.387</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.15 -0.147 1.297</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">-0.0786 0.9144 -0.3972 0.9475 -0.0554 -0.3149 0.3099 0.4011 0.862</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0332 -0.0321 0.0653</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.459 -4.301 8.76</vector3>
                     <vector3 dictRef="g:coupling.g">-1.591 -1.535 3.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.487 -1.435 2.922</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">0.9593 -0.2367 -0.1542 -0.0094 -0.5723 0.82 0.2824 0.7852 0.5512</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.0043 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.198 -0.58 1.778</vector3>
                     <vector3 dictRef="g:coupling.g">-0.428 -0.207 0.635</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.4 -0.193 0.593</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">0.9087 -0.2801 -0.3095 0.2946 0.9556 3.0E-4 0.2957 -0.0915 0.9509</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0179 -0.0139 0.0318</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.401 -1.86 4.261</vector3>
                     <vector3 dictRef="g:coupling.g">-0.857 -0.664 1.52</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.801 -0.62 1.421</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">0.1806 -0.4728 0.8624 0.9379 -0.1811 -0.2958 0.2961 0.8623 0.4108</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.001 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.226 -0.138 0.364</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.049 0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.046 0.121</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">0.8979 -0.233 -0.3734 0.3219 -0.231 0.9182 0.3002 0.9446 0.1325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.005 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.282 -2.656 5.938</vector3>
                     <vector3 dictRef="g:coupling.g">-1.171 -0.948 2.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.095 -0.886 1.981</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">0.106 0.825 -0.5551 0.9205 -0.2926 -0.2591 0.3762 0.4835 0.7904</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0051 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.781 -0.679 1.46</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.242 0.521</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.227 0.487</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">0.977 -0.1421 -0.1589 0.187 0.929 0.3194 0.1022 -0.3418 0.9342</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0025 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.211 -1.331 3.541</vector3>
                     <vector3 dictRef="g:coupling.g">-0.789 -0.475 1.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.737 -0.444 1.181</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">0.92 -0.3285 -0.2136 -0.0824 -0.6951 0.7142 0.3831 0.6394 0.6666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 0.0 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.542 0.001 0.54</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 0.0 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 0.0 0.18</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">0.1251 -0.437 0.8907 0.933 -0.2536 -0.2555 0.3375 0.863 0.376</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.585 -0.532 1.117</vector3>
                     <vector3 dictRef="g:coupling.g">-0.209 -0.19 0.398</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.195 -0.177 0.372</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">0.9123 -0.3589 -0.1974 0.3277 0.9287 -0.1737 0.2457 0.0938 0.9648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.74 -0.526 1.267</vector3>
                     <vector3 dictRef="g:coupling.g">-0.264 -0.188 0.452</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.247 -0.176 0.422</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">0.929 -0.2954 -0.223 0.0568 0.7091 -0.7028 0.3657 0.6402 0.6755</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.388 -0.272 0.66</vector3>
                     <vector3 dictRef="g:coupling.g">-0.138 -0.097 0.236</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.129 -0.091 0.22</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">-0.4521 0.8118 0.3697 0.8872 0.3664 0.2804 -0.0922 -0.4548 0.8858</matrix>
                     <vector3 dictRef="g:coupling.au">-0.9984 -0.9883 1.9867</vector3>
                     <vector3 dictRef="g:coupling.mhz">-215.837 -213.657 429.494</vector3>
                     <vector3 dictRef="g:coupling.g">-77.016 -76.238 153.254</vector3>
                     <vector3 dictRef="g:coupling.ten">-71.996 -71.268 143.264</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">-0.1089 0.4775 0.8719 0.9938 0.034 0.1055 0.0207 0.878 -0.4782</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1388 -0.0652 0.204</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.353 -2.516 7.868</vector3>
                     <vector3 dictRef="g:coupling.g">-1.91 -0.898 2.808</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.786 -0.839 2.625</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">0.4415 0.8478 -0.2937 0.8949 -0.4398 0.0758 0.0648 0.2963 0.9529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0439 -0.03 0.0739</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.892 -4.024 9.916</vector3>
                     <vector3 dictRef="g:coupling.g">-2.103 -1.436 3.538</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.965 -1.342 3.308</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">-0.1806 -0.4374 0.881 0.955 0.1362 0.2634 -0.2352 0.8889 0.3931</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0114 -0.0035 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.53 -0.475 2.006</vector3>
                     <vector3 dictRef="g:coupling.g">-0.546 -0.17 0.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.51 -0.159 0.669</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">-0.1793 0.7112 0.6798 0.1365 0.7023 -0.6987 0.9743 0.0325 0.223</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0043 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.905 -0.581 1.487</vector3>
                     <vector3 dictRef="g:coupling.g">-0.323 -0.207 0.531</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.302 -0.194 0.496</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">0.1861 0.2587 0.9479 0.2301 0.9264 -0.298 0.9552 -0.2736 -0.1129</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0075 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.473 -1.002 2.475</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.358 0.883</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.491 -0.334 0.826</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">-0.0956 0.9411 -0.3244 0.2455 0.3381 0.9085 0.9647 0.0072 -0.2633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0026 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.466 -0.355 0.822</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.127 0.293</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.119 0.274</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">-0.4783 0.2754 0.8339 0.2384 0.9546 -0.1786 0.8452 -0.1134 0.5222</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.861 -0.726 1.587</vector3>
                     <vector3 dictRef="g:coupling.g">-0.307 -0.259 0.566</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.287 -0.242 0.529</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">-0.6171 0.6259 -0.4769 -0.1873 0.4718 0.8616 0.7642 0.621 -0.1739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.242 -0.142 0.385</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.051 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.047 0.128</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">-0.1531 0.9639 -0.2179 0.5833 0.2661 0.7674 0.7977 -0.0096 -0.603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0039 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.299 -2.087 5.386</vector3>
                     <vector3 dictRef="g:coupling.g">-1.177 -0.745 1.922</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.1 -0.696 1.797</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">0.3271 -0.5282 0.7836 0.6716 0.7133 0.2005 0.6648 -0.4607 -0.588</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0014 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.561 -0.192 0.753</vector3>
                     <vector3 dictRef="g:coupling.g">-0.2 -0.069 0.269</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.187 -0.064 0.251</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">-0.1952 0.9625 -0.1882 -0.4763 0.0747 0.8761 0.8573 0.2607 0.4439</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -5.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.531 -0.288 0.819</vector3>
                     <vector3 dictRef="g:coupling.g">-0.189 -0.103 0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.177 -0.096 0.273</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">0.1423 0.5117 0.8473 -0.6673 0.6818 -0.2997 0.7311 0.5228 -0.4384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.804 -0.669 1.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.287 -0.239 0.526</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.268 -0.223 0.491</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">0.2631 -0.089 0.9606 -0.5588 0.7977 0.227 0.7865 0.5965 -0.1602</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -7.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.533 -0.377 0.91</vector3>
                     <vector3 dictRef="g:coupling.g">-0.19 -0.134 0.325</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 -0.126 0.304</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">0.3943 0.1735 0.9024 0.7189 0.5534 -0.4206 -0.5724 0.8147 0.0935</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0142 -1.0E-4 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.907 -0.017 1.924</vector3>
                     <vector3 dictRef="g:coupling.g">-0.68 -0.006 0.687</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.636 -0.006 0.642</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">0.3933 0.7757 -0.4935 0.7049 -0.599 -0.3798 0.5903 0.1985 0.7824</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.0075 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.322 -1.004 2.326</vector3>
                     <vector3 dictRef="g:coupling.g">-0.472 -0.358 0.83</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.441 -0.335 0.776</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">0.8751 0.4104 -0.2566 -0.4707 0.8449 -0.2542 0.1125 0.3433 0.9325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0048 0.0144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.286 -0.64 1.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.459 -0.228 0.687</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.429 -0.213 0.642</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">0.2961 0.2676 0.9169 0.772 0.4981 -0.3948 -0.5624 0.8248 -0.0591</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 0.0037 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.262 0.495 0.767</vector3>
                     <vector3 dictRef="g:coupling.g">-0.45 0.177 0.274</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.421 0.165 0.256</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">0.1892 0.4307 0.8824 0.048 0.8935 -0.4464 0.9808 -0.1269 -0.1484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.801 -0.007 0.808</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.003 0.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.002 0.27</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">0.3231 0.2411 0.9151 0.8253 0.4015 -0.3972 -0.4632 0.8836 -0.0692</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 0.0031 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.154 0.411 0.743</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 0.147 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 0.137 0.248</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">0.01 0.408 0.9129 0.9654 0.2341 -0.1152 -0.2607 0.8825 -0.3916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -3.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.577 -0.184 1.761</vector3>
                     <vector3 dictRef="g:coupling.g">-0.563 -0.066 0.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.526 -0.061 0.587</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">0.8189 0.4133 -0.3983 -0.4597 0.8877 -0.0239 0.3437 0.2027 0.917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0078 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.348 -1.052 2.4</vector3>
                     <vector3 dictRef="g:coupling.g">-0.481 -0.375 0.856</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.45 -0.351 0.8</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">0.2637 0.2994 0.917 0.8226 0.4266 -0.3759 -0.5037 0.8534 -0.1338</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.336 -0.114 0.45</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.041 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.038 0.15</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">0.316 0.3156 0.8947 0.8289 0.367 -0.4222 -0.4617 0.875 -0.1457</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.389 -0.238 0.627</vector3>
                     <vector3 dictRef="g:coupling.g">-0.139 -0.085 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.13 -0.079 0.209</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">0.8365 0.3606 -0.4126 0.3179 0.294 0.9014 -0.4464 0.8852 -0.1313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -4.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.821 -0.197 1.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.293 -0.07 0.363</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.274 -0.066 0.339</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">0.8058 0.2176 0.5507 -0.4761 -0.3149 0.8211 -0.3521 0.9238 0.1502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0114 -0.0094 0.0209</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.475 -2.038 4.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.883 -0.727 1.611</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.826 -0.68 1.506</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">-0.2489 0.9244 -0.2891 0.912 0.1231 -0.3913 0.3261 0.3611 0.8737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0795 -0.0784 0.158</vector3>
                     <vector3 dictRef="g:coupling.mhz">5.756 5.675 -11.431</vector3>
                     <vector3 dictRef="g:coupling.g">2.054 2.025 -4.079</vector3>
                     <vector3 dictRef="g:coupling.ten">1.92 1.893 -3.813</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">-0.5807 0.7957 -0.1718 -0.6509 -0.3271 0.6851 0.489 0.5097 0.7079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0034 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.52 -0.451 0.971</vector3>
                     <vector3 dictRef="g:coupling.g">-0.186 -0.161 0.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.173 -0.15 0.324</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">0.4818 0.687 -0.544 0.8763 -0.3752 0.3022 -0.0035 0.6222 0.7828</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.201 -0.124 0.325</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.044 0.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.041 0.109</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">-0.5241 -0.5839 0.6199 -0.6936 0.7151 0.0872 0.4942 0.3843 0.7798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.106 0.272</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.038 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.035 0.091</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">0.8787 -0.4722 -0.0697 0.3745 0.7726 -0.5126 0.2959 0.4244 0.8558</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.063 0.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.023 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.021 0.048</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">0.4447 0.6662 -0.5986 0.8892 -0.2482 0.3844 -0.1075 0.7033 0.7028</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.344 -0.255 0.599</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.091 0.214</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.085 0.2</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">-0.5736 0.8191 -0.001 0.6389 0.4466 -0.6264 0.5127 0.36 0.7795</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.071 -0.053 0.124</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.019 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.018 0.041</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">0.078 0.9408 -0.3299 0.7919 -0.2595 -0.5528 0.6057 0.2182 0.7652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.825 -0.632 1.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.294 -0.225 0.52</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.275 -0.211 0.486</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">0.4575 0.6499 -0.607 0.7934 -0.6065 -0.0514 0.4015 0.458 0.7931</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.031 0.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.011 0.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.01 0.035</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">0.6959 0.4915 -0.5235 0.7061 -0.6012 0.3741 0.1308 0.63 0.7655</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.152 -0.135 0.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.048 0.103</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.045 0.096</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">0.0798 0.9288 -0.3619 0.8092 -0.2724 -0.5206 0.5821 0.2513 0.7733</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.196 0.417</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.07 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.065 0.139</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">0.324 0.7525 -0.5734 0.8556 -0.4917 -0.1618 0.4037 0.4382 0.8031</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.126 -0.111 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.04 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.037 0.079</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">0.6616 0.7257 -0.1888 0.6773 -0.4701 0.566 -0.3219 0.5023 0.8025</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0011 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.252 -0.148 0.401</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.053 0.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.049 0.134</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">0.7598 0.649 -0.039 0.4254 -0.4508 0.7847 -0.4917 0.6128 0.6186</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.127 0.292</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.045 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.042 0.097</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">-0.1716 0.9371 -0.3041 0.8742 0.2871 0.3915 -0.4542 0.1986 0.8685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.167 -0.129 0.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.046 0.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.043 0.099</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">0.6752 0.7169 0.1733 0.3733 -0.5348 0.758 0.6362 -0.4472 -0.6288</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.072 0.172</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.026 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.024 0.057</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">0.6635 0.6305 -0.4027 0.6332 -0.1867 0.7511 -0.3984 0.7534 0.5231</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.628 -0.421 1.05</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 -0.15 0.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.21 -0.14 0.35</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">0.1175 0.9895 -0.084 0.8046 -0.0453 0.592 -0.582 0.1371 0.8015</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.093 -0.082 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 -0.029 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.027 0.058</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">-0.4868 0.8507 -0.1981 0.8072 0.5248 0.2702 -0.3338 0.0283 0.9422</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.694 -0.618 1.312</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.22 0.468</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.231 -0.206 0.438</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">-0.0782 0.8926 -0.444 0.793 0.3256 0.5149 -0.6041 0.3119 0.7333</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.082 -0.066 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.023 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.022 0.049</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">0.6863 0.7058 0.1757 0.2914 -0.4881 0.8227 0.6664 -0.5134 -0.5407</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.281 -0.247 0.528</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.088 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.082 0.176</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">0.1593 0.9809 0.112 0.8088 -0.1947 0.5549 -0.566 -0.0022 0.8244</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.272 -0.254 0.526</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.091 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.085 0.175</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">0.2826 0.9592 -0.0093 0.6286 -0.1779 0.7571 0.7246 -0.2198 -0.6532</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.192 0.394</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.068 0.141</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.064 0.131</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">0.8829 -0.1871 0.4307 0.1275 0.9782 0.1637 -0.452 -0.0896 0.8875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -5.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.245 0.039 -0.285</vector3>
                     <vector3 dictRef="g:coupling.g">0.088 0.014 -0.102</vector3>
                     <vector3 dictRef="g:coupling.ten">0.082 0.013 -0.095</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">PT243399.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan 22 03:28:11 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">-1.07387146e+00 -8.20086777e-01 -1.91098314e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.7295 -2.0845 -4.8572</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.9488</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-186.9369 -200.3111 -201.0984</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">0.1947 2.7276 17.5310</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">9.1785 -4.1956 -4.9829 0.1947 2.7276 17.5310</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">80.3607 -25.0441 13.3771 -84.4498 12.6630 6.3721 30.5275 -17.3119 -60.5979 32.4574</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-8671.0437 -6209.3220 -9721.9175 -194.2143 -799.0348 -116.9618 -1803.7530 -281.3003 -1398.4880 -2524.5967 -2951.4411 -2442.8806 -479.4773 -52.4914 244.1105</array>
                  </list>
               </property>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:hfenergy" units="nonsi:hartree">-2314.5117054</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2">0.759327</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2-1">0.</scalar>
                  <scalar dataType="xsd:string" dictRef="x:S2A">0.750066</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsd" units="nonsi:unknown">7.466E-9</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:rmsf" units="nonsi:unknown">2.647E-6</scalar>
                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">6.8240154,-3.1193436,-3.7046718,0.1447538,2.0279,13.0338548</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C37H31N1O2P2)]</scalar>
                  <array dataType="xsd:double"
                         dictRef="cc:dipole"
                         size="3"
                         units="nonsi:debye">-1.0685992 -0.8060698 -1.8637837</array>
               </module>
            </module>
            <molecule formalCharge="1" id="mol9999" spinMultiplicity="2">
               <atomArray>
                  <atom elementType="C"
                        id="a1"
                        x3="2.64720172"
                        y3="-0.81326943"
                        z3="-1.50152745">
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.0" size="3">0.000001721 0.000002097 -0.000003294</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.1" size="3">-0.000000400 0.000002501 0.000001980</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.2" size="3">0.000000064 0.000001990 0.000001914</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.3" size="3">0.000003021 0.000003069 0.000002635</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.4" size="3">0.000002019 0.000001377 0.000000672</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.5" size="3">0.000000378 0.000001729 0.000003825</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.6" size="3">0.000000163 0.000000599 0.000003342</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.7" size="3">0.000001574 0.000001983 0.000004001</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.8" size="3">0.000002767 0.000002952 0.000003019</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.9" size="3">0.000000191 0.000001919 0.000004954</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.10" size="3">0.000001709 0.000002887 0.000005047</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.11" size="3">0.000004597 0.000004600 -0.000001380</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.12" size="3">0.000002305 -0.000000380 -0.000001932</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.13" size="3">0.000005101 0.000001393 -0.000000637</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.14" size="3">0.000003134 0.000001358 -0.000002859</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.15" size="3">0.000001863 0.000000287 -0.000001885</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.16" size="3">0.000003848 0.000001984 -0.000002597</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.17" size="3">0.000003277 0.000003263 0.000000384</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.18" size="3">0.000004202 0.000002699 -0.000003244</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.19" size="3">0.000003612 0.000001212 -0.000003832</array>
                     </property>
                     <property dictRef="cc:force">
                        <array dataType="xsd:double" id="a1.20" size="3">0.000005053 0.000003295 -0.000001579</array>
                     </property>
                     <property dictRef="cc:force">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="3.395261"
                        y3="-0.140577"
                        z3="2.832902">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a57"
                        x3="3.674817"
                        y3="2.288492"
                        z3="5.209019">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="2.199274"
                        y3="3.816964"
                        z3="5.610558">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="4.960397"
                        y3="0.661092"
                        z3="4.601669">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a60"
                        x3="4.359024"
                        y3="2.640027"
                        z3="5.984829">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a61"
                        x3="-0.858252"
                        y3="0.7842"
                        z3="2.511385">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a62"
                        x3="-1.79223"
                        y3="1.735793"
                        z3="2.089659">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a63"
                        x3="-1.25517"
                        y3="-0.259745"
                        z3="3.360162">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a64"
                        x3="-3.120198"
                        y3="1.636789"
                        z3="2.506375">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a65"
                        x3="-1.487107"
                        y3="2.54852"
                        z3="1.427272">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a66"
                        x3="-2.580062"
                        y3="-0.351339"
                        z3="3.775237">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a67"
                        x3="-0.528286"
                        y3="-1.008509"
                        z3="3.686142">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="C"
                        id="a68"
                        x3="-3.513649"
                        y3="0.594682"
                        z3="3.344113">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a69"
                        x3="-3.849375"
                        y3="2.376897"
                        z3="2.169851">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a70"
                        x3="-2.889167"
                        y3="-1.166283"
                        z3="4.433276">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a71"
                        x3="-4.554489"
                        y3="0.517963"
                        z3="3.666818">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="O"
                        id="a72"
                        x3="0.911174"
                        y3="2.010871"
                        z3="0.838165">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a73"
                        x3="0.614586"
                        y3="1.675598"
                        z3="-0.035946">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray>
                  <bond atomRefs2="a1 a3" order="S"/>
                  <bond atomRefs2="a1 a23" order="S"/>
                  <bond atomRefs2="a1 a2" order="S"/>
                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a5" order="S"/>
                  <bond atomRefs2="a3 a7" order="S"/>
                  <bond atomRefs2="a3 a6" order="S"/>
                  <bond atomRefs2="a4 a9" order="S"/>
                  <bond atomRefs2="a4 a8" order="S"/>
                  <bond atomRefs2="a6 a10" order="S"/>
                  <bond atomRefs2="a6 a8" order="S"/>
                  <bond atomRefs2="a8 a11" order="S"/>
                  <bond atomRefs2="a12 a13" order="S"/>
                  <bond atomRefs2="a12 a14" order="S"/>
                  <bond atomRefs2="a12 a23" order="S"/>
                  <bond atomRefs2="a13 a16" order="S"/>
                  <bond atomRefs2="a13 a15" order="S"/>
                  <bond atomRefs2="a14 a18" order="S"/>
                  <bond atomRefs2="a14 a17" order="S"/>
                  <bond atomRefs2="a15 a19" order="S"/>
                  <bond atomRefs2="a15 a20" order="S"/>
                  <bond atomRefs2="a17 a21" order="S"/>
                  <bond atomRefs2="a17 a19" order="S"/>
                  <bond atomRefs2="a19 a22" order="S"/>
                  <bond atomRefs2="a23 a24" 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 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 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 a46" order="S"/>
                  <bond atomRefs2="a42 a44" order="S"/>
                  <bond atomRefs2="a44 a47" order="S"/>
                  <bond atomRefs2="a48 a50" order="S"/>
                  <bond atomRefs2="a48 a72" order="S"/>
                  <bond atomRefs2="a48 a49" order="S"/>
                  <bond atomRefs2="a48 a61" order="S"/>
                  <bond atomRefs2="a50 a52" order="S"/>
                  <bond atomRefs2="a50 a51" 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 a57" order="S"/>
                  <bond atomRefs2="a53 a58" 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 a64" order="S"/>
                  <bond atomRefs2="a62 a65" order="S"/>
                  <bond atomRefs2="a63 a67" order="S"/>
                  <bond atomRefs2="a63 a66" 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"/>
                  <bond atomRefs2="a72 a73" 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/C25H20NP.C12H11O2P/c1-5-13-21(14-6-1)25(22-15-7-2-8-16-22)26-27(23-17-9-3-10-18-23)24-19-11-4-12-20-24;13-15(14,11-7-3-1-4-8-11)12-9-5-2-6-10-12/h1-20H;1-10,13H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:33,44,8,19,29,31,40,42,4,6,15,17,27,28,38,39,2,3,13,14,26,37,1,12,25,24,23;57,68,53,55,64,66,51,52,62,63,50,61,72,49,48/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:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,22.3,23.3,24.3,25.3,26.2;1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.1,15.4/rA:73nC3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHPN2C3C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHP4O1C3C3C3C3HC3HC3HHHC3C3C3C3HC3HC3HHHOH/rB:s1;s1;s2;s2;s3;s3;s4s6;s4;s6;s8;;s12;s12;s13;s13;s14;s14;s15s17;s15;s17;s19;s1s12;s23;s24;s25;s26;s26;s27;s27;s28;s28;s29s31;s29;s31;s33;s25;s37;s37;s38;s38;s39;s39;s40s42;s40;s42;s44;;s48;s48;s50;s50;s51;s51;s52;s52;s53s55;s53;s55;s57;s48;s61;s61;s62;s62;s63;s63;s64s66;s64;s66;s68;s48;s72;/rC:2.6472,-.8133,-1.5015;3.4145,-1.8016,-2.1418;3.2543,.374,-1.0607;4.7721,-1.588,-2.3604;2.9522,-2.7315,-2.4799;4.61,.577,-1.2903;2.6796,1.1393,-.5411;5.3697,-.4007,-1.9375;5.3641,-2.3538,-2.8652;5.0783,1.5052,-.9573;6.4353,-.2354,-2.1106;.3034,-2.3029,-2.4699;-.0434,-3.6113,-2.1186;.1386,-1.8482,-3.7868;-.5626,-4.4678,-3.0883;.0803,-3.9581,-1.0903;-.384,-2.7112,-4.7454;.4115,-.8261,-4.0608;-.736,-4.0168,-4.3959;-.838,-5.4889,-2.817;-.5172,-2.3621,-5.7715;-1.1488,-4.6884,-5.152;.9229,-1.1679,-1.2008;.0542,.2582,-1.2169;-1.2468,.3227,-1.2504;-2.1122,-.8659,-1.0485;-3.0911,-1.2049,-1.9921;-1.9126,-1.6767,.0775;-3.8404,-2.3653,-1.8214;-3.2442,-.5739,-2.8701;-2.6924,-2.8152,.2602;-1.1555,-1.4081,.8175;-3.6474,-3.1659,-.6935;-4.5832,-2.6447,-2.5711;-2.5469,-3.4325,1.149;-4.2479,-4.0682,-.5578;-1.8643,1.6427,-1.469;-3.1953,1.8843,-1.0896;-1.1029,2.6885,-2.0205;-3.7473,3.1515,-1.2485;-3.7908,1.0879,-.6408;-1.661,3.9503,-2.1817;-.0741,2.4981,-2.3328;-2.9827,4.1837,-1.7929;-4.7784,3.3358,-.9403;-1.0669,4.7565,-2.6165;-3.419,5.1773,-1.9178;.8478,.8071,1.9217;1.2776,-.5301,1.364;1.9288,1.393,3.2338;1.5861,2.5041,4.0146;3.1414,.7283,3.4445;2.4629,2.9505,5.0003;.6346,3.0195,3.857;4.0135,1.1791,4.4343;3.3953,-.1406,2.8329;3.6748,2.2885,5.209;2.1993,3.817,5.6106;4.9604,.6611,4.6017;4.359,2.64,5.9848;-.8583,.7842,2.5114;-1.7922,1.7358,2.0897;-1.2552,-.2597,3.3602;-3.1202,1.6368,2.5064;-1.4871,2.5485,1.4273;-2.5801,-.3513,3.7752;-.5283,-1.0085,3.6861;-3.5136,.5947,3.3441;-3.8494,2.3769,2.1699;-2.8892,-1.1663,4.4333;-4.5545,.518,3.6668;.9112,2.0109,.8382;.6146,1.6756,-.0359;</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/Gaussian/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "backtosalt_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="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">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 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="78">2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 24 25 73 26 37 27 28 29 30 31 32 33 34 33 35 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="78">1.4055 1.4044 1.7859 1.3916 1.0922 1.3899 1.0891 1.3949 1.0917 1.397 1.0917 1.0922 1.3985 1.4029 1.8118 1.394 1.0922 1.3916 1.0928 1.3941 1.0918 1.3967 1.092 1.0923 1.6698 1.3031 1.9282 1.484 1.4736 1.4013 1.4018 1.3918 1.0921 1.392 1.0923 1.3965 1.0918 1.3945 1.0918 1.0922 1.4049 1.4063 1.3914 1.091 1.3891 1.0919 1.3952 1.0918 1.3973 1.0917 1.0924 1.5112 1.7982 1.8052 1.6209 1.4006 1.3988 1.3926 1.0935 1.3941 1.0924 1.3967 1.0921 1.3949 1.0922 1.0925 1.3985 1.4028 1.3953 1.092 1.3914 1.0933 1.3938 1.0921 1.3973 1.0921 1.0924 0.9821</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="78">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="125">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="125">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 23 23 25 24 24 26 25 25 27 26 26 29 26 26 31 27 27 33 28 28 33 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 48 48 51 50 50 53 50 50 55 51 51 57 52 52 57 53 53 55 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="125">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 24 24 25 25 25 26 26 26 27 27 27 28 28 28 29 29 29 31 31 31 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 50 50 50 51 51 51 52 52 52 53 53 53 55 55 55 57 57 57 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="125">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 24 24 25 73 73 26 37 37 27 28 28 29 30 30 31 32 32 33 34 34 33 35 35 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 51 52 52 53 54 54 55 56 56 57 58 58 57 59 59 55 60 60 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="125">120.0934 117.6596 122.1639 119.7526 120.5734 119.6701 119.5536 121.0454 119.401 120.0615 119.6058 120.3327 120.3123 119.4853 120.202 120.2113 119.9143 119.8742 120.6589 119.6661 119.6472 119.5042 120.3648 120.1274 119.3193 120.6057 120.0743 119.9993 119.7215 120.2779 120.1346 119.6546 120.2108 120.3817 119.8268 119.7915 109.6654 109.3338 110.5081 124.1897 118.0788 105.6347 122.6197 117.8119 119.554 120.6313 119.3101 120.0251 119.6846 119.9689 120.3257 119.9162 120.0391 120.0393 120.1776 119.6987 120.1232 119.9747 119.6418 120.3823 120.1809 119.8638 119.9552 120.7269 119.8327 119.4036 120.1098 120.1797 119.6833 120.2339 119.5158 120.2458 120.0609 119.7463 120.1919 119.9636 119.8908 120.145 120.2257 119.9088 119.8654 112.7451 112.2168 113.5358 109.5056 102.8449 105.35 121.2121 118.4343 120.3417 119.6545 120.4238 119.9213 119.7075 119.6773 120.6151 120.0126 119.8574 120.1298 119.9731 119.8544 120.1725 120.3099 119.8064 119.8835 121.6037 118.3257 119.9927 119.8198 120.183 119.9939 119.9282 120.1305 119.937 120.0809 119.6915 120.2271 119.973 119.8924 120.1337 120.2025 119.9359 119.8615 109.2491 152.1159</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="186">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="186">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 1 12 12 23 23 73 73 23 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 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 49 49 61 61 72 72 49 49 50 50 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 48 48 63 63 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="186">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 23 23 24 24 24 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 29 29 29 29 31 31 31 31 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 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 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="186">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 24 24 24 24 25 25 25 25 73 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 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 50 50 50 50 50 50 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 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="186">4 5 4 5 6 7 6 7 12 24 12 24 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 24 1 24 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 73 25 73 26 37 26 37 72 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 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 51 52 51 52 51 52 62 63 62 63 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 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="186">-1.255 179.4626 -178.012 2.7056 1.52 -178.4795 178.1267 -1.8728 -29.0494 -150.3589 154.2653 32.9558 0.4105 -179.5043 179.6994 -0.2154 -0.9457 179.3075 179.0538 -0.693 0.1649 -179.9809 -179.9209 -0.0668 0.1058 -179.7484 179.8508 -0.0034 -0.2488 -179.5637 177.8233 -1.4915 0.4195 -179.8868 -177.653 2.0407 111.5781 -127.8219 -70.33 50.2699 -0.1746 -179.7708 179.1419 -0.4543 -0.1672 179.8309 -179.8625 0.1356 0.4266 -179.6205 -179.9796 -0.0267 -0.2538 179.7933 179.7481 -0.2048 168.1159 -54.8567 47.3182 -175.6544 10.5895 -170.7988 -130.763 47.8487 -45.3094 98.8515 -126.2128 51.6822 55.1988 -126.9062 -158.8452 18.9359 19.8106 -162.4083 176.3734 -1.9727 -1.5067 -179.8527 -178.2261 2.6141 -0.318 -179.4779 2.0287 -178.2523 -179.6313 0.0877 1.6227 -178.7675 -179.2174 0.3924 -0.7303 179.1557 179.5518 -0.5622 -1.1069 179.0073 179.2862 -0.5997 177.2002 -0.8994 -0.5904 -178.69 -177.477 3.2963 0.3337 -178.8931 0.4032 -179.2488 178.5123 -1.1397 0.1101 -179.601 179.3312 -0.38 0.045 179.9147 179.6954 -0.4349 -0.3024 179.8279 179.4081 -0.4617 -170.0635 11.1882 -44.3691 136.8827 67.2732 -111.4751 -127.7404 49.047 106.2625 -76.9501 -3.7247 173.0626 38.6161 160.7469 -84.5617 -178.3983 1.8128 0.3263 -179.4626 178.5325 -1.5772 -0.2271 179.6633 -0.2009 179.96 179.589 -0.2501 0.0026 179.9208 -179.8867 0.0315 -0.0221 -179.8489 179.8166 -0.0102 0.122 179.9487 -179.7959 0.0308 176.1973 -3.1369 -0.5374 -179.8716 -176.4698 2.7716 0.371 179.6124 0.2047 -179.5526 179.5402 -0.2171 0.1287 179.7902 -179.1141 0.5474 0.2959 -179.8408 -179.9482 -0.0849 -0.463 179.6736 179.8763 0.0129 -5.8176</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="186">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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">0.00130 0.00147 0.00310 0.00447 0.00701 0.00804 0.00947 0.01116 0.01258 0.01317 0.01356 0.01395 0.01503 0.01613 0.01693 0.01781 0.01788 0.01795 0.01807 0.01833 0.01834 0.01848 0.01853 0.01866 0.01868 0.01878 0.01905 0.02010 0.02164 0.02182 0.02249 0.02276 0.02374 0.02426 0.02462 0.02487 0.02518 0.02526 0.02534 0.02554 0.02638 0.02660 0.02670 0.02687 0.02703 0.02721 0.02792 0.02839 0.02850 0.02866 0.02873 0.02899 0.02937 0.02957 0.02992 0.03001 0.03012 0.03015 0.03021 0.03032 0.03034 0.03041 0.03055 0.03070 0.03125 0.03173 0.04073 0.05716 0.07415 0.08094 0.09518 0.10744 0.10806 0.10816 0.10818 0.10842 0.10889 0.11162 0.11297 0.11361 0.11367 0.11412 0.11434 0.11505 0.11701 0.11832 0.11843 0.11847 0.11905 0.11973 0.12121 0.12170 0.12180 0.12183 0.12231 0.12237 0.12503 0.12540 0.12640 0.12644 0.12684 0.12792 0.12871 0.13433 0.13886 0.15401 0.15896 0.16644 0.17221 0.17560 0.17637 0.17855 0.18473 0.18548 0.18628 0.18986 0.19099 0.19176 0.19213 0.19236 0.19292 0.19305 0.19335 0.19365 0.19371 0.19416 0.19607 0.19930 0.20241 0.20794 0.21544 0.22809 0.24524 0.25338 0.25633 0.27211 0.28166 0.28953 0.28973 0.28989 0.29324 0.29380 0.29947 0.32524 0.32980 0.35675 0.35948 0.36237 0.36291 0.36330 0.36460 0.36465 0.36472 0.36513 0.36522 0.36527 0.36541 0.36550 0.36565 0.36574 0.36619 0.36623 0.36631 0.36633 0.36674 0.36693 0.36712 0.36725 0.36727 0.36748 0.36764 0.36773 0.36817 0.36870 0.37116 0.37877 0.38247 0.42072 0.42689 0.42852 0.42969 0.42994 0.43285 0.43308 0.43383 0.43400 0.43460 0.43578 0.44302 0.46026 0.47765 0.48375 0.48476 0.48646 0.48825 0.48856 0.48877 0.48970 0.49004 0.49077 0.49089 0.49185 0.51024 0.51939 0.52681 0.52700 0.52732 0.52773 0.52868 0.53358 0.55623 0.69924 0.94573</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 68.90 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00025334 0.00000002</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000001 0.00000000</array>
                     </list>
                  </module>
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                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
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                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
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                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-3.199405e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="78">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="78">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 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="78">2 3 23 4 5 6 7 8 9 8 10 11 13 14 23 15 16 17 18 19 20 19 21 22 24 25 73 26 37 27 28 29 30 31 32 33 34 33 35 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="78">1.4055 1.4044 1.7859 1.3916 1.0922 1.3899 1.0891 1.3949 1.0917 1.397 1.0917 1.0922 1.3985 1.4029 1.8118 1.394 1.0922 1.3916 1.0928 1.3941 1.0918 1.3967 1.092 1.0923 1.6698 1.3031 1.9282 1.484 1.4736 1.4013 1.4018 1.3918 1.0921 1.392 1.0923 1.3965 1.0918 1.3945 1.0918 1.0922 1.4049 1.4063 1.3914 1.091 1.3891 1.0919 1.3952 1.0918 1.3973 1.0917 1.0924 1.5112 1.7982 1.8052 1.6209 1.4006 1.3988 1.3926 1.0935 1.3941 1.0924 1.3967 1.0921 1.3949 1.0922 1.0925 1.3985 1.4028 1.3953 1.092 1.3914 1.0933 1.3938 1.0921 1.3973 1.0921 1.0924 0.9821</array>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="125">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</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="125">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="185">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="185">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 1 12 12 23 23 73 73 23 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 27 27 34 34 28 28 35 35 25 25 39 39 25 25 38 38 37 37 41 41 37 37 43 43 38 38 45 45 39 39 46 46 49 49 61 61 72 72 49 49 50 50 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 48 48 63 63 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="185">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 23 23 24 24 24 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 29 29 29 29 31 31 31 31 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 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 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="185">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 24 24 24 24 25 25 25 25 73 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 33 33 33 33 33 33 33 33 38 38 38 38 39 39 39 39 40 40 40 40 42 42 42 42 44 44 44 44 44 44 44 44 50 50 50 50 50 50 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 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="185">4 5 4 5 6 7 6 7 12 24 12 24 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 24 1 24 19 20 19 20 19 21 19 21 17 22 17 22 15 22 15 22 25 73 25 73 26 37 26 37 72 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 31 36 31 36 29 36 29 36 40 41 40 41 42 43 42 43 44 45 44 45 44 46 44 46 42 47 42 47 40 47 40 47 51 52 51 52 51 52 62 63 62 63 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 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="185">-1.255 179.4626 -178.012 2.7056 1.52 -178.4795 178.1267 -1.8728 -29.0494 -150.3589 154.2653 32.9558 0.4105 -179.5043 179.6994 -0.2154 -0.9457 179.3075 179.0538 -0.693 0.1649 -179.9809 -179.9209 -0.0668 0.1058 -179.7484 179.8508 -0.0034 -0.2488 -179.5637 177.8233 -1.4915 0.4195 -179.8868 -177.653 2.0407 111.5781 -127.8219 -70.33 50.2699 -0.1746 -179.7708 179.1419 -0.4543 -0.1672 179.8309 -179.8625 0.1356 0.4266 -179.6205 -179.9796 -0.0267 -0.2538 179.7933 179.7481 -0.2048 168.1159 -54.8567 47.3182 -175.6544 10.5895 -170.7988 -130.763 47.8487 -45.3094 98.8515 -126.2128 51.6822 55.1988 -126.9062 -158.8452 18.9359 19.8106 -162.4083 176.3734 -1.9727 -1.5067 -179.8527 -178.2261 2.6141 -0.318 -179.4779 2.0287 -178.2523 -179.6313 0.0877 1.6227 -178.7675 -179.2174 0.3924 -0.7303 179.1557 179.5518 -0.5622 -1.1069 179.0073 179.2862 -0.5997 177.2002 -0.8994 -0.5904 -178.69 -177.477 3.2963 0.3337 -178.8931 0.4032 -179.2488 178.5123 -1.1397 0.1101 -179.601 179.3312 -0.38 0.045 179.9147 179.6954 -0.4349 -0.3024 179.8279 179.4081 -0.4617 -170.0635 11.1882 -44.3691 136.8827 67.2732 -111.4751 -127.7404 49.047 106.2625 -76.9501 -3.7247 173.0626 38.6161 160.7469 -84.5617 -178.3983 1.8128 0.3263 -179.4626 178.5325 -1.5772 -0.2271 179.6633 -0.2009 179.96 179.589 -0.2501 0.0026 179.9208 -179.8867 0.0315 -0.0221 -179.8489 179.8166 -0.0102 0.122 179.9487 -179.7959 0.0308 176.1973 -3.1369 -0.5374 -179.8716 -176.4698 2.7716 0.371 179.6124 0.2047 -179.5526 179.5402 -0.2171 0.1287 179.7902 -179.1141 0.5474 0.2959 -179.8408 -179.9482 -0.0849 -0.463 179.6736 179.8763 0.0129</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="185">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0736990820</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">0.0955663 0.0746797 0.0572739</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=   770   769   769   770   770 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">-2314.51170537320</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2314.51170537</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">0.7593</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.294515780059e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.613111241380e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">6.143191875307e+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=  8589934592 LenX=  8588656133 LenY=  8588026491</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">0.7593</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">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=    8589934592 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= 5.47D+02 4.48D+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= 4.96D+01 1.19D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  2 Test12= 1.83D-13 1.00D-09 XBig12= 1.40D+00 1.50D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  3 Test12= 1.83D-13 1.00D-09 XBig12= 2.73D-02 1.44D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  4 Test12= 1.83D-13 1.00D-09 XBig12= 3.20D-04 1.76D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">219 vectors produced by pass  5 Test12= 1.83D-13 1.00D-09 XBig12= 3.86D-06 1.45D-04.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">218 vectors produced by pass  6 Test12= 1.83D-13 1.00D-09 XBig12= 3.96D-08 1.26D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">134 vectors produced by pass  7 Test12= 1.83D-13 1.00D-09 XBig12= 3.63D-10 8.66D-07.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">25 vectors produced by pass  8 Test12= 1.83D-13 1.00D-09 XBig12= 3.57D-12 9.82D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  9 Test12= 1.83D-13 1.00D-09 XBig12= 3.94D-14 9.50D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass 10 Test12= 1.83D-13 1.00D-09 XBig12= 8.42D-16 1.31D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">2 vectors produced by pass 11 Test12= 1.83D-13 1.00D-09 XBig12= 4.35D-16 1.10D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 2.49D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  1703 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      620.15 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">717.624 1.578 643.655 16.819 22.896 499.168</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">542.703 3.702 535.555 11.585 -3.453 425.236</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">0.01615 0.01404 0.01128 -0.01010 -0.00097 -0.00949 -0.00092 0.01477 0.00065 0.00055 -0.00120 0.03712 0.00569 0.02334 -0.00036 0.00001 0.00745 0.00007 -0.00030 -0.00008 0.00062 0.00003 0.63340 0.00011 0.00933 0.00118 0.00251 0.00236 0.00088 -0.00007 -0.00075 0.00095 0.00071 0.00007 -0.00001 -0.00007 0.00192 0.00336 0.00413 -0.00229 -0.00028 -0.00219 -0.00022 0.00338 0.00017 0.00010 -0.00025 0.00570 0.10128 0.00441 0.00078 -0.00024 0.00040 0.00003 0.00002 0.00001 -0.00004 0.00003 0.00000 0.00000 -0.00052 -0.00006 0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00003 -0.00000 -0.00000 -0.00000 -0.00084 -0.00001</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">18.15416 15.78875 12.68122 -11.35820 -4.33952 -10.66778 -4.12830 16.60755 2.91650 2.47553 -5.38236 41.72733 6.39837 26.23741 -0.40793 0.04682 8.37178 0.31465 -0.33997 -0.34184 2.76176 0.11614 1147.14701 0.03502 10.49085 1.32784 2.81749 2.65523 0.98833 -0.29147 -0.84202 4.26410 0.79442 0.29683 -0.02240 -0.31111 2.15579 3.77905 4.64780 -2.56929 -1.24467 -2.45866 -0.96607 3.79925 0.76775 0.44692 -1.11523 10.32117 -61.39472 4.95315 0.87409 -0.26500 0.44921 0.11594 0.01927 0.04173 -0.04290 0.11767 0.00348 0.01177 -0.58208 -0.06585 0.02226 -0.00679 -0.03087 -0.01401 -0.01247 0.03384 -0.00003 -0.00105 -0.00837 0.50714 -0.03456</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">6.47785 5.63382 4.52497 -4.05289 -1.54845 -3.80653 -1.47308 5.92599 1.04068 0.88333 -1.92056 14.88935 2.28310 9.36216 -0.14556 0.01671 2.98726 0.11227 -0.12131 -0.12198 0.98546 0.04144 409.33058 0.01249 3.74340 0.47381 1.00535 0.94745 0.35266 -0.10400 -0.30045 1.52154 0.28347 0.10592 -0.00799 -0.11101 0.76924 1.34846 1.65845 -0.91679 -0.44413 -0.87731 -0.34472 1.35567 0.27395 0.15947 -0.39794 3.68285 -21.90716 1.76741 0.31190 -0.09456 0.16029 0.04137 0.00687 0.01489 -0.01531 0.04199 0.00124 0.00420 -0.20770 -0.02350 0.00794 -0.00242 -0.01101 -0.00500 -0.00445 0.01207 -0.00001 -0.00038 -0.00299 0.18096 -0.01233</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="73">6.05558 5.26656 4.23000 -3.78869 -1.44751 -3.55839 -1.37705 5.53968 0.97284 0.82575 -1.79536 13.91874 2.13427 8.75186 -0.13607 0.01562 2.79253 0.10495 -0.11340 -0.11403 0.92122 0.03874 382.64705 0.01168 3.49937 0.44292 0.93981 0.88569 0.32967 -0.09722 -0.28087 1.42235 0.26499 0.09901 -0.00747 -0.10378 0.71910 1.26056 1.55034 -0.85702 -0.41518 -0.82012 -0.32224 1.26729 0.25609 0.14908 -0.37200 3.44277 -20.47908 1.65219 0.29156 -0.08840 0.14984 0.03867 0.00643 0.01392 -0.01431 0.03925 0.00116 0.00393 -0.19416 -0.02196 0.00742 -0.00227 -0.01030 -0.00467 -0.00416 0.01129 -0.00001 -0.00035 -0.00279 0.16916 -0.01153</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">0.038737 -0.026067 -0.025238 0.022564 -0.001524 0.020553 -0.002239 -0.034799 0.002254 0.001926 0.007014 -0.022708 -0.007162 -0.013200 -0.000721 -0.004473 -0.002813 -0.003973 -0.002827 -0.000647 -0.001117 -0.000464 -0.965085 -0.065983 -0.032263 -0.002776 0.010219 0.016056 0.005506 0.001679 0.000949 0.004947 0.001387 0.000968 0.000887 0.000765 0.002421 0.000799 -0.008215 0.003182 0.001403 0.002378 -0.000097 -0.006280 0.000026 -0.000129 -0.000734 -0.006982 -0.053354 -0.001001 -0.001059 -0.000224 -0.000436 -0.000492 -0.000092 0.000250 -0.000133 -0.000255 0.000021 -0.000105 -0.001020 -0.000354 -0.000316 0.000105 -0.000523 0.000036 -0.000789 0.000092 0.000152 -0.000009 0.000216 -0.001849 -0.002730</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="73">-0.009269 -0.013491 -0.023240 0.007416 0.003245 0.005808 0.003334 -0.022872 -0.000736 -0.000461 -0.005228 -0.017382 0.006254 -0.013796 0.001605 0.009331 -0.001852 -0.001460 0.001216 0.001285 -0.001009 0.000187 -0.379625 0.125548 -0.030875 0.009563 -0.005538 -0.005763 -0.003379 -0.001324 0.000162 -0.006021 -0.000704 -0.000820 -0.000223 0.000150 0.009048 -0.007932 -0.003325 0.004129 -0.000265 0.004314 0.002059 -0.007157 0.000519 0.000768 0.001262 0.016341 -0.048562 -0.000933 0.000101 -0.000526 -0.000223 0.000240 -0.000313 -0.001319 -0.000154 0.000053 -0.000334 -0.000099 -0.000481 0.000107 -0.001088 -0.000279 0.000621 -0.000652 -0.001258 -0.000434 -0.000112 -0.000508 -0.000325 -0.000609 0.004388</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="73">-0.029468 0.039557 0.048478 -0.029979 -0.001721 -0.026361 -0.001095 0.057670 -0.001518 -0.001465 -0.001786 0.040090 0.000907 0.026997 -0.000884 -0.004859 0.004665 0.005434 0.001611 -0.000639 0.002126 0.000277 1.344710 -0.059565 0.063139 -0.006787 -0.004682 -0.010293 -0.002128 -0.000354 -0.001111 0.001074 -0.000683 -0.000148 -0.000664 -0.000915 -0.011470 0.007133 0.011540 -0.007311 -0.001138 -0.006692 -0.001962 0.013438 -0.000545 -0.000639 -0.000529 -0.009358 0.101916 0.001934 0.000958 0.000750 0.000659 0.000253 0.000405 0.001069 0.000287 0.000202 0.000313 0.000204 0.001501 0.000247 0.001404 0.000174 -0.000098 0.000617 0.002047 0.000343 -0.000040 0.000517 0.000109 0.002458 -0.001657</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">0.034360 -0.021174 -0.008415 0.006667 -0.000137 0.004496 0.000268 -0.010329 0.001332 -0.000168 0.001274 0.012183 0.004943 -0.000208 0.001010 0.004813 0.002834 -0.000090 0.002208 0.000905 0.000209 0.000469 0.128440 0.008728 -0.003216 -0.004486 0.000796 -0.006940 0.000135 -0.000382 0.002151 0.000227 -0.001682 0.000549 0.001516 0.001138 -0.007708 0.002184 -0.000993 -0.001977 -0.000311 -0.001918 -0.000849 0.001044 -0.000487 -0.000684 -0.001252 -0.010214 0.028093 0.002879 -0.000197 0.000396 0.000247 -0.000170 0.000305 0.000491 0.000089 0.000054 0.000165 0.000109 -0.001034 -0.001079 -0.000240 -0.000615 -0.000990 -0.000162 0.000025 -0.000291 -0.000528 -0.000003 -0.000180 0.000652 -0.000027</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="73">-0.059779 0.030417 0.029775 -0.012217 -0.001979 -0.008837 -0.001095 0.022794 -0.000470 -0.001041 -0.000871 0.025968 0.003417 0.013959 0.000352 0.001034 0.004786 0.001128 0.001821 0.000381 0.000869 0.000477 -0.241272 0.004315 0.008224 -0.000458 0.003643 -0.003413 -0.002254 0.002015 -0.000741 -0.006813 -0.003457 0.000773 -0.001317 -0.000378 -0.005785 0.011922 0.003088 -0.003488 -0.000471 -0.003371 0.000348 0.008825 -0.000030 0.000029 0.000537 -0.002499 0.067277 0.003617 0.000141 0.001231 0.000399 -0.000077 0.000527 0.001824 0.000412 0.000091 0.000518 0.000217 -0.000960 -0.000943 -0.001267 -0.000751 -0.000471 -0.000891 -0.001151 -0.000709 -0.000531 -0.000683 -0.000519 -0.002881 0.000791</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="73">0.005713 -0.048489 -0.032201 0.022449 0.003152 0.020529 0.002809 -0.049559 0.000405 0.000430 -0.002348 0.034078 0.007438 -0.004316 0.001590 0.001913 0.006442 -0.002953 0.001428 0.001041 0.000276 0.000742 -1.201539 -0.143681 0.032795 0.009490 -0.001056 -0.000061 0.000235 -0.000315 -0.000202 0.000558 0.003045 0.000322 -0.001030 -0.000205 -0.001104 0.004763 0.006627 -0.003312 -0.000536 -0.002725 -0.002232 0.005143 -0.000235 -0.000287 -0.000090 0.003962 0.074869 0.003894 0.001846 0.001007 0.000557 0.000857 0.000370 0.000766 0.000496 0.000390 0.000238 0.000242 0.001755 0.001192 0.000629 0.000486 0.001185 0.000217 0.000121 0.000414 0.000395 -0.000006 0.000158 -0.000127 0.002493</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">0.5248 -0.3544 0.7739 -0.0702 0.8881 0.4543 0.8483 0.2928 -0.4412</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0726 -0.0091 0.0817</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.745 -1.216 10.961</vector3>
                     <vector3 dictRef="g:coupling.g">-3.477 -0.434 3.911</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.251 -0.406 3.656</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">0.4472 0.8341 0.3228 0.8328 -0.2567 -0.4905 0.3263 -0.4882 0.8094</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0436 -0.0375 0.0811</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.852 -5.026 10.878</vector3>
                     <vector3 dictRef="g:coupling.g">-2.088 -1.794 3.882</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.952 -1.677 3.628</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">0.6461 -0.6154 -0.4515 0.6992 0.7144 0.0269 0.306 -0.3331 0.8919</matrix>
                     <vector3 dictRef="g:coupling.au">-0.038 -0.0327 0.0707</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.103 -4.387 9.49</vector3>
                     <vector3 dictRef="g:coupling.g">-1.821 -1.565 3.386</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.702 -1.463 3.165</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">0.206 -0.4178 0.8849 -0.1057 0.8895 0.4446 0.9728 0.1852 -0.1391</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0434 0.0178 0.0256</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.827 2.394 3.432</vector3>
                     <vector3 dictRef="g:coupling.g">-2.079 0.854 1.225</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.944 0.799 1.145</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">0.5349 -0.3159 0.7837 0.8297 0.3718 -0.4165 -0.1598 0.8729 0.4609</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0043 -6.0E-4 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.317 -0.316 2.633</vector3>
                     <vector3 dictRef="g:coupling.g">-0.827 -0.113 0.939</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.773 -0.105 0.878</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">0.1668 -0.4321 0.8863 -0.0262 0.8966 0.4421 0.9856 0.0969 -0.1383</matrix>
                     <vector3 dictRef="g:coupling.au">-0.038 0.0158 0.0222</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.104 2.12 2.984</vector3>
                     <vector3 dictRef="g:coupling.g">-1.821 0.757 1.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.702 0.707 0.995</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">0.6723 -0.3054 0.6743 0.7394 0.3201 -0.5923 -0.0349 0.8968 0.441</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0012 0.0047</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.845 -0.665 2.51</vector3>
                     <vector3 dictRef="g:coupling.g">-0.659 -0.237 0.896</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.616 -0.222 0.837</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">-0.0689 0.8949 0.4409 0.9769 0.1501 -0.1519 0.2021 -0.4202 0.8846</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0465 -0.0399 0.0864</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.239 -5.358 11.597</vector3>
                     <vector3 dictRef="g:coupling.g">-2.226 -1.912 4.138</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.081 -1.787 3.868</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">0.2627 -0.5501 0.7927 -0.2362 0.7599 0.6056 0.9355 0.3463 -0.0697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -8.0E-4 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.043 -0.441 1.484</vector3>
                     <vector3 dictRef="g:coupling.g">-0.372 -0.158 0.53</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.348 -0.147 0.495</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">0.2456 -0.2579 0.9344 0.1687 0.9606 0.2208 0.9546 -0.1034 -0.2794</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -4.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.991 -0.209 1.2</vector3>
                     <vector3 dictRef="g:coupling.g">-0.354 -0.075 0.428</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.331 -0.07 0.4</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">-0.0563 0.8963 0.4398 0.168 -0.4257 0.8891 0.9842 0.1239 -0.1266</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -8.0E-4 0.0073</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.447 -0.441 3.888</vector3>
                     <vector3 dictRef="g:coupling.g">-1.23 -0.157 1.387</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.15 -0.147 1.297</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">-0.0785 0.9144 -0.3972 0.9475 -0.0554 -0.3149 0.3099 0.4011 0.862</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0332 -0.0321 0.0653</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.459 -4.301 8.76</vector3>
                     <vector3 dictRef="g:coupling.g">-1.591 -1.535 3.126</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.487 -1.435 2.922</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">0.9593 -0.2367 -0.1542 -0.0094 -0.5723 0.82 0.2824 0.7852 0.5512</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0089 -0.0043 0.0133</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.198 -0.58 1.778</vector3>
                     <vector3 dictRef="g:coupling.g">-0.428 -0.207 0.635</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.4 -0.193 0.593</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">0.9087 -0.2801 -0.3095 0.2946 0.9556 3.0E-4 0.2957 -0.0915 0.9509</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0179 -0.0139 0.0318</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.401 -1.86 4.261</vector3>
                     <vector3 dictRef="g:coupling.g">-0.857 -0.664 1.52</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.801 -0.62 1.421</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">0.1806 -0.4728 0.8624 0.9379 -0.1812 -0.2957 0.2961 0.8623 0.4108</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0017 -0.001 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.226 -0.138 0.363</vector3>
                     <vector3 dictRef="g:coupling.g">-0.081 -0.049 0.13</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.075 -0.046 0.121</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">0.8979 -0.233 -0.3734 0.3219 -0.231 0.9182 0.3002 0.9446 0.1325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.005 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.282 -2.656 5.938</vector3>
                     <vector3 dictRef="g:coupling.g">-1.171 -0.948 2.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.095 -0.886 1.981</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">0.106 0.825 -0.5551 0.9205 -0.2926 -0.2591 0.3762 0.4835 0.7904</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0051 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.781 -0.679 1.46</vector3>
                     <vector3 dictRef="g:coupling.g">-0.279 -0.242 0.521</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.261 -0.227 0.487</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">0.977 -0.1421 -0.1589 0.187 0.929 0.3194 0.1022 -0.3418 0.9342</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0025 0.0066</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.211 -1.331 3.541</vector3>
                     <vector3 dictRef="g:coupling.g">-0.789 -0.475 1.264</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.737 -0.444 1.181</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">0.92 -0.3285 -0.2136 -0.0824 -0.6951 0.7142 0.3831 0.6394 0.6666</matrix>
                     <vector3 dictRef="g:coupling.au">-0.004 0.0 0.004</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.542 0.001 0.54</vector3>
                     <vector3 dictRef="g:coupling.g">-0.193 0.0 0.193</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.181 0.0 0.18</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">0.1251 -0.437 0.8907 0.933 -0.2536 -0.2555 0.3375 0.863 0.376</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0011 -0.001 0.0021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.585 -0.532 1.117</vector3>
                     <vector3 dictRef="g:coupling.g">-0.209 -0.19 0.398</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.195 -0.177 0.372</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">0.9123 -0.3589 -0.1974 0.3277 0.9287 -0.1737 0.2457 0.0938 0.9648</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.001 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.74 -0.526 1.267</vector3>
                     <vector3 dictRef="g:coupling.g">-0.264 -0.188 0.452</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.247 -0.176 0.422</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">0.929 -0.2954 -0.223 0.0568 0.7091 -0.7028 0.3657 0.6402 0.6755</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.388 -0.272 0.66</vector3>
                     <vector3 dictRef="g:coupling.g">-0.138 -0.097 0.236</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.129 -0.091 0.22</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">-0.4521 0.8117 0.3697 0.8872 0.3664 0.2805 -0.0922 -0.4548 0.8858</matrix>
                     <vector3 dictRef="g:coupling.au">-0.9984 -0.9883 1.9867</vector3>
                     <vector3 dictRef="g:coupling.mhz">-215.837 -213.657 429.494</vector3>
                     <vector3 dictRef="g:coupling.g">-77.016 -76.238 153.254</vector3>
                     <vector3 dictRef="g:coupling.ten">-71.996 -71.268 143.264</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">-0.1089 0.4775 0.8719 0.9938 0.034 0.1055 0.0207 0.878 -0.4783</matrix>
                     <vector3 dictRef="g:coupling.au">-0.1388 -0.0652 0.204</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.353 -2.516 7.869</vector3>
                     <vector3 dictRef="g:coupling.g">-1.91 -0.898 2.808</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.786 -0.839 2.625</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">0.4415 0.8478 -0.2937 0.8949 -0.4398 0.0758 0.0648 0.2963 0.9529</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0439 -0.03 0.0739</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.892 -4.024 9.916</vector3>
                     <vector3 dictRef="g:coupling.g">-2.102 -1.436 3.538</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.965 -1.342 3.308</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">-0.1806 -0.4374 0.881 0.955 0.1362 0.2634 -0.2352 0.8889 0.3931</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0114 -0.0035 0.0149</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.53 -0.475 2.006</vector3>
                     <vector3 dictRef="g:coupling.g">-0.546 -0.17 0.716</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.51 -0.159 0.669</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">-0.1793 0.7112 0.6798 0.1365 0.7023 -0.6987 0.9743 0.0325 0.223</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0067 -0.0043 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.905 -0.581 1.487</vector3>
                     <vector3 dictRef="g:coupling.g">-0.323 -0.207 0.531</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.302 -0.194 0.496</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">0.1861 0.2587 0.9479 0.2301 0.9264 -0.298 0.9552 -0.2736 -0.1129</matrix>
                     <vector3 dictRef="g:coupling.au">-0.011 -0.0075 0.0184</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.473 -1.002 2.475</vector3>
                     <vector3 dictRef="g:coupling.g">-0.526 -0.358 0.883</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.491 -0.334 0.826</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">-0.0956 0.9411 -0.3244 0.2455 0.3381 0.9085 0.9647 0.0072 -0.2633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.0026 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.466 -0.355 0.822</vector3>
                     <vector3 dictRef="g:coupling.g">-0.166 -0.127 0.293</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.155 -0.119 0.274</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">-0.4783 0.2754 0.8339 0.2384 0.9546 -0.1786 0.8452 -0.1134 0.5222</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0016 -0.0014 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.861 -0.726 1.587</vector3>
                     <vector3 dictRef="g:coupling.g">-0.307 -0.259 0.566</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.287 -0.242 0.529</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">-0.6171 0.6258 -0.477 -0.1874 0.4719 0.8615 0.7642 0.621 -0.1739</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0011 0.0029</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.242 -0.142 0.385</vector3>
                     <vector3 dictRef="g:coupling.g">-0.086 -0.051 0.137</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.081 -0.047 0.128</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">-0.1531 0.9639 -0.2179 0.5833 0.2661 0.7674 0.7977 -0.0096 -0.603</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0039 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.299 -2.087 5.386</vector3>
                     <vector3 dictRef="g:coupling.g">-1.177 -0.745 1.922</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.1 -0.696 1.797</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">0.3271 -0.5282 0.7836 0.6716 0.7133 0.2005 0.6648 -0.4607 -0.5881</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0042 -0.0014 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.561 -0.192 0.753</vector3>
                     <vector3 dictRef="g:coupling.g">-0.2 -0.069 0.269</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.187 -0.064 0.251</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">-0.1952 0.9625 -0.1882 -0.4763 0.0747 0.8761 0.8573 0.2607 0.4439</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -5.0E-4 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.531 -0.288 0.819</vector3>
                     <vector3 dictRef="g:coupling.g">-0.189 -0.103 0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.177 -0.096 0.273</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">0.1423 0.5117 0.8473 -0.6673 0.6818 -0.2997 0.7311 0.5228 -0.4384</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0013 0.0028</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.804 -0.669 1.473</vector3>
                     <vector3 dictRef="g:coupling.g">-0.287 -0.239 0.526</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.268 -0.223 0.491</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">0.2631 -0.089 0.9606 -0.5588 0.7977 0.2269 0.7865 0.5965 -0.1602</matrix>
                     <vector3 dictRef="g:coupling.au">-0.001 -7.0E-4 0.0017</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.533 -0.377 0.91</vector3>
                     <vector3 dictRef="g:coupling.g">-0.19 -0.134 0.325</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.178 -0.126 0.304</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">0.3943 0.1735 0.9024 0.7189 0.5534 -0.4206 -0.5724 0.8147 0.0935</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0142 -1.0E-4 0.0143</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.907 -0.017 1.924</vector3>
                     <vector3 dictRef="g:coupling.g">-0.68 -0.006 0.687</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.636 -0.006 0.642</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">0.3933 0.7757 -0.4935 0.7049 -0.599 -0.3798 0.5903 0.1985 0.7824</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0099 -0.0075 0.0173</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.322 -1.004 2.326</vector3>
                     <vector3 dictRef="g:coupling.g">-0.472 -0.358 0.83</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.441 -0.335 0.776</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">0.8751 0.4104 -0.2566 -0.4707 0.8449 -0.2542 0.1125 0.3433 0.9325</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0096 -0.0048 0.0144</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.286 -0.64 1.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.459 -0.228 0.687</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.429 -0.213 0.642</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">0.2961 0.2676 0.9169 0.772 0.4981 -0.3948 -0.5624 0.8248 -0.0591</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0094 0.0037 0.0057</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.262 0.495 0.767</vector3>
                     <vector3 dictRef="g:coupling.g">-0.45 0.177 0.274</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.421 0.165 0.256</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">0.1892 0.4307 0.8824 0.0481 0.8935 -0.4464 0.9808 -0.1269 -0.1484</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0 0.0015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.801 -0.007 0.808</vector3>
                     <vector3 dictRef="g:coupling.g">-0.286 -0.003 0.288</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.267 -0.002 0.27</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">0.3231 0.2411 0.9151 0.8253 0.4015 -0.3972 -0.4632 0.8836 -0.0692</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0086 0.0031 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.154 0.411 0.743</vector3>
                     <vector3 dictRef="g:coupling.g">-0.412 0.147 0.265</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.385 0.137 0.248</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">0.01 0.408 0.9129 0.9654 0.2341 -0.1152 -0.2607 0.8825 -0.3916</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -3.0E-4 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.577 -0.184 1.761</vector3>
                     <vector3 dictRef="g:coupling.g">-0.563 -0.066 0.628</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.526 -0.061 0.587</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">0.8189 0.4133 -0.3983 -0.4597 0.8877 -0.0239 0.3437 0.2027 0.917</matrix>
                     <vector3 dictRef="g:coupling.au">-0.01 -0.0078 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.348 -1.052 2.4</vector3>
                     <vector3 dictRef="g:coupling.g">-0.481 -0.375 0.856</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.45 -0.351 0.8</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">0.2637 0.2994 0.917 0.8226 0.4266 -0.3759 -0.5037 0.8534 -0.1338</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.336 -0.114 0.45</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.041 0.161</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.038 0.15</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">0.316 0.3156 0.8947 0.8289 0.367 -0.4222 -0.4617 0.875 -0.1457</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -4.0E-4 0.0012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.389 -0.238 0.627</vector3>
                     <vector3 dictRef="g:coupling.g">-0.139 -0.085 0.224</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.13 -0.079 0.209</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">0.8365 0.3606 -0.4126 0.3179 0.294 0.9014 -0.4464 0.8852 -0.1313</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -4.0E-4 0.0019</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.821 -0.197 1.017</vector3>
                     <vector3 dictRef="g:coupling.g">-0.293 -0.07 0.363</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.274 -0.066 0.339</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">0.8058 0.2177 0.5507 -0.4761 -0.3149 0.8211 -0.3521 0.9238 0.1502</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0114 -0.0094 0.0209</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.475 -2.038 4.513</vector3>
                     <vector3 dictRef="g:coupling.g">-0.883 -0.727 1.611</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.826 -0.68 1.506</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">-0.2489 0.9244 -0.2891 0.912 0.1231 -0.3913 0.3261 0.3611 0.8737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0795 -0.0784 0.158</vector3>
                     <vector3 dictRef="g:coupling.mhz">5.756 5.675 -11.431</vector3>
                     <vector3 dictRef="g:coupling.g">2.054 2.025 -4.079</vector3>
                     <vector3 dictRef="g:coupling.ten">1.92 1.893 -3.813</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">-0.5807 0.7957 -0.1719 -0.6509 -0.3271 0.6851 0.489 0.5097 0.7079</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0039 -0.0034 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.52 -0.451 0.971</vector3>
                     <vector3 dictRef="g:coupling.g">-0.186 -0.161 0.346</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.173 -0.15 0.324</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">0.4818 0.687 -0.544 0.8763 -0.3752 0.3022 -0.0035 0.6222 0.7828</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -9.0E-4 0.0024</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.201 -0.124 0.325</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.044 0.116</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.067 -0.041 0.109</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">-0.5241 -0.5839 0.6199 -0.6936 0.7151 0.0872 0.4942 0.3843 0.7798</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.166 -0.106 0.272</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.038 0.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.035 0.091</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">0.8787 -0.4722 -0.0697 0.3745 0.7726 -0.5127 0.2959 0.4244 0.8558</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.081 -0.063 0.144</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.023 0.051</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.027 -0.021 0.048</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">0.4447 0.6662 -0.5986 0.8892 -0.2482 0.3844 -0.1075 0.7033 0.7028</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.344 -0.255 0.599</vector3>
                     <vector3 dictRef="g:coupling.g">-0.123 -0.091 0.214</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.115 -0.085 0.2</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">-0.5736 0.8191 -0.001 0.6389 0.4466 -0.6264 0.5127 0.36 0.7795</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -4.0E-4 9.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.071 -0.053 0.124</vector3>
                     <vector3 dictRef="g:coupling.g">-0.025 -0.019 0.044</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.024 -0.018 0.041</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">0.078 0.9408 -0.3299 0.7919 -0.2595 -0.5528 0.6057 0.2182 0.7652</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0015 -0.0012 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.825 -0.632 1.457</vector3>
                     <vector3 dictRef="g:coupling.g">-0.294 -0.225 0.52</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.275 -0.211 0.486</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">0.4575 0.6499 -0.607 0.7934 -0.6065 -0.0514 0.4015 0.458 0.7931</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -2.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.074 -0.031 0.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.027 -0.011 0.037</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.025 -0.01 0.035</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">0.6959 0.4915 -0.5235 0.7061 -0.6012 0.3741 0.1308 0.63 0.7655</matrix>
                     <vector3 dictRef="g:coupling.au">-3.0E-4 -3.0E-4 5.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.152 -0.135 0.287</vector3>
                     <vector3 dictRef="g:coupling.g">-0.054 -0.048 0.103</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.051 -0.045 0.096</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">0.0798 0.9288 -0.3619 0.8092 -0.2724 -0.5206 0.5821 0.2513 0.7733</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 8.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.22 -0.196 0.417</vector3>
                     <vector3 dictRef="g:coupling.g">-0.079 -0.07 0.149</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.074 -0.065 0.139</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">0.324 0.7525 -0.5734 0.8556 -0.4917 -0.1618 0.4037 0.4382 0.8031</matrix>
                     <vector3 dictRef="g:coupling.au">-2.0E-4 -2.0E-4 4.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.126 -0.111 0.237</vector3>
                     <vector3 dictRef="g:coupling.g">-0.045 -0.04 0.085</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.042 -0.037 0.079</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">0.6616 0.7257 -0.1888 0.6773 -0.4701 0.566 -0.3219 0.5023 0.8025</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0011 0.003</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.252 -0.148 0.401</vector3>
                     <vector3 dictRef="g:coupling.g">-0.09 -0.053 0.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.084 -0.049 0.134</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">0.7597 0.6491 -0.039 0.4254 -0.4508 0.7847 -0.4917 0.6128 0.6186</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -9.0E-4 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.165 -0.127 0.292</vector3>
                     <vector3 dictRef="g:coupling.g">-0.059 -0.045 0.104</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.055 -0.042 0.097</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">-0.1716 0.9371 -0.3041 0.8742 0.2872 0.3915 -0.4542 0.1987 0.8685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -0.001 0.0022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.167 -0.129 0.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.06 -0.046 0.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.056 -0.043 0.099</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">0.6753 0.7169 0.1734 0.3733 -0.5349 0.758 0.6362 -0.4471 -0.6288</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -5.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.099 -0.072 0.172</vector3>
                     <vector3 dictRef="g:coupling.g">-0.035 -0.026 0.061</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.033 -0.024 0.057</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">0.6635 0.6305 -0.4027 0.6332 -0.1867 0.7511 -0.3984 0.7534 0.5231</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0012 -8.0E-4 0.002</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.628 -0.421 1.05</vector3>
                     <vector3 dictRef="g:coupling.g">-0.224 -0.15 0.374</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.21 -0.14 0.35</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">0.1176 0.9895 -0.0839 0.8046 -0.0455 0.5921 -0.582 0.1371 0.8015</matrix>
                     <vector3 dictRef="g:coupling.au">-7.0E-4 -6.0E-4 0.0013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.093 -0.082 0.175</vector3>
                     <vector3 dictRef="g:coupling.g">-0.033 -0.029 0.062</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.031 -0.027 0.058</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">-0.4868 0.8507 -0.1981 0.8072 0.5248 0.2702 -0.3338 0.0283 0.9422</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0013 -0.0012 0.0025</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.694 -0.618 1.312</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.22 0.468</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.231 -0.206 0.438</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">-0.0782 0.8926 -0.444 0.7931 0.3256 0.5148 -0.6041 0.3119 0.7333</matrix>
                     <vector3 dictRef="g:coupling.au">-6.0E-4 -5.0E-4 0.0011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.082 -0.066 0.148</vector3>
                     <vector3 dictRef="g:coupling.g">-0.029 -0.023 0.053</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.028 -0.022 0.049</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">0.6863 0.7058 0.1757 0.2914 -0.4882 0.8227 0.6664 -0.5134 -0.5407</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.281 -0.247 0.528</vector3>
                     <vector3 dictRef="g:coupling.g">-0.1 -0.088 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.094 -0.082 0.176</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">0.1593 0.9809 0.112 0.8088 -0.1947 0.5549 -0.566 -0.0022 0.8244</matrix>
                     <vector3 dictRef="g:coupling.au">-5.0E-4 -5.0E-4 0.001</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.272 -0.254 0.526</vector3>
                     <vector3 dictRef="g:coupling.g">-0.097 -0.091 0.188</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.091 -0.085 0.175</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">0.2826 0.9592 -0.0093 0.6286 -0.1778 0.7571 0.7246 -0.2198 -0.6532</matrix>
                     <vector3 dictRef="g:coupling.au">-4.0E-4 -4.0E-4 7.0E-4</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.202 -0.192 0.394</vector3>
                     <vector3 dictRef="g:coupling.g">-0.072 -0.068 0.141</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.068 -0.064 0.131</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">0.8829 -0.1871 0.4307 0.1275 0.9782 0.1637 -0.452 -0.0896 0.8875</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0034 -5.0E-4 0.0039</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.245 0.039 -0.285</vector3>
                     <vector3 dictRef="g:coupling.g">0.088 0.014 -0.102</vector3>
                     <vector3 dictRef="g:coupling.ten">0.082 0.013 -0.095</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/Gaussian/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT91595.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Thu Jan 22 05:07:58 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">-1.07387359e+00 -8.20087474e-01 -1.91098391e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">7.17624398e+02 1.57844262e+00 6.43655446e+02 1.68193719e+01 2.28960453e+01 4.99167685e+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">-12.6312 -0.0015 -0.0014 -0.0013 8.4683 10.2850 14.6299 21.5230 22.9337</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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