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               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g09</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/ichec/packages/gaussian/09e01/l1.exe "/localscratch/769898/Gau-10477.inp" -scrdir="/localscratch/769898/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">chk=CoTMP2-fix-ts_tight-ts3-NITHF.chk</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">nprocshared=40</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">mem=100GB</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#p opt=(calcfc,ts,modredundant,noeigentest) freq uwb97xd/gen pseudo=re</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,14=-1,18=120,26=3,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,11=2,16=1,17=8,25=1,30=1,71=2,74=-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=5/2,8</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=1/1,2,10</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">10/6=1,13=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=1,18=20,25=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,10=4,11=1,14=-1,18=20,26=3/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
                     </list>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-58,82=7,116=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=5/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7//1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/5=1,11=1,14=-1,18=20,26=3/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">removing the second imaginary freq from TS, fix CH, NH, from disp_f2.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 19 19 19 19 19 59 12 16 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="82">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 58.9331978 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 7 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="82">0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 /ichec/packages/gaussian/09e01/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="88">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 21 22 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 57 57 57 58 58 59 59 60 60 61 61 62 70 70 70 70 71 72 72 72 73 73 73 74 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 3 69 4 7 9 5 8 10 6 11 13 6 12 14 15 16 17 19 21 18 20 22 23 25 27 24 26 28 80 82 80 82 30 31 63 69 32 35 37 33 36 38 34 39 41 34 40 42 43 44 45 47 49 46 48 50 51 53 55 52 54 56 58 62 68 59 63 60 67 61 66 62 65 64 71 74 75 76 72 73 77 78 74 79 80 81 82</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="88">1.4766 1.4743 1.8357 1.5421 1.5338 1.544 1.5415 1.5334 1.5441 1.5243 1.0983 1.0961 1.5243 1.0983 1.0963 1.0949 1.0965 1.0943 1.0981 1.0947 1.0944 1.0984 1.0961 1.0951 1.0908 1.0925 1.0952 1.0905 1.0944 1.5759 1.6796 1.5621 1.6974 1.493 1.4949 1.3092 1.992 1.5419 1.5354 1.5398 1.5413 1.5375 1.5414 1.5269 1.0954 1.0963 1.5276 1.0967 1.0964 1.0946 1.0969 1.0941 1.0957 1.0926 1.0938 1.1004 1.092 1.0951 1.09 1.0967 1.095 1.0902 1.0928 1.3719 1.3855 1.3892 1.3799 1.406 1.3906 1.3551 1.3913 1.338 1.3895 1.3356 1.3386 1.4304 1.525 1.1203 1.1203 1.4304 1.525 1.1203 1.1203 1.5226 1.1176 1.1176 1.1176 1.1176</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="170">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="170">2 2 3 1 1 1 4 4 7 1 1 1 5 5 8 2 2 2 6 6 11 3 3 3 6 6 12 4 4 4 5 5 15 2 2 2 17 17 19 3 3 3 18 18 20 2 2 2 23 23 25 3 3 3 24 24 26 4 5 7 8 30 30 30 31 31 63 29 29 29 32 32 35 29 29 29 33 33 36 30 30 30 34 34 39 31 31 31 34 34 40 32 32 32 33 33 43 30 30 30 45 45 47 31 31 31 46 46 48 30 30 30 51 51 53 31 31 31 52 52 54 58 58 62 57 57 59 58 58 60 59 59 61 60 60 62 57 57 61 71 71 71 74 74 75 70 71 71 71 73 73 77 72 72 72 74 74 79 70 70 70 73 73 81 11 11 21 12 12 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="170">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 21 22 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 70 70 70 70 70 70 71 72 72 72 72 72 72 73 73 73 73 73 73 74 74 74 74 74 74 80 80 80 82 82 82</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="170">3 69 69 4 7 9 7 9 9 5 8 10 8 10 10 6 11 13 11 13 13 6 12 14 12 14 14 5 15 16 15 16 16 17 19 21 19 21 21 18 20 22 20 22 22 23 25 27 25 27 27 24 26 28 26 28 28 80 82 80 82 31 63 69 63 69 69 32 35 37 35 37 37 33 36 38 36 38 38 34 39 41 39 41 41 34 40 42 40 42 42 33 43 44 43 44 44 45 47 49 47 49 49 46 48 50 48 50 50 51 53 55 53 55 55 52 54 56 54 56 56 62 68 68 59 63 63 60 67 67 61 66 66 62 65 65 61 64 64 74 75 76 75 76 76 72 73 77 78 77 78 78 74 79 80 79 80 80 73 81 82 81 82 82 21 73 73 22 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="170">118.9753 120.7337 120.0668 111.2659 107.5655 112.102 107.7991 110.4298 107.4659 111.5059 107.4369 111.9892 107.9808 110.5639 107.1322 112.8468 108.3371 108.9736 108.501 110.948 107.0348 112.7345 108.2775 109.019 108.5886 110.9868 107.038 109.2279 110.0836 110.6084 110.042 110.5932 106.2556 110.6783 111.8064 110.4183 106.6458 107.7869 109.355 110.8991 111.3452 110.7535 106.5316 108.0395 109.1223 109.9046 112.6406 110.3321 107.264 108.4027 108.1582 110.1539 112.7703 109.9844 107.4034 108.5631 107.834 132.8652 129.6588 129.0898 126.163 117.2809 104.1075 116.8417 103.8895 114.4798 95.9778 110.1264 107.246 113.0193 108.3323 110.9728 106.9186 109.5628 106.6741 114.2025 108.8532 109.9465 107.4166 113.384 108.2439 108.9558 108.4905 110.5306 107.0144 112.3852 108.5523 109.1696 108.7781 110.6532 107.1416 110.2889 109.5652 110.5629 109.678 110.5556 106.1012 109.9712 111.0346 111.8539 107.0449 108.1036 108.6686 110.2641 111.6643 111.703 106.7188 108.1836 108.1111 109.6591 113.4059 110.3935 107.3014 107.8773 108.0112 109.5856 113.1125 111.2727 107.0149 107.9583 107.6805 125.7299 118.2172 116.0526 114.5923 114.3237 131.075 123.3617 120.1091 116.5292 119.1977 121.6051 119.1972 119.7043 120.1531 120.1426 117.4131 122.3191 120.2677 108.9629 106.8196 106.8196 112.2011 112.2012 109.5484 110.5455 108.9629 106.8196 106.8196 112.1817 112.1816 109.5889 105.7643 110.7069 110.7068 111.045 111.0451 107.6128 105.7644 110.7069 110.7069 111.045 111.045 107.6128 97.6072 116.6989 144.4808 91.5234 116.2557 144.1537</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="170">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A171 A172 A173 A174</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">29 1 29 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">63 69 63 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">58 29 58 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">2 19 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">171.3762</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.6192</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">177.0006</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">193.5267</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="275">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="275">3 3 3 69 69 69 2 2 2 69 69 69 2 2 2 3 3 3 1 1 1 7 7 7 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 11 11 11 13 13 13 2 6 13 3 3 3 12 12 12 14 14 14 3 6 14 2 17 19 3 18 20 4 4 5 5 7 7 8 8 31 31 31 63 63 63 69 69 69 30 30 30 63 63 63 69 69 69 30 30 31 31 69 69 29 29 29 35 35 35 37 37 37 29 29 29 32 32 32 37 37 37 29 29 29 32 32 32 35 35 35 29 29 29 36 36 36 38 38 38 29 29 29 33 33 33 38 38 38 29 29 29 33 33 33 36 36 36 30 30 30 39 39 39 41 41 41 31 31 31 40 40 40 42 42 42 62 62 68 68 58 58 68 68 57 57 63 63 58 58 67 67 59 59 66 66 60 60 65 65 74 75 76 71 71 71 75 75 75 76 76 76 70 70 70 71 71 71 77 77 77 78 78 78 72 72 72 79 79 79 80 80 80 72 72 74 74 79 79 70 70 73 73 81 81</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="275">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 8 8 8 11 11 12 12 21 21 22 22 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 57 57 57 57 57 57 57 57 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 70 70 70 70 70 70 70 70 70 70 70 70 71 71 71 72 72 72 72 72 72 72 72 72 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 74 74 74 74 74 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="275">2 2 2 2 2 2 3 3 3 3 3 3 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 21 21 21 22 22 22 80 80 82 82 80 80 82 82 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 58 58 58 58 58 58 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 37 37 37 37 37 37 37 37 37 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 58 58 58 58 62 62 62 62 59 59 59 59 60 60 60 60 61 61 61 61 62 62 62 62 71 71 71 74 74 74 74 74 74 74 74 74 72 72 72 73 73 73 73 73 73 73 73 73 74 74 74 74 74 74 74 74 74 80 80 80 80 80 80 82 82 82 82 82 82</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="275">4 7 9 4 7 9 5 8 10 5 8 10 30 31 63 30 31 63 6 11 13 6 11 13 6 11 13 17 19 21 17 19 21 17 19 21 23 25 27 23 25 27 23 25 27 6 12 14 6 12 14 6 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 5 15 16 5 15 16 5 15 16 80 80 80 4 15 16 4 15 16 4 15 16 82 82 82 80 80 80 82 82 82 21 73 22 74 11 73 12 74 32 35 37 32 35 37 32 35 37 33 36 38 33 36 38 33 36 38 57 59 57 59 57 59 34 39 41 34 39 41 34 39 41 45 47 49 45 47 49 45 47 49 51 53 55 51 53 55 51 53 55 34 40 42 34 40 42 34 40 42 46 48 50 46 48 50 46 48 50 52 54 56 52 54 56 52 54 56 33 43 44 33 43 44 33 43 44 32 43 44 32 43 44 32 43 44 59 63 59 63 61 64 61 64 60 67 60 67 61 66 61 66 62 65 62 65 57 64 57 64 72 72 72 73 81 82 73 81 82 73 81 82 73 77 78 74 79 80 74 79 80 74 79 80 70 81 82 70 81 82 70 81 82 11 21 11 21 11 21 12 22 12 22 12 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="275">-45.2883 -163.145 78.9284 140.148 22.2913 -95.6353 45.3045 163.4388 -79.1858 -140.0948 -21.9605 95.415 -59.6699 162.8751 51.2743 117.9044 -19.5507 -131.1515 49.963 -70.1958 173.6808 167.6784 47.5196 -68.6039 -75.1941 164.6471 48.5236 179.5154 -61.7477 60.2467 59.4366 178.1735 -59.8321 -59.5983 59.1386 -178.867 168.2004 -72.2611 48.7131 -67.1187 52.4198 173.394 50.2146 169.7531 -69.2727 -49.8522 70.3054 -173.5754 -167.6595 -47.5018 68.6174 75.434 -164.4083 -48.2892 -175.8143 65.7458 -55.8687 -55.4217 -173.8616 64.5239 63.6877 -54.7521 -176.3667 -166.6219 73.4051 -46.9977 68.3656 -51.6074 -172.0101 -49.0641 -169.0371 70.5601 -56.2264 -177.1556 65.7207 63.8383 -57.0909 -174.2147 -178.8469 60.2239 -56.8999 0.4141 -122.4218 117.7877 56.0685 177.023 -65.8878 -63.9102 57.0444 174.1336 178.6958 -60.3496 56.7396 -13.0301 109.6859 -130.428 22.2339 -98.7726 145.6616 -17.8402 103.8018 -140.7528 -34.5524 154.9369 50.5944 -152.874 19.4756 -175.2099 -29.6353 -172.0542 -50.623 -168.302 74.1192 63.4627 -54.2162 -171.795 167.7941 50.1151 -67.4637 52.404 170.0773 -71.4206 -61.8029 55.8704 174.3725 -165.1272 -47.454 71.0482 129.189 -48.9249 -105.2786 76.6075 10.6109 -167.5029 50.141 -70.2801 173.6809 167.1458 46.7248 -69.3143 -75.7678 163.8112 47.7721 173.8443 -67.8685 53.7143 55.0011 173.2883 -65.1289 -64.6624 53.6247 175.2076 165.9409 -74.141 47.2169 -69.7783 50.1398 171.4977 48.1703 168.0883 -70.5538 -53.4943 66.8668 -176.6579 -169.7966 -49.4355 67.0398 72.791 -166.8479 -50.3726 -177.7715 63.7638 -57.4417 -59.6314 -178.0962 60.6984 59.3759 -59.0889 179.7057 -161.8038 78.8853 -42.4821 74.5781 -44.7328 -166.1001 -43.7246 -163.0355 75.5972 -53.8224 -174.6459 68.7591 66.4588 -54.3647 -170.9597 -176.4955 62.681 -53.914 55.4478 176.2038 -67.1381 -64.7827 55.9733 172.6314 177.7758 -61.4682 55.1899 0.388 -178.64 -179.4161 1.556 -0.2907 179.7403 179.517 -0.4519 -0.2217 179.7476 178.6032 -1.4274 -0.0225 -179.9735 -179.9929 0.0561 0.1336 -179.8863 -179.9142 0.0659 0.0097 179.9794 -179.9704 -0.0007 0.0 121.4173 -121.4173 0.0 -120.3722 120.3722 -118.0794 121.5484 2.2928 118.0794 -2.2928 -121.5484 0.0 121.3939 -121.3939 0.0 120.3722 -120.3722 -118.0675 2.3047 121.5603 118.0675 -121.5603 -2.3047 0.0 120.1512 -120.1512 -120.1511 0.0 119.6977 120.1511 -119.6977 -0.0001 37.5444 -126.1195 -79.6264 116.7097 158.6488 -5.0151 -30.7843 106.3872 86.3865 -136.4419 -151.8888 -14.7172</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="275">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-06</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">492</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">492</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                  </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">saddle point</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 97 out of a maximum of 492</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="240">-0.03643 0.00015 0.00088 0.00131 0.00152 0.00164 0.00188 0.00227 0.00236 0.00252 0.00298 0.00325 0.00370 0.00396 0.00434 0.00504 0.00573 0.00608 0.00731 0.00763 0.00766 0.01220 0.01284 0.01359 0.01417 0.01523 0.01826 0.01840 0.01874 0.01939 0.02060 0.02214 0.02308 0.02433 0.02503 0.02564 0.02644 0.02740 0.02842 0.02859 0.02975 0.03032 0.03126 0.03206 0.03288 0.03363 0.03392 0.03470 0.03763 0.03879 0.03915 0.03965 0.03977 0.04019 0.04027 0.04114 0.04295 0.04343 0.04388 0.04417 0.04440 0.04480 0.04500 0.04521 0.04547 0.04590 0.04617 0.04643 0.04647 0.04690 0.04732 0.04769 0.04810 0.04832 0.04839 0.04977 0.05014 0.05058 0.05136 0.05241 0.05263 0.05312 0.05470 0.05474 0.05626 0.05772 0.05920 0.06077 0.06297 0.06364 0.06484 0.06844 0.06989 0.07047 0.07131 0.07215 0.07318 0.07484 0.07724 0.07927 0.08098 0.08327 0.08644 0.08837 0.08991 0.09062 0.09451 0.09643 0.09875 0.09892 0.10025 0.10355 0.10520 0.10904 0.11033 0.11225 0.11459 0.11883 0.12085 0.12173 0.12214 0.12382 0.12554 0.12620 0.13177 0.13496 0.13525 0.14181 0.14333 0.14449 0.14527 0.14934 0.15001 0.15162 0.15266 0.15309 0.15488 0.15648 0.15809 0.15912 0.15966 0.16511 0.17005 0.17117 0.17415 0.17472 0.17959 0.18459 0.19556 0.20351 0.20712 0.20837 0.21136 0.21325 0.22272 0.22977 0.23808 0.23929 0.24448 0.24671 0.25173 0.25372 0.25700 0.25802 0.26047 0.26466 0.26869 0.27042 0.27538 0.27620 0.27797 0.27980 0.28298 0.28461 0.28514 0.28625 0.28664 0.28942 0.29040 0.29452 0.29721 0.29750 0.30355 0.30464 0.30953 0.31284 0.31469 0.32122 0.32860 0.32969 0.33237 0.33330 0.33459 0.33623 0.33645 0.33703 0.33751 0.33787 0.33805 0.33917 0.33921 0.33978 0.34097 0.34138 0.34275 0.34287 0.34312 0.34334 0.34393 0.34435 0.34456 0.34598 0.34645 0.34669 0.34741 0.34792 0.34882 0.34958 0.35005 0.35269 0.35427 0.35552 0.35631 0.35726 0.36235 0.36424 0.36598 0.37441 0.39669 0.42587 0.43891 0.45179 0.46319 0.48152 0.48671 0.49956 0.51448 0.55457 0.59358 0.68040</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
                        <scalar dataType="xsd:double" dictRef="g:lambda0">2.331732030e-12</scalar>
                        <scalar dataType="xsd:double" dictRef="g:lambda">-1.38035011e-08</scalar>
                     </list>
                     <list cmlx:templateRef="nolinear">
                        <scalar dataType="xsd:string" dictRef="g:linear">Linear search</scalar>
                     </list>
                     <list cmlx:templateRef="iteration">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00013531 0.00000003</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000002 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000016 0.000001 0.000714 0.000135</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-6.900493e-09</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 21 22 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 57 57 57 58 58 59 59 60 60 61 61 62 70 70 70 70 71 72 72 72 73 73 73 74 74</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="274">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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.basis2">
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">69</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">lanl2dz</scalar>
                        <list cmlx:templateRef="shell">
                           <scalar dataType="xsd:string" dictRef="x:itype">F</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:ngauss">1</scalar>
                           <scalar dataType="xsd:double" dictRef="x:scale">1.0</scalar>
                           <array dataType="xsd:double" dictRef="x:exponent" size="1">2.7800000000e+00</array>
                           <array dataType="xsd:double" dictRef="x:coeficient" size="1">1.0000000000e+00</array>
                        </list>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="45">11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 63 75 76 77 78 79 80 81 82</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="28">2 3 4 5 6 7 8 9 10 30 31 32 33 34 35 36 37 38 57 58 59 60 61 62 70 72 73 74</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="2">1 29</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="5">64 65 66 67 68</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="centers">
                        <array dataType="xsd:integer" dictRef="cc:atomcount" size="1">71</array>
                        <scalar dataType="xsd:string" dictRef="cc:basis">6-31+g(d,p)</scalar>
                     </module>
                     <module cmlx:templateRef="pseudopot">
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">2</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">3</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">4</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">5</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">6</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">7</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">8</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">9</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">10</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">11</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">12</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">13</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">14</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">15</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">16</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">17</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">18</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">19</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">20</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">21</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">22</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">23</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">24</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">25</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">26</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">28</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">29</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">7</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">30</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">31</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">32</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">33</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">34</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">35</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">36</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">37</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">38</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">39</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">40</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">41</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">42</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">43</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">44</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">45</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">46</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">47</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">48</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">49</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">50</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">51</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">52</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">53</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">54</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">55</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">56</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">57</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">58</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">59</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">60</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">61</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">62</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">63</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">64</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">65</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">66</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">67</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">68</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">9</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">69</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">27</scalar>
                           <scalar dataType="xsd:integer" dictRef="x:valelectrons">17</scalar>
                           <module cmlx:templateRef="header">
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">D and up</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="3">1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="3">434.1076104 78.8402758 19.6037749</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="3">-10.00000000 -66.72402760 -11.71922430</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="3">0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">S - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">151.2307582 169.6790026 64.9909423 12.5076287</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">3.00000000 20.15531100 413.37622440 133.87277050</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                              <module cmlx:templateRef="params">
                                 <scalar dataType="xsd:string" dictRef="cc:angmomentum">P - D</scalar>
                                 <array dataType="xsd:integer" dictRef="g:powerofr" size="4">0 1 2 2</array>
                                 <array dataType="xsd:double" dictRef="cc:basisexponent" size="4">92.7319924 121.1910183 48.6265909 11.9966971</array>
                                 <array dataType="xsd:double" dictRef="cc:expcoeff" size="4">5.00000000 6.18923530 326.32159190 73.87889700</array>
                                 <array dataType="xsd:double" dictRef="g:socoeff" size="4">0.00000000 0.00000000 0.00000000 0.00000000</array>
                              </module>
                           </module>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">70</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">71</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">8</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">72</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">73</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">74</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">6</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">75</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">76</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">77</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">78</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">79</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">80</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">81</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                        <module cmlx:templateRef="atom">
                           <scalar dataType="xsd:integer" dictRef="cc:serial">82</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:elementType">1</scalar>
                           <scalar dataType="xsd:string" dictRef="cc:nopseudo">No pseudopotential on this center.</scalar>
                        </module>
                     </module>
                     <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>
                     <module cmlx:templateRef="erniedeleted">
                        <list cmlx:templateRef="deleted">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:erniedeleted">1</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:ernietotal">648</scalar>
                           </list>
                        </list>
                     </module>
                     <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=      0 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121</scalar>
                     <module cmlx:templateRef="natoms">
                        <list cmlx:templateRef="natoms">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="cc:natoms">82</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">82</scalar>
                              <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">82</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>
                           </list>
                        </list>
                     </module>
                  </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">-0.1098302918</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H45CoF5N2O(4)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="4">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.795486"
                                 y3="-1.157713"
                                 z3="0.564892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.962918"
                                 y3="-2.188186"
                                 z3="-0.479326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.706497"
                                 y3="-1.160883"
                                 z3="1.723989">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.446268"
                                 y3="-2.357487"
                                 z3="-0.865294">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.172792"
                                 y3="-1.354824"
                                 z3="1.289763">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a6"
                                 x3="4.35589"
                                 y3="-2.53669"
                                 z3="0.344623">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a7"
                                 x3="1.205664"
                                 y3="-1.711967"
                                 z3="-1.725261">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a8"
                                 x3="2.591115"
                                 y3="0.209227"
                                 z3="2.402859">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a9"
                                 x3="1.357139"
                                 y3="-3.544776"
                                 z3="-0.059187">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a10"
                                 x3="2.306025"
                                 y3="-2.22254"
                                 z3="2.771189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a11"
                                 x3="3.765772"
                                 y3="-1.459875"
                                 z3="-1.411618">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a12"
                                 x3="4.503768"
                                 y3="-0.4418"
                                 z3="0.776833">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a13"
                                 x3="3.540612"
                                 y3="-3.203956"
                                 z3="-1.555312">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a14"
                                 x3="4.798257"
                                 y3="-1.466015"
                                 z3="2.183231">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a15"
                                 x3="5.400506"
                                 y3="-2.601824"
                                 z3="0.023278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a16"
                                 x3="4.133468"
                                 y3="-3.47945"
                                 z3="0.858417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a17"
                                 x3="1.30379"
                                 y3="-2.437994"
                                 z3="-2.538095">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a18"
                                 x3="3.301309"
                                 y3="0.295616"
                                 z3="3.231034">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a19"
                                 x3="0.130562"
                                 y3="-1.600272"
                                 z3="-1.531328">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a20"
                                 x3="1.591127"
                                 y3="0.360036"
                                 z3="2.83163">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a21"
                                 x3="1.611742"
                                 y3="-0.758398"
                                 z3="-2.077762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a22"
                                 x3="2.80137"
                                 y3="1.014872"
                                 z3="1.68996">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a23"
                                 x3="1.310442"
                                 y3="-4.215848"
                                 z3="-0.923275">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a24"
                                 x3="2.841199"
                                 y3="-2.046759"
                                 z3="3.710456">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a25"
                                 x3="1.945561"
                                 y3="-4.047338"
                                 z3="0.70956">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a26"
                                 x3="2.535375"
                                 y3="-3.239259"
                                 z3="2.45046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a27"
                                 x3="0.343724"
                                 y3="-3.405461"
                                 z3="0.324484">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a28"
                                 x3="1.230707"
                                 y3="-2.167468"
                                 z3="2.967307">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a29"
                                 x3="-0.804187"
                                 y3="1.606461"
                                 z3="0.344139">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
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                                 z3="-3.00555">
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                                 id="a46"
                                 x3="-1.750481"
                                 y3="1.644958"
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                                 id="a47"
                                 x3="0.254568"
                                 y3="0.896059"
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                                 id="a48"
                                 x3="-0.649463"
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                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.523186"
                                 y3="0.908194"
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                           <atom elementType="H"
                                 id="a54"
                                 x3="0.270995"
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.544886"
                                 y3="2.520473"
                                 z3="-0.631252">
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="1.025003"
                                 y3="2.482846"
                                 z3="2.144248">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a57"
                                 x3="-2.627557"
                                 y3="-1.285044"
                                 z3="0.105495">
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                           </atom>
                           <atom elementType="C"
                                 id="a58"
                                 x3="-2.947249"
                                 y3="0.02609"
                                 z3="-0.141012">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="C"
                                 id="a59"
                                 x3="-4.234429"
                                 y3="0.227632"
                                 z3="-0.595506">
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                           </atom>
                           <atom elementType="C"
                                 id="a60"
                                 x3="-5.144588"
                                 y3="-0.804258"
                                 z3="-0.7972">
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                           </atom>
                           <atom elementType="C"
                                 id="a61"
                                 x3="-4.755535"
                                 y3="-2.113734"
                                 z3="-0.533101">
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                           </atom>
                           <atom elementType="C"
                                 id="a62"
                                 x3="-3.470442"
                                 y3="-2.370336"
                                 z3="-0.071212">
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                           </atom>
                           <atom elementType="H"
                                 id="a63"
                                 x3="-1.897768"
                                 y3="0.931939"
                                 z3="0.093105">
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                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="F"
                                 id="a64"
                                 x3="-3.084369"
                                 y3="-3.625813"
                                 z3="0.18687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a65"
                                 x3="-5.613555"
                                 y3="-3.119659"
                                 z3="-0.722303">
                              <property dictRef="g:atomicType">
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                           </atom>
                           <atom elementType="F"
                                 id="a66"
                                 x3="-6.385037"
                                 y3="-0.568586"
                                 z3="-1.239976">
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                           </atom>
                           <atom elementType="F"
                                 id="a67"
                                 x3="-4.670156"
                                 y3="1.481212"
                                 z3="-0.869485">
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                           <atom elementType="F"
                                 id="a68"
                                 x3="-1.353222"
                                 y3="-1.572771"
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                           </atom>
                           <atom elementType="Co"
                                 id="a69"
                                 x3="0.386931"
                                 y3="0.017963"
                                 z3="0.505409">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a70"
                                 x3="5.560647"
                                 y3="1.386709"
                                 z3="-0.605325">
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                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a71"
                                 x3="6.056328"
                                 y3="0.774855"
                                 z3="-1.799434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C"
                                 id="a72"
                                 x3="4.974661"
                                 y3="0.390273"
                                 z3="-2.652695">
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                           </atom>
                           <atom elementType="C"
                                 id="a73"
                                 x3="3.657444"
                                 y3="0.770525"
                                 z3="-1.984975">
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                           </atom>
                           <atom elementType="C"
                                 id="a74"
                                 x3="4.036915"
                                 y3="1.415794"
                                 z3="-0.659147">
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                           </atom>
                           <atom elementType="H"
                                 id="a75"
                                 x3="5.942317"
                                 y3="0.777257"
                                 z3="0.253686">
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                           </atom>
                           <atom elementType="H"
                                 id="a76"
                                 x3="6.00235"
                                 y3="2.415257"
                                 z3="-0.560696">
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                           </atom>
                           <atom elementType="H"
                                 id="a77"
                                 x3="5.124599"
                                 y3="0.923431"
                                 z3="-3.626484">
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                           </atom>
                           <atom elementType="H"
                                 id="a78"
                                 x3="5.064552"
                                 y3="-0.714977"
                                 z3="-2.8119">
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                           </atom>
                           <atom elementType="H"
                                 id="a79"
                                 x3="3.079936"
                                 y3="1.480667"
                                 z3="-2.62617">
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                           </atom>
                           <atom elementType="H"
                                 id="a80"
                                 x3="3.020772"
                                 y3="-0.133656"
                                 z3="-1.823562">
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                           </atom>
                           <atom elementType="H"
                                 id="a81"
                                 x3="3.659449"
                                 y3="2.466096"
                                 z3="-0.601415">
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                           </atom>
                           <atom elementType="H"
                                 id="a82"
                                 x3="3.600286"
                                 y3="0.851774"
                                 z3="0.201195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray>
                           <bond atomRefs2="a1 a69" order="S"/>
                           <bond atomRefs2="a1 a2" order="S"/>
                           <bond atomRefs2="a1 a3" order="S"/>
                           <bond atomRefs2="a2 a9" order="S"/>
                           <bond atomRefs2="a2 a4" order="S"/>
                           <bond atomRefs2="a2 a7" order="S"/>
                           <bond atomRefs2="a3 a10" order="S"/>
                           <bond atomRefs2="a3 a5" order="S"/>
                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a29 a69" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a63" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a41" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a44" order="S"/>
                           <bond atomRefs2="a34 a43" order="S"/>
                           <bond atomRefs2="a35 a47" order="S"/>
                           <bond atomRefs2="a35 a45" order="S"/>
                           <bond atomRefs2="a35 a49" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a36 a46" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                           <bond atomRefs2="a37 a55" order="S"/>
                           <bond atomRefs2="a37 a51" order="S"/>
                           <bond atomRefs2="a37 a53" order="S"/>
                           <bond atomRefs2="a38 a52" order="S"/>
                           <bond atomRefs2="a38 a56" order="S"/>
                           <bond atomRefs2="a38 a54" order="S"/>
                           <bond atomRefs2="a57 a68" order="S"/>
                           <bond atomRefs2="a57 a62" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a58 a63" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a67" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a60 a66" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a65" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a70 a74" order="S"/>
                           <bond atomRefs2="a70 a71" order="S"/>
                           <bond atomRefs2="a70 a76" order="S"/>
                           <bond atomRefs2="a70 a75" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a72 a78" order="S"/>
                           <bond atomRefs2="a72 a77" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a73 a80" order="S"/>
                           <bond atomRefs2="a73 a79" order="S"/>
                           <bond atomRefs2="a74 a82" order="S"/>
                           <bond atomRefs2="a74 a81" order="S"/>
                        </bondArray>
                        <formula concise="C28H45CoF5N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">534.2376159999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19F5N.C9H18N.C4H8O.Co/c1-14(2)6-5-7-15(3,4)21(14)22-13-11(19)9(17)8(16)10(18)12(13)20;1-8(2)6-5-7-9(3,4)10-8;1-2-4-5-3-1;/h5-7H2,1-4H3;5-7H2,1-4H3;1-4H2;/q;-1;;+1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,37,36,38,34,32,33,61,60,62,59,57,58,30,31,65,66,64,67,68,29,63;7,9,8,10,6,4,5,2,3,1;73,74,72,70,71;69/E:(1,2,3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20);(1,2,3,4)(6,7)(8,9);(1,2)(3,4);/CRV:8.3,9.3,10.3,11.3,12.3,13.3,22.2;10-1;;/rA:82NCCCCCCCCCHHHHHHHHHHHHHHHHHHN4CCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3H2FFFFFCoCOCCCHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s2;s3;s4;s5;s4;s5;s6;s6;s7;s8;s7;s8;s7;s8;s9;s10;s9;s10;s9;s10;;s29;s29;s30;s31;s32s33;s30;s31;s30;s31;s32;s33;s32;s33;s34;s34;s35;s36;s35;s36;s35;s36;s37;s38;s37;s38;s37;s38;;s57;s58;s59;s60;s57s61;s29s58;s62;s61;s60;s59;s57;s1s29;;s70;s71;s72;s70s73;s70;s70;s72;s72;s73;s73;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1439250 0.0689182 0.0575096</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
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                  <array dataType="xsd:double" dictRef="g:betaocc" size="147">-24.87250 -24.86406 -24.86348 -24.85736 -24.84253 -19.26771 -14.43852 -14.43450 -10.40801 -10.40599 -10.40161 -10.39758 -10.39354 -10.34433 -10.34405 -10.34034 -10.34032 -10.33857 -10.33745 -10.30416 -10.30321 -10.30039 -10.29456 -10.29402 -10.29299 -10.29181 -10.29037 -10.28956 -10.28914 -10.28908 -10.28897 -10.28829 -10.28663 -10.28574 -10.28200 -10.28018 -3.82251 -2.50807 -2.50439 -2.49929 -1.36464 -1.35615 -1.34804 -1.34340 -1.32848 -1.13478 -1.01455 -1.00661 -0.99123 -0.91893 -0.91594 -0.89373 -0.88470 -0.88312 -0.86890 -0.86715 -0.84191 -0.83566 -0.82727 -0.80067 -0.80060 -0.79032 -0.78758 -0.77910 -0.77704 -0.75063 -0.74800 -0.70797 -0.70232 -0.69379 -0.68767 -0.68240 -0.67455 -0.67169 -0.66759 -0.66240 -0.62912 -0.62724 -0.62258 -0.61522 -0.61035 -0.59443 -0.58734 -0.58513 -0.58239 -0.57335 -0.57273 -0.57092 -0.56697 -0.56161 -0.55854 -0.55568 -0.54829 -0.54585 -0.54406 -0.53854 -0.53463 -0.53376 -0.53087 -0.52621 -0.52271 -0.51267 -0.50997 -0.50822 -0.50767 -0.50589 -0.50384 -0.50141 -0.49368 -0.49263 -0.48871 -0.47853 -0.47498 -0.47377 -0.47102 -0.46479 -0.46310 -0.46241 -0.46118 -0.45704 -0.45162 -0.44648 -0.44574 -0.44360 -0.44034 -0.43609 -0.43403 -0.43063 -0.42833 -0.42777 -0.41757 -0.41337 -0.40760 -0.40299 -0.40234 -0.39729 -0.39417 -0.38745 -0.38473 -0.37567 -0.36770 -0.34830 -0.32954 -0.32921 -0.32424 -0.30415 -0.28116</array>
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2.58218 2.58913 2.59287 2.59898 2.60572 2.61211 2.61962 2.63774 2.64041 2.64114 2.64946 2.65644 2.66499 2.66949 2.67492 2.68052 2.68951 2.69817 2.70595 2.70838 2.71090 2.71529 2.73341 2.73887 2.74469 2.75244 2.75888 2.76147 2.76871 2.77148 2.78426 2.78853 2.79526 2.79613 2.79966 2.81500 2.82121 2.82477 2.82792 2.83214 2.83379 2.83540 2.83717 2.84453 2.84969 2.85781 2.85957 2.86235 2.86640 2.86846 2.86954 2.87397 2.88546 2.90402 2.90806 2.92521 2.92843 2.93300 2.94320 2.95140 2.95245 2.96023 2.96528 2.97065 2.98160 2.98714 2.99020 2.99321 2.99842 3.00384 3.00511 3.00990 3.01339 3.02945 3.03296 3.03861 3.04724 3.05087 3.05478 3.05708 3.06468 3.07326 3.07819 3.08696 3.09618 3.11946 3.13612 3.15690 3.16449 3.17112 3.18059 3.22021 3.23900 3.26861 3.29280 3.30896 3.32288 3.32589 3.34404 3.34508 3.35145 3.35717 3.36239 3.37538 3.37990 3.38887 3.39587 3.40524 3.41252 3.42147 3.43759 3.44619 3.45076 3.45715 3.46021 3.46458 3.46977 3.49406 3.52266 3.53775 3.54346 3.54707 3.54808 3.55293 3.55711 3.55999 3.56615 3.56788 3.57894 3.58455 3.59131 3.59668 3.60913 3.61567 3.62340 3.62862 3.63901 3.64368 3.64701 3.65163 3.66206 3.69248 3.71146 3.72987 3.81412 6.83569 6.84655 6.86381 6.87032 6.87580 6.90142 6.91336 42.08065</array>
                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">4-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">4.0000 2.2815 1.8803</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9740</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-281.0773 -233.6376 -225.3722</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-9.2686 1.2314 2.5355</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-34.3816 13.0581 21.3235 -9.2686 1.2314 2.5355</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-71.8376 8.1427 -1.4231 22.4516 -1.1290 106.4083 -25.8033 -9.7876 -5.4759 1.7892</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-17558.5028 -6663.6407 -3037.4296 -106.0743 289.3138 -0.5525 0.0065 47.8324 2.2759 -3722.0172 -3074.3110 -1586.7694 25.3142 -13.4291 29.8109</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H45CoF5N2O(4)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom"
                               formalCharge="0"
                               id="mol.l202.orient"
                               spinMultiplicity="4">
                        <atomArray>
                           <atom elementType="N"
                                 id="a1"
                                 x3="1.752362"
                                 y3="-1.18585"
                                 z3="0.664863">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a2"
                                 x3="1.824674"
                                 y3="-2.318201"
                                 z3="-0.280827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a3"
                                 x3="2.761064"
                                 y3="-1.078342"
                                 z3="1.734703">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a4"
                                 x3="3.271193"
                                 y3="-2.566519"
                                 z3="-0.755391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a5"
                                 x3="4.180557"
                                 y3="-1.312851"
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                           <bond atomRefs2="a3 a8" order="S"/>
                           <bond atomRefs2="a4 a6" order="S"/>
                           <bond atomRefs2="a4 a13" order="S"/>
                           <bond atomRefs2="a4 a11" order="S"/>
                           <bond atomRefs2="a5 a6" order="S"/>
                           <bond atomRefs2="a5 a12" order="S"/>
                           <bond atomRefs2="a5 a14" order="S"/>
                           <bond atomRefs2="a6 a16" order="S"/>
                           <bond atomRefs2="a6 a15" order="S"/>
                           <bond atomRefs2="a7 a19" order="S"/>
                           <bond atomRefs2="a7 a21" order="S"/>
                           <bond atomRefs2="a7 a17" order="S"/>
                           <bond atomRefs2="a8 a20" order="S"/>
                           <bond atomRefs2="a8 a22" order="S"/>
                           <bond atomRefs2="a8 a18" order="S"/>
                           <bond atomRefs2="a9 a23" order="S"/>
                           <bond atomRefs2="a9 a27" order="S"/>
                           <bond atomRefs2="a9 a25" order="S"/>
                           <bond atomRefs2="a10 a24" order="S"/>
                           <bond atomRefs2="a10 a28" order="S"/>
                           <bond atomRefs2="a10 a26" order="S"/>
                           <bond atomRefs2="a29 a69" order="S"/>
                           <bond atomRefs2="a29 a31" order="S"/>
                           <bond atomRefs2="a29 a30" order="S"/>
                           <bond atomRefs2="a29 a63" order="S"/>
                           <bond atomRefs2="a30 a32" order="S"/>
                           <bond atomRefs2="a30 a37" order="S"/>
                           <bond atomRefs2="a30 a35" order="S"/>
                           <bond atomRefs2="a31 a38" order="S"/>
                           <bond atomRefs2="a31 a33" order="S"/>
                           <bond atomRefs2="a31 a36" order="S"/>
                           <bond atomRefs2="a32 a34" order="S"/>
                           <bond atomRefs2="a32 a41" order="S"/>
                           <bond atomRefs2="a32 a39" order="S"/>
                           <bond atomRefs2="a33 a34" order="S"/>
                           <bond atomRefs2="a33 a40" order="S"/>
                           <bond atomRefs2="a33 a42" order="S"/>
                           <bond atomRefs2="a34 a44" order="S"/>
                           <bond atomRefs2="a34 a43" order="S"/>
                           <bond atomRefs2="a35 a47" order="S"/>
                           <bond atomRefs2="a35 a45" order="S"/>
                           <bond atomRefs2="a35 a49" order="S"/>
                           <bond atomRefs2="a36 a48" order="S"/>
                           <bond atomRefs2="a36 a46" order="S"/>
                           <bond atomRefs2="a36 a50" order="S"/>
                           <bond atomRefs2="a37 a55" order="S"/>
                           <bond atomRefs2="a37 a51" order="S"/>
                           <bond atomRefs2="a37 a53" order="S"/>
                           <bond atomRefs2="a38 a52" order="S"/>
                           <bond atomRefs2="a38 a56" order="S"/>
                           <bond atomRefs2="a38 a54" order="S"/>
                           <bond atomRefs2="a57 a68" order="S"/>
                           <bond atomRefs2="a57 a62" order="S"/>
                           <bond atomRefs2="a57 a58" order="S"/>
                           <bond atomRefs2="a58 a63" order="S"/>
                           <bond atomRefs2="a58 a59" order="S"/>
                           <bond atomRefs2="a59 a60" order="S"/>
                           <bond atomRefs2="a59 a67" order="S"/>
                           <bond atomRefs2="a60 a61" order="S"/>
                           <bond atomRefs2="a60 a66" order="S"/>
                           <bond atomRefs2="a61 a62" order="S"/>
                           <bond atomRefs2="a61 a65" order="S"/>
                           <bond atomRefs2="a62 a64" order="S"/>
                           <bond atomRefs2="a70 a74" order="S"/>
                           <bond atomRefs2="a70 a71" order="S"/>
                           <bond atomRefs2="a70 a76" order="S"/>
                           <bond atomRefs2="a70 a75" order="S"/>
                           <bond atomRefs2="a71 a72" order="S"/>
                           <bond atomRefs2="a72 a73" order="S"/>
                           <bond atomRefs2="a72 a77" order="S"/>
                           <bond atomRefs2="a72 a78" order="S"/>
                           <bond atomRefs2="a73 a74" order="S"/>
                           <bond atomRefs2="a73 a80" order="S"/>
                           <bond atomRefs2="a73 a79" order="S"/>
                           <bond atomRefs2="a74 a82" order="S"/>
                           <bond atomRefs2="a74 a81" order="S"/>
                        </bondArray>
                        <formula concise="C28H45CoF5N2O"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">534.2376159999998</scalar>
                        </property>
                        <formula convention="iupac:inchi"
                                 inline="InChI=1S/C15H19F5N.C9H18N.C4H8O.Co/c1-14(2)6-5-7-15(3,4)21(14)22-13-11(19)9(17)8(16)10(18)12(13)20;1-8(2)6-5-7-9(3,4)10-8;1-2-4-5-3-1;/h5-7H2,1-4H3;5-7H2,1-4H3;1-4H2;/q;-1;;+1">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,37,36,38,34,32,33,61,60,62,59,57,58,30,31,65,66,64,67,68,29,63;7,9,8,10,6,4,5,2,3,1;73,74,72,70,71;69/E:(1,2,3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20);(1,2,3,4)(6,7)(8,9);(1,2)(3,4);/CRV:8.3,9.3,10.3,11.3,12.3,13.3,22.2;10-1;;/rA:82NCCCCCCCCCHHHHHHHHHHHHHHHHHHN4CCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3H2FFFFFCoCOCCCHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s2;s3;s4;s5;s4;s5;s6;s6;s7;s8;s7;s8;s7;s8;s9;s10;s9;s10;s9;s10;;s29;s29;s30;s31;s32s33;s30;s31;s30;s31;s32;s33;s32;s33;s34;s34;s35;s36;s35;s36;s35;s36;s37;s38;s37;s38;s37;s38;;s57;s58;s59;s60;s57s61;s29s58;s62;s61;s60;s59;s57;s1s29;;s70;s71;s72;s70s73;s70;s70;s72;s72;s73;s73;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1359404 0.0707744 0.0593190</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 769 775 778 779 782 MxSgAt= 82 MxSgA2= 82.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 755 770 770 771 775 MxSgAt= 82 MxSgA2= 82.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    82.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     83 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 13421770396 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 96.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 249 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">246 vectors produced by pass 0 Test12= 1.91D-13 1.00D-09 XBig12= 2.39D-01 9.40D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">245 vectors produced by pass 1 Test12= 1.91D-13 1.00D-09 XBig12= 2.08D-02 2.69D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">243 vectors produced by pass 2 Test12= 1.91D-13 1.00D-09 XBig12= 1.08D-03 5.16D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">243 vectors produced by pass 3 Test12= 1.91D-13 1.00D-09 XBig12= 1.85D-05 4.06D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">243 vectors produced by pass 4 Test12= 1.91D-13 1.00D-09 XBig12= 2.01D-07 3.26D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">243 vectors produced by pass 5 Test12= 1.91D-13 1.00D-09 XBig12= 1.58D-09 4.84D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">242 vectors produced by pass 6 Test12= 1.91D-13 1.00D-09 XBig12= 1.41D-11 4.86D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">93 vectors produced by pass 7 Test12= 1.91D-13 1.00D-09 XBig12= 1.34D-13 2.64D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">15 vectors produced by pass 8 Test12= 1.91D-13 1.00D-09 XBig12= 2.27D-15 2.95D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 9 Test12= 1.91D-13 1.00D-09 XBig12= 3.52D-16 1.08D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 9.50D-16</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1814 with 249 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">0.000 0.000 0.000 0.000 0.000 0.000</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">398.224 -9.581 400.185 19.331 -5.443 335.982</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="82">N C C C C C C C C C H H H H H H H H H H H H H H H H H H N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F Co C O C C C H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="82">14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 1 19 19 19 19 19 59 13 17 13 13 13 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.07369 -0.00743 -0.00715 0.00388 0.00447 -0.00018 0.00863 0.00983 0.01594 0.01548 -0.00017 -0.00018 0.00016 0.00028 0.00029 0.00006 0.00101 0.00113 0.00060 0.00070 0.00010 0.00025 0.00094 0.00084 -0.00031 -0.00031 -0.00027 -0.00028 0.00258 0.00212 -0.00009 -0.00058 0.00016 0.00016 0.00289 0.00473 0.00019 0.00030 0.00001 -0.00001 0.00001 0.00016 0.00000 -0.00000 0.00043 0.00050 0.00048 0.00061 -0.00003 -0.00005 0.00001 -0.00004 -0.00004 -0.00003 0.00006 0.00005 -0.00002 0.00748 -0.00008 0.00052 0.00009 0.00171 0.00071 0.00008 0.00003 0.00017 0.00027 0.04861 0.00000 -0.00005 -0.00001 -0.00003 0.00005 0.00011 0.00001 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">7.93606 -2.78289 -2.68036 1.45325 1.67429 -0.06852 3.23533 3.68359 5.97213 5.80090 -0.25113 -0.26653 0.24550 0.41369 0.43296 0.08661 1.50853 1.68009 0.89009 1.04909 0.15600 0.37658 1.40223 1.24975 -0.45653 -0.45725 -0.39985 -0.41881 0.27791 0.79627 -0.03353 -0.21826 0.05951 0.05931 1.08199 1.77389 0.07154 0.11360 0.01372 -0.00883 0.01463 0.24505 0.00638 -0.00411 0.63701 0.74538 0.72036 0.91399 -0.03738 -0.07488 0.01054 -0.06179 -0.05428 -0.04083 0.08302 0.07933 -0.00884 2.80391 -0.02939 0.19491 0.03495 0.64143 1.05654 0.11831 0.03845 0.23592 0.38355 68.18062 0.00170 -0.02009 0.00170 -0.01016 0.01867 0.04211 0.01875 0.02327 0.00984 0.00830 -0.00339 -0.00383 0.01095 0.02448</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">2.83178 -0.99300 -0.95642 0.51855 0.59743 -0.02445 1.15444 1.31440 2.13100 2.06991 -0.08961 -0.09510 0.08760 0.14761 0.15449 0.03090 0.53828 0.59950 0.31761 0.37434 0.05567 0.13437 0.50035 0.44594 -0.16290 -0.16316 -0.14268 -0.14944 0.09917 0.28413 -0.01196 -0.07788 0.02124 0.02116 0.38608 0.63297 0.02553 0.04053 0.00490 -0.00315 0.00522 0.08744 0.00228 -0.00147 0.22730 0.26597 0.25704 0.32613 -0.01334 -0.02672 0.00376 -0.02205 -0.01937 -0.01457 0.02962 0.02831 -0.00316 1.00051 -0.01049 0.06955 0.01247 0.22888 0.37700 0.04222 0.01372 0.08418 0.13686 24.32854 0.00061 -0.00717 0.00061 -0.00363 0.00666 0.01503 0.00669 0.00830 0.00351 0.00296 -0.00121 -0.00137 0.00391 0.00873</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">2.64718 -0.92827 -0.89407 0.48475 0.55848 -0.02286 1.07919 1.22871 1.99209 1.93497 -0.08377 -0.08890 0.08189 0.13799 0.14442 0.02889 0.50319 0.56042 0.29690 0.34994 0.05204 0.12561 0.46773 0.41687 -0.15228 -0.15252 -0.13338 -0.13970 0.09270 0.26561 -0.01118 -0.07280 0.01985 0.01978 0.36091 0.59171 0.02386 0.03789 0.00458 -0.00294 0.00488 0.08174 0.00213 -0.00137 0.21248 0.24863 0.24029 0.30487 -0.01247 -0.02498 0.00352 -0.02061 -0.01810 -0.01362 0.02769 0.02646 -0.00295 0.93528 -0.00980 0.06502 0.01166 0.21396 0.35242 0.03946 0.01283 0.07870 0.12794 22.74261 0.00057 -0.00670 0.00057 -0.00339 0.00623 0.01405 0.00625 0.00776 0.00328 0.00277 -0.00113 -0.00128 0.00365 0.00817</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="82">0.020120 -0.006150 0.014505 0.010827 0.020003 0.006272 -0.013034 0.013495 -0.015102 -0.013236 0.006102 0.014119 0.000414 0.005871 0.004016 0.002306 -0.006224 0.003075 -0.019063 -0.007198 -0.008763 0.017144 -0.005639 -0.001606 -0.005140 -0.003699 -0.008059 -0.008190 0.046961 -0.010914 -0.003965 -0.001754 0.000639 -0.000875 -0.007192 0.005846 -0.005329 -0.007107 0.001488 0.004048 -0.001677 -0.000257 -0.000036 -0.002051 -0.004570 -0.001261 -0.018616 -0.010140 0.000091 0.011834 -0.004804 -0.004963 -0.005833 -0.005508 -0.008967 -0.012925 0.018751 0.019434 0.007977 0.003844 0.003880 0.005134 0.038597 0.001577 0.002355 0.003101 0.003842 0.044458 0.791449 0.004460 0.002984 0.002408 0.004080 0.007860 0.004979 0.002582 0.001016 0.002116 0.000243 0.004863 0.003859 0.019056</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="82">0.123896 0.015318 -0.012931 -0.003306 -0.009299 -0.000903 -0.003142 -0.017286 0.034156 0.002155 -0.005009 -0.006847 0.001015 -0.003856 -0.001241 0.001599 0.000109 -0.006682 0.001343 -0.021495 -0.013358 -0.008358 0.007869 -0.002790 0.011121 0.005610 0.020268 0.000056 0.013421 0.014872 0.011923 0.004475 0.004011 0.004495 -0.003949 -0.007564 0.012526 0.010992 0.000807 0.000124 0.002894 0.002049 0.002082 0.005063 -0.001383 -0.003373 -0.012567 -0.020061 -0.008371 -0.010138 0.005143 0.003622 0.011292 0.009691 0.017802 0.015180 -0.006413 -0.006785 -0.003892 -0.002102 -0.001088 -0.000580 -0.012694 0.001671 -0.000539 -0.001669 -0.000748 0.046202 0.954898 -0.001991 -0.001879 -0.002500 -0.004785 -0.002944 -0.002301 -0.000849 -0.001579 -0.002342 -0.003044 -0.009945 0.000708 -0.006679</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="82">-0.144016 -0.009168 -0.001573 -0.007521 -0.010704 -0.005369 0.016176 0.003790 -0.019053 0.011081 -0.001093 -0.007272 -0.001430 -0.002015 -0.002775 -0.003906 0.006115 0.003608 0.017720 0.028693 0.022121 -0.008786 -0.002231 0.004396 -0.005981 -0.001912 -0.012209 0.008135 -0.060382 -0.003957 -0.007959 -0.002721 -0.004650 -0.003620 0.011141 0.001719 -0.007197 -0.003885 -0.002296 -0.004172 -0.001217 -0.001792 -0.002046 -0.003012 0.005953 0.004634 0.031183 0.030201 0.008280 -0.001697 -0.000338 0.001341 -0.005459 -0.004183 -0.008835 -0.002255 -0.012338 -0.012649 -0.004085 -0.001743 -0.002793 -0.004554 -0.025903 -0.003248 -0.001816 -0.001432 -0.003094 -0.090660 -1.746347 -0.002469 -0.001105 0.000091 0.000705 -0.004916 -0.002677 -0.001732 0.000564 0.000226 0.002801 0.005082 -0.004567 -0.012377</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="82">0.308246 -0.018129 -0.015362 -0.012977 -0.009717 -0.007061 -0.009905 0.002473 0.004515 -0.005588 -0.004834 -0.000070 -0.004846 -0.002946 -0.003392 -0.005968 -0.002361 0.001497 0.003664 0.002845 -0.004527 0.016213 -0.001680 -0.002697 -0.005391 -0.006394 0.003469 -0.003776 -0.024143 -0.011736 -0.018250 -0.005322 -0.007659 -0.004667 -0.008295 -0.014934 0.001631 -0.002497 -0.005543 -0.006347 -0.002891 -0.003949 -0.002898 -0.002745 -0.002028 -0.003941 -0.002381 -0.007868 -0.004827 -0.004882 0.001393 -0.001375 0.001511 -0.000522 0.013859 0.006563 0.011339 0.006467 -0.001211 0.001036 0.002253 0.006879 -0.020138 0.005293 0.001707 0.000668 -0.002543 0.124529 -0.424094 0.002329 0.000898 0.000663 0.003135 0.006956 0.001447 0.002097 0.000636 -0.000524 0.003091 0.000013 0.007463 0.010976</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="82">-0.282218 -0.009232 0.021880 -0.008659 0.003116 -0.000723 -0.008720 0.025917 -0.001719 0.005462 -0.009259 0.001302 -0.003532 0.004444 -0.000767 0.000662 -0.002514 0.010555 0.006379 0.024489 -0.015604 0.017641 -0.000705 0.006645 0.001151 0.003899 -0.000823 0.003218 0.010983 0.005186 -0.008357 0.002351 -0.002328 0.000220 0.011756 -0.018392 -0.000593 -0.000620 0.003406 -0.001803 0.001623 -0.001905 0.000220 -0.000020 0.003181 -0.006999 0.003258 -0.025092 0.013973 -0.014270 -0.000948 -0.001154 -0.000168 -0.000181 -0.006379 0.004483 0.005159 0.007884 0.003770 0.001288 0.001531 0.001911 0.012440 0.000366 0.000952 0.000716 0.002036 -0.016690 -0.263898 -0.001692 -0.002179 -0.003700 -0.008471 -0.005390 -0.000398 -0.000894 -0.002532 -0.003472 -0.006422 -0.014995 -0.003398 -0.003470</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="82">-0.341378 0.018667 -0.009369 0.005994 -0.000671 0.000301 0.023149 0.006177 0.001393 -0.025872 0.003013 -0.000409 0.004209 -0.001125 0.000416 -0.000510 0.009630 0.002156 0.031880 0.009268 0.008887 0.008323 0.005613 -0.004512 -0.001767 -0.006739 0.002075 -0.016034 -0.002161 -0.018484 0.013385 -0.004070 0.002833 -0.000378 -0.016097 0.011784 -0.010443 0.011951 -0.003274 0.001404 -0.003317 0.002578 -0.000314 0.000008 -0.007028 0.005629 -0.018182 0.012169 -0.006637 0.003541 -0.007007 0.007638 -0.002659 0.004537 -0.015361 0.019602 0.001757 0.002969 -0.000688 0.000015 0.000383 0.001622 -0.003424 0.000717 0.000305 0.000096 -0.000719 -0.012411 -0.661182 -0.000557 -0.000400 -0.000543 -0.002905 -0.003048 -0.000099 -0.000434 -0.000620 0.000338 -0.004032 -0.001032 -0.002756 -0.001435</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">0.2974 0.3948 0.8693 0.7737 -0.6332 0.0228 0.5594 0.6658 -0.4937</matrix>
                     <vector3 dictRef="g:coupling.au">-0.3956 -0.2405 0.6361</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.257 -9.274 24.532</vector3>
                     <vector3 dictRef="g:coupling.g">-5.444 -3.309 8.753</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.089 -3.093 8.183</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">-0.1245 -0.5205 0.8447 0.8893 0.319 0.3276 -0.44 0.792 0.4232</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0193 -0.0161 0.0354</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.591 -2.154 4.746</vector3>
                     <vector3 dictRef="g:coupling.g">-0.925 -0.769 1.693</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.864 -0.719 1.583</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">0.4516 0.8881 -0.0855 -0.443 0.3064 0.8425 0.7744 -0.3427 0.5318</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0198 -0.0165 0.0363</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.663 -2.212 4.875</vector3>
                     <vector3 dictRef="g:coupling.g">-0.95 -0.789 1.739</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.888 -0.738 1.626</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">-0.1192 -0.6866 0.7172 0.5785 0.539 0.6122 0.8069 -0.4879 -0.333</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0118 -0.0104 0.0222</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.586 -1.399 2.985</vector3>
                     <vector3 dictRef="g:coupling.g">-0.566 -0.499 1.065</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.529 -0.467 0.996</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">0.2999 0.9337 -0.1954 -0.031 0.2143 0.9763 0.9535 -0.2867 0.0932</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0123 -0.011 0.0232</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.648 -1.469 3.117</vector3>
                     <vector3 dictRef="g:coupling.g">-0.588 -0.524 1.112</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.55 -0.49 1.04</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.277 0.3698 0.8868 0.4451 0.7686 -0.4595 0.8515 -0.5221 -0.0483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0052 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.734 -0.694 1.428</vector3>
                     <vector3 dictRef="g:coupling.g">-0.262 -0.248 0.51</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.245 -0.232 0.476</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">0.5702 0.7506 -0.3339 0.7801 -0.3672 0.5066 -0.2576 0.5493 0.7949</matrix>
                     <vector3 dictRef="g:coupling.au">-0.021 -0.014 0.035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.813 -1.883 4.697</vector3>
                     <vector3 dictRef="g:coupling.g">-1.004 -0.672 1.676</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.938 -0.628 1.567</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3868 0.7146 -0.5828 -0.5215 0.6908 0.5009 0.7605 0.1102 0.6399</matrix>
                     <vector3 dictRef="g:coupling.au">-0.021 -0.0147 0.0357</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.816 -1.969 4.785</vector3>
                     <vector3 dictRef="g:coupling.g">-1.005 -0.703 1.707</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.939 -0.657 1.596</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">0.3859 -0.056 0.9208 0.9182 -0.0737 -0.3893 0.0897 0.9957 0.023</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0199 -0.0147 0.0346</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.665 -1.977 4.642</vector3>
                     <vector3 dictRef="g:coupling.g">-0.951 -0.706 1.656</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.889 -0.66 1.548</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1396 0.7705 0.622 0.9769 -0.0044 -0.2138 0.162 -0.6374 0.7533</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0197 -0.0144 0.0341</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.649 -1.933 4.582</vector3>
                     <vector3 dictRef="g:coupling.g">-0.945 -0.69 1.635</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.884 -0.645 1.529</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6056 0.2698 0.7486 0.0681 0.9198 -0.3865 0.7929 -0.285 -0.5386</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0075 -0.0066 0.0141</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.0 -3.539 7.539</vector3>
                     <vector3 dictRef="g:coupling.g">-1.427 -1.263 2.69</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.334 -1.18 2.515</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">-0.0508 0.4853 0.8729 0.0333 0.8743 -0.4842 0.9982 -0.0045 0.0606</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0066 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.042 -3.534 7.576</vector3>
                     <vector3 dictRef="g:coupling.g">-1.442 -1.261 2.703</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.348 -1.179 2.527</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0925 -0.6472 0.7567 0.8007 0.4034 0.443 -0.5919 0.6468 0.4809</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.004 0.0086</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.453 -2.124 4.577</vector3>
                     <vector3 dictRef="g:coupling.g">-0.875 -0.758 1.633</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.818 -0.708 1.527</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3173 0.9391 -0.132 -0.3382 0.2421 0.9094 0.8859 -0.244 0.3945</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0047 -0.004 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.504 -2.117 4.621</vector3>
                     <vector3 dictRef="g:coupling.g">-0.893 -0.755 1.649</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.835 -0.706 1.541</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3341 0.7972 -0.5029 0.3013 0.4152 0.8584 0.8931 -0.4383 -0.1015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0028 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.561 -1.517 3.077</vector3>
                     <vector3 dictRef="g:coupling.g">-0.557 -0.541 1.098</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.521 -0.506 1.026</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5926 0.5715 -0.5676 0.3483 0.4536 0.8203 0.7263 -0.6839 0.0697</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0039 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.178 -2.085 4.263</vector3>
                     <vector3 dictRef="g:coupling.g">-0.777 -0.744 1.521</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.727 -0.695 1.422</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">0.6239 0.6856 -0.3751 0.7631 -0.4308 0.4817 -0.1687 0.5868 0.792</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0065 0.0138</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.899 -3.457 7.355</vector3>
                     <vector3 dictRef="g:coupling.g">-1.391 -1.233 2.625</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.301 -1.153 2.454</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5127 0.6112 -0.603 -0.5095 0.7819 0.3593 0.691 0.123 0.7123</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0076 -0.0067 0.0142</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.03 -3.557 7.587</vector3>
                     <vector3 dictRef="g:coupling.g">-1.438 -1.269 2.707</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.344 -1.187 2.531</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">0.2586 0.7455 -0.6143 0.959 -0.2745 0.0705 0.1161 0.6073 0.7859</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0237 -0.0196 0.0433</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.621 -10.481 23.102</vector3>
                     <vector3 dictRef="g:coupling.g">-4.504 -3.74 8.243</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.21 -3.496 7.706</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2779 0.915 -0.2924 0.852 -0.3754 -0.365 0.4437 0.1477 0.8839</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0236 -0.0189 0.0425</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.587 -10.107 22.694</vector3>
                     <vector3 dictRef="g:coupling.g">-4.492 -3.606 8.098</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.199 -3.371 7.57</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">0.6442 0.76 0.086 0.6644 -0.6117 0.4294 -0.379 0.2194 0.899</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0162 -0.0147 0.0309</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.638 -7.833 16.47</vector3>
                     <vector3 dictRef="g:coupling.g">-3.082 -2.795 5.877</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.881 -2.613 5.494</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">-0.4286 -0.0594 0.9016 -0.3815 0.9164 -0.121 0.819 0.3958 0.4154</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0177 -0.0162 0.0339</vector3>
                     <vector3 dictRef="g:coupling.mhz">-9.455 -8.647 18.102</vector3>
                     <vector3 dictRef="g:coupling.g">-3.374 -3.085 6.459</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.154 -2.884 6.038</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">0.9931 0.1161 0.0135 0.0346 -0.4028 0.9146 -0.1116 0.9079 0.4041</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0047 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.119 -2.523 5.642</vector3>
                     <vector3 dictRef="g:coupling.g">-1.113 -0.9 2.013</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.04 -0.842 1.882</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8022 -0.144 -0.5795 0.323 0.9209 0.2183 0.5022 -0.3623 0.7852</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0059 -0.0048 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.16 -2.564 5.724</vector3>
                     <vector3 dictRef="g:coupling.g">-1.128 -0.915 2.042</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.054 -0.855 1.909</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8264 0.1929 -0.529 0.4826 0.2413 0.8419 -0.29 0.9511 -0.1064</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0058 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.807 -3.109 6.916</vector3>
                     <vector3 dictRef="g:coupling.g">-1.358 -1.109 2.468</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.27 -1.037 2.307</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.908 0.3048 -0.2875 0.0842 0.5393 0.8379 -0.4104 0.785 -0.464</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0059 0.0129</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.777 -3.125 6.903</vector3>
                     <vector3 dictRef="g:coupling.g">-1.348 -1.115 2.463</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.26 -1.043 2.302</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2412 -0.0865 0.9666 0.9633 -0.0992 -0.2492 0.1175 0.9913 0.0594</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0082 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.723 -4.377 11.1</vector3>
                     <vector3 dictRef="g:coupling.g">-2.399 -1.562 3.961</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.242 -1.46 3.702</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2542 0.7851 0.5648 0.9535 -0.1056 -0.2824 0.162 -0.6103 0.7754</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0127 -0.0087 0.0214</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.777 -4.655 11.433</vector3>
                     <vector3 dictRef="g:coupling.g">-2.418 -1.661 4.08</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.261 -1.553 3.814</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1016 -0.0041 0.9948 0.4547 0.8892 0.0501 0.8848 -0.4574 0.0885</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0615 0.001 0.0605</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.372 0.037 2.335</vector3>
                     <vector3 dictRef="g:coupling.g">-0.846 0.013 0.833</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.791 0.012 0.779</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.6313 0.5528 0.544 0.7167 -0.1479 -0.6815 -0.2962 0.8201 -0.4896</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 -0.0134 0.0301</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.244 -1.801 4.045</vector3>
                     <vector3 dictRef="g:coupling.g">-0.801 -0.643 1.443</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.748 -0.601 1.349</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7777 0.5994 -0.1896 0.3751 -0.2003 0.9051 -0.5045 0.775 0.3806</matrix>
                     <vector3 dictRef="g:coupling.au">-0.016 -0.0144 0.0304</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.146 -1.93 4.076</vector3>
                     <vector3 dictRef="g:coupling.g">-0.766 -0.689 1.454</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.716 -0.644 1.36</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">0.8757 0.4802 -0.0499 -0.1338 0.3408 0.9306 -0.4639 0.8082 -0.3627</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0046 0.0094</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.645 -0.611 1.256</vector3>
                     <vector3 dictRef="g:coupling.g">-0.23 -0.218 0.448</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.215 -0.204 0.419</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6787 0.3529 0.644 -0.4082 -0.5478 0.7303 -0.6105 0.7586 0.2278</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0055 0.011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.745 -0.735 1.48</vector3>
                     <vector3 dictRef="g:coupling.g">-0.266 -0.262 0.528</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.249 -0.245 0.494</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">-0.0352 0.0262 0.999 0.8652 0.5012 0.0174 -0.5002 0.8649 -0.0403</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0036 0.0072</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.488 -0.48 0.968</vector3>
                     <vector3 dictRef="g:coupling.g">-0.174 -0.171 0.345</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.163 -0.16 0.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4047 0.8465 0.3459 0.8298 -0.181 -0.5279 0.3842 -0.5007 0.7757</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0145 -0.0129 0.0274</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.945 -1.726 3.671</vector3>
                     <vector3 dictRef="g:coupling.g">-0.694 -0.616 1.31</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.649 -0.576 1.224</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5559 0.8309 0.0229 0.4812 -0.3442 0.8062 0.6778 -0.4372 -0.5912</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0172 -0.0143 0.0315</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.312 -1.917 4.23</vector3>
                     <vector3 dictRef="g:coupling.g">-0.825 -0.684 1.509</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.771 -0.64 1.411</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0161 0.3967 0.9178 0.9969 -0.0641 0.0452 0.0768 0.9157 -0.3945</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0117 -0.0055 0.0172</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.57 -0.733 2.303</vector3>
                     <vector3 dictRef="g:coupling.g">-0.56 -0.261 0.822</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.524 -0.244 0.768</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">-0.1973 -0.4911 0.8485 0.9753 -0.0109 0.2205 -0.099 0.871 0.4812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0072 0.0179</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.43 -0.969 2.399</vector3>
                     <vector3 dictRef="g:coupling.g">-0.51 -0.346 0.856</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.477 -0.323 0.8</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">0.5097 0.7743 0.3749 -0.5416 -0.0498 0.8392 0.6685 -0.6308 0.394</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0044 -0.0043 0.0087</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.362 -2.294 4.656</vector3>
                     <vector3 dictRef="g:coupling.g">-0.843 -0.819 1.661</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.788 -0.765 1.553</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.309 -0.6254 0.7165 0.5255 0.5156 0.6767 0.7927 -0.5856 -0.1693</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.465 -2.402 4.867</vector3>
                     <vector3 dictRef="g:coupling.g">-0.88 -0.857 1.737</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.822 -0.801 1.624</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8368 0.1067 -0.537 0.3841 0.5847 0.7146 -0.3902 0.8042 -0.4483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.647 -1.632 3.279</vector3>
                     <vector3 dictRef="g:coupling.g">-0.588 -0.582 1.17</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.549 -0.544 1.094</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">0.7647 0.6327 -0.122 0.3242 -0.2142 0.9214 -0.5569 0.7441 0.3689</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.0031 0.0063</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.719 -1.634 3.352</vector3>
                     <vector3 dictRef="g:coupling.g">-0.613 -0.583 1.196</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.573 -0.545 1.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0962 0.0081 0.9953 0.8146 0.5752 0.074 -0.572 0.8179 -0.0619</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0021 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.104 -1.101 2.205</vector3>
                     <vector3 dictRef="g:coupling.g">-0.394 -0.393 0.787</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.368 -0.367 0.735</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">0.4265 0.144 0.8929 0.8449 0.2889 -0.4502 -0.3228 0.9465 0.0015</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.003 0.006</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.612 -1.589 3.201</vector3>
                     <vector3 dictRef="g:coupling.g">-0.575 -0.567 1.142</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.538 -0.53 1.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3754 0.8352 0.402 0.8969 -0.2179 -0.3848 0.2337 -0.505 0.8309</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0054 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.029 -2.904 5.933</vector3>
                     <vector3 dictRef="g:coupling.g">-1.081 -1.036 2.117</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.01 -0.969 1.979</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">0.4498 0.8783 -0.1622 0.7334 -0.2595 0.6283 -0.5097 0.4016 0.7609</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0059 0.0123</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.432 -3.127 6.559</vector3>
                     <vector3 dictRef="g:coupling.g">-1.224 -1.116 2.34</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.145 -1.043 2.188</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">0.6647 0.7165 0.2116 0.744 -0.609 -0.2751 0.0683 -0.3403 0.9378</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0201 -0.0179 0.038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.749 -9.536 20.284</vector3>
                     <vector3 dictRef="g:coupling.g">-3.835 -3.403 7.238</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.585 -3.181 6.766</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">0.6133 0.7825 0.1071 0.6642 -0.5844 0.4661 -0.4273 0.2147 0.8782</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0246 -0.0208 0.0454</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.105 -11.11 24.215</vector3>
                     <vector3 dictRef="g:coupling.g">-4.676 -3.964 8.641</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.371 -3.706 8.077</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1074 0.9112 0.3977 0.8099 0.3122 -0.4966 0.5766 -0.2688 0.7715</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0103 0.021</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.709 -5.515 11.224</vector3>
                     <vector3 dictRef="g:coupling.g">-2.037 -1.968 4.005</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.904 -1.84 3.744</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1059 0.875 -0.4723 0.5484 0.4476 0.7063 0.8295 -0.1842 -0.5273</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0105 0.022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.113 -5.619 11.732</vector3>
                     <vector3 dictRef="g:coupling.g">-2.181 -2.005 4.186</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.039 -1.874 3.913</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0146 0.5651 0.8249 0.9936 -0.0843 0.0754 0.1122 0.8207 -0.5602</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.005 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.733 -2.665 5.398</vector3>
                     <vector3 dictRef="g:coupling.g">-0.975 -0.951 1.926</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.912 -0.889 1.801</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2904 -0.6498 0.7024 0.9498 -0.1068 0.2939 -0.116 0.7525 0.6483</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0052 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.8 -2.756 5.556</vector3>
                     <vector3 dictRef="g:coupling.g">-0.999 -0.983 1.983</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.934 -0.919 1.853</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8857 -0.1452 -0.4409 0.4563 0.097 0.8845 0.0857 0.9846 -0.1522</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0058 0.0118</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.2 -3.115 6.314</vector3>
                     <vector3 dictRef="g:coupling.g">-1.142 -1.111 2.253</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.067 -1.039 2.106</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6434 -0.1981 0.7394 0.7648 0.2083 -0.6097 -0.0333 0.9578 0.2855</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0055 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.964 -2.938 5.902</vector3>
                     <vector3 dictRef="g:coupling.g">-1.058 -1.048 2.106</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.989 -0.98 1.969</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">0.0414 0.4007 0.9153 0.9324 -0.3447 0.1088 0.3591 0.8489 -0.3879</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 -0.0148 0.0307</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.456 -7.916 16.372</vector3>
                     <vector3 dictRef="g:coupling.g">-3.017 -2.825 5.842</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.821 -2.64 5.461</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2717 -0.4815 0.8333 0.9445 -0.2994 0.135 0.1845 0.8237 0.5361</matrix>
                     <vector3 dictRef="g:coupling.au">-0.015 -0.0144 0.0294</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.026 -7.664 15.69</vector3>
                     <vector3 dictRef="g:coupling.g">-2.864 -2.735 5.599</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.677 -2.557 5.234</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">-0.1688 0.0271 0.9853 -0.3445 0.9349 -0.0848 0.9235 0.3537 0.1485</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0132 -0.0108 0.0239</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.768 -1.443 3.21</vector3>
                     <vector3 dictRef="g:coupling.g">-0.631 -0.515 1.146</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.59 -0.481 1.071</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">-0.1817 -0.2096 0.9608 -0.268 0.9506 0.1567 0.9461 0.229 0.2289</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0148 -0.0081 0.0229</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.984 -1.089 3.074</vector3>
                     <vector3 dictRef="g:coupling.g">-0.708 -0.389 1.097</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.662 -0.363 1.025</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2431 0.2563 0.9355 0.1672 0.9611 -0.2199 0.9555 -0.1029 0.2765</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0039 0.0092</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.705 -0.529 1.234</vector3>
                     <vector3 dictRef="g:coupling.g">-0.252 -0.189 0.44</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.235 -0.177 0.412</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2374 0.8561 0.459 -0.1049 -0.4923 0.8641 0.9657 0.157 0.2067</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0024 -0.0019 0.0043</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.319 -0.256 0.575</vector3>
                     <vector3 dictRef="g:coupling.g">-0.114 -0.091 0.205</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.107 -0.085 0.192</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2369 0.0797 0.9683 -0.3214 0.9341 -0.1556 0.9168 0.3481 0.1957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0019 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.421 -0.259 0.679</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.092 0.242</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.086 0.227</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">-0.3734 0.7296 -0.5729 -0.437 0.4064 0.8024 0.8183 0.55 0.167</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.0048 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.721 -0.641 1.362</vector3>
                     <vector3 dictRef="g:coupling.g">-0.257 -0.229 0.486</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.241 -0.214 0.454</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">-0.1927 -0.0336 0.9807 0.3079 0.9469 0.0929 0.9317 -0.3199 0.1721</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0282 -0.0196 0.0478</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.062 -10.446 25.508</vector3>
                     <vector3 dictRef="g:coupling.g">-5.375 -3.727 9.102</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.024 -3.484 8.509</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.6122 0.6519 -0.4474 -0.3662 0.2677 0.8912 0.7008 0.7095 0.0748</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0032 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.905 -1.599 3.503</vector3>
                     <vector3 dictRef="g:coupling.g">-0.68 -0.57 1.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.635 -0.533 1.168</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2405 0.0779 0.9675 -0.3802 0.9095 -0.1677 0.8931 0.4082 0.1891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.002 -0.0013 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.018 -0.658 1.676</vector3>
                     <vector3 dictRef="g:coupling.g">-0.363 -0.235 0.598</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.34 -0.219 0.559</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1374 0.9905 0.0094 -0.1482 -0.0299 0.9885 0.9794 0.1345 0.1509</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0015 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.884 -0.775 1.659</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.276 0.592</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.295 -0.258 0.553</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2583 0.013 0.966 0.3789 0.9212 0.0889 0.8887 -0.389 0.2428</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0019 0.0055</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.832 -0.936 2.768</vector3>
                     <vector3 dictRef="g:coupling.g">-0.654 -0.334 0.988</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.611 -0.312 0.923</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.209 -0.1002 0.9728 -0.6796 0.7004 0.2182 0.7032 0.7067 -0.0782</matrix>
                     <vector3 dictRef="g:coupling.au">-0.093 -0.0785 0.1715</vector3>
                     <vector3 dictRef="g:coupling.mhz">-46.69 -39.429 86.12</vector3>
                     <vector3 dictRef="g:coupling.g">-16.66 -14.069 30.73</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.574 -13.152 28.726</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1297 0.2384 0.9625 0.817 0.5244 -0.24 -0.5619 0.8174 -0.1267</matrix>
                     <vector3 dictRef="g:coupling.au">-1.9457 0.5968 1.3489</vector3>
                     <vector3 dictRef="g:coupling.mhz">-245.697 75.358 170.338</vector3>
                     <vector3 dictRef="g:coupling.g">-87.671 26.89 60.781</vector3>
                     <vector3 dictRef="g:coupling.ten">-81.956 25.137 56.819</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1799 0.1415 0.9735 -0.3232 0.9432 -0.0774 0.9291 0.3007 -0.2154</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0029 -0.0027 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.384 -0.368 0.752</vector3>
                     <vector3 dictRef="g:coupling.g">-0.137 -0.131 0.268</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.128 -0.123 0.251</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2418 0.5622 0.7909 -0.3491 0.8109 -0.4697 0.9053 0.1625 -0.3924</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.002 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.149 0.147 -0.296</vector3>
                     <vector3 dictRef="g:coupling.g">0.053 0.053 -0.106</vector3>
                     <vector3 dictRef="g:coupling.ten">0.05 0.049 -0.099</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</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">0.4358 0.5677 0.6984 -0.4113 0.8158 -0.4065 0.8006 0.1101 -0.589</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0026 0.0052</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.357 -0.344 0.701</vector3>
                     <vector3 dictRef="g:coupling.g">-0.127 -0.123 0.25</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.119 -0.115 0.234</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4873 0.4299 0.7601 -0.4517 0.869 -0.202 0.7474 0.2449 -0.6176</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0064 -0.0057 0.0121</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.855 -0.77 1.625</vector3>
                     <vector3 dictRef="g:coupling.g">-0.305 -0.275 0.58</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.285 -0.257 0.542</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0884 0.4839 0.8707 -0.5224 0.7667 -0.3731 0.8481 0.4219 -0.3205</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0062 0.0134</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.96 -0.832 1.792</vector3>
                     <vector3 dictRef="g:coupling.g">-0.343 -0.297 0.64</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.32 -0.277 0.598</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0169 0.1808 0.9834 -0.1942 0.9654 -0.1741 0.9808 0.188 -0.0514</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0027 -0.0026 0.0053</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.442 -1.374 2.815</vector3>
                     <vector3 dictRef="g:coupling.g">-0.514 -0.49 1.005</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.481 -0.458 0.939</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1025 0.1959 0.9752 -0.4461 0.8853 -0.131 0.8891 0.4217 -0.1781</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.021 -0.983 2.004</vector3>
                     <vector3 dictRef="g:coupling.g">-0.364 -0.351 0.715</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.341 -0.328 0.668</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4697 0.5822 0.6636 -0.502 0.7945 -0.3417 0.7262 0.1727 -0.6655</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0017 0.0035</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.946 -0.915 1.861</vector3>
                     <vector3 dictRef="g:coupling.g">-0.337 -0.326 0.664</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.315 -0.305 0.621</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5301 0.5886 0.6104 -0.303 0.8038 -0.5119 0.7919 -0.0864 -0.6045</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0024 0.0048</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.314 -1.259 2.573</vector3>
                     <vector3 dictRef="g:coupling.g">-0.469 -0.449 0.918</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.438 -0.42 0.858</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4012 0.646 0.6494 0.7022 -0.6721 0.2349 -0.5882 -0.3618 0.7233</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0049 0.01</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.762 -2.595 5.357</vector3>
                     <vector3 dictRef="g:coupling.g">-0.986 -0.926 1.912</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.921 -0.866 1.787</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5004 0.6921 0.5203 -0.5042 0.7214 -0.4747 -0.7039 -0.0248 0.7099</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0107 -0.0093 0.02</vector3>
                     <vector3 dictRef="g:coupling.mhz">-5.715 -4.949 10.664</vector3>
                     <vector3 dictRef="g:coupling.g">-2.039 -1.766 3.805</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.906 -1.651 3.557</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2079 0.1699 0.9633 -0.6301 0.7765 -0.001 0.7482 0.6067 -0.2685</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0053 0.0111</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.087 -2.852 5.939</vector3>
                     <vector3 dictRef="g:coupling.g">-1.102 -1.018 2.119</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.03 -0.951 1.981</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">1.57373536e+00 8.97603294e-01 7.39786123e-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="82">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="82">7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 6 6 6 6 6 1 9 9 9 9 9 27 6 8 6 6 6 1 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000309997 0.000779041 0.001272533</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000030053 -0.001608680 -0.000786644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000410096 -0.001241214 -0.001580750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002295947 -0.001869864 -0.000083222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001720588 -0.000918924 -0.000351671</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206367 0.000173576 0.000120880</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002665362 -0.002084829 -0.000278151</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000995244 0.000347637 -0.002128021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000063263 0.000239078 0.000003219</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000078913 0.000029060 0.000136468</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004791693 -0.011198491 -0.005963505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003720928 -0.008464914 -0.006011336</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000157684 -0.000122674 -0.000076460</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000176309 -0.000142700 -0.000111322</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000264056 0.000346705 0.000135414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000074567 0.000035889 0.000020834</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154885 -0.000067382 -0.000083728</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000108756 -0.000040657 0.000193684</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101502 0.000101215 -0.000099250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000010932 -0.000033232 0.000017365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007066182 -0.006586500 -0.001112314</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001522283 -0.000018973 -0.005898756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000092563 0.000059097 -0.000043655</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000102472 0.000000443 0.000037835</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009761 0.000079855 0.000072745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000078285 0.000045642 -0.000001388</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000031782 -0.000059300 -0.000033396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000079205 0.000109098 0.000058542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000330545 0.000431854 -0.000121969</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000130926 0.000088219 -0.000098659</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098999 -0.000079701 -0.000040715</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000100323 -0.000069306 0.000137405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000026093 -0.000026173 0.000010673</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000012025 0.000308827 0.000058617</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000089019 0.000252121 0.000095147</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045913 0.000059906 0.000052224</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000138861 -0.000420080 -0.000040656</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000057815 -0.000046651 0.000013215</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000062139 -0.000013338 -0.000042361</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000066239 0.000053513 0.000112883</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035199 0.000051025 -0.000073187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000071533 -0.000143245 -0.000001450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000063005 -0.000118857 -0.000009668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000074237 -0.000011236 -0.000097842</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000032434 -0.000049656 0.000095176</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000076952 0.000016065 0.000092885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000466230 -0.000227362 -0.000032255</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022530 -0.000162420 -0.000072099</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000035643 -0.000074307 -0.000005459</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000028954 0.000051827 -0.000026466</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000008875 0.000063444 0.000177501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015358 -0.000040291 0.000057750</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005432 -0.000014717 -0.000157222</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000014349 0.000002195 -0.000015421</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001875513 0.000051837 -0.000222463</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000200815 0.000044590 0.000048554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000269100 -0.000122616 -0.000054405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000322425 0.000179752 0.000068443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000072168 0.000065659 0.000030670</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000345933 0.000045587 0.000072326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000204869 -0.000388270 -0.000071885</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000077648 0.000000441 -0.000017748</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000475060 -0.000282045 0.000011042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000058390 0.000179276 0.000050393</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000198864 0.000219829 0.000018600</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000277512 0.000041634 -0.000046036</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144428 0.000020072 -0.000030428</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000373659 0.000401732 0.000252999</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000248449 -0.000296509 -0.000268906</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.021422972 0.008675926 0.001335022</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012194254 -0.001121616 -0.006088303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.014402346 -0.003879084 0.017199576</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.021826536 -0.003872689 0.008652836</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011045741 0.012606953 -0.015838438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007599051 0.009643739 0.008989356</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002196187 -0.014197689 -0.006367609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000263508 -0.009686695 -0.012551668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005478959 0.013367770 0.003092589</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009555194 -0.007573998 -0.007772203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007739371 0.028938860 0.009287339</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008517292 -0.012829997 -0.000835392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001120052 0.011997894 0.023561743</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.028938860</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004898415</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7625</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7621</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7624</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7622</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l502.footer2">
                  <scalar dataType="xsd:double" dictRef="cc:spincontamination">3.7623</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">-1922.62802277240</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802927360</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006501203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802967034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000396734</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968034</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968525</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000004903</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968598</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000730</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968631</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000333</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968655</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000236</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968701</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000466</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968771</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968812</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000416</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968846</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000332</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968866</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968887</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000206</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000080</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968900</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968905</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000030</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000052</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000008</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000004</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000016</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000028</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968897</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000065</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968903</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000058</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968906</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000026</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968898</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000076</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000035</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968904</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">-1922.62802968908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000034</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968908</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000002</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000039</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000007</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000010</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000000</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968912</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000019</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968907</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000045</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1922.62802969</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">40</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="ssquared">
                        <list cmlx:templateRef="ssquared">
                           <scalar dataType="xsd:double" dictRef="g:ssquared">3.7623</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.853490825989e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.489620662048e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.921325643134e+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">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     2117101 IEndB=     2117101 NGot= 13421772800 MDV= 13420351316</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 13420351316 LenY= 13419659924</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 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">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="82">N C C C C C C C C C H H H H H H H H H H H H H H H H H H N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F Co C O C C C H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="82">14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 1 19 19 19 19 19 59 13 17 13 13 13 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.07583 -0.00745 -0.00723 0.00392 0.00473 -0.00020 0.00799 0.01219 0.01626 0.01516 -0.00016 -0.00017 0.00014 0.00034 0.00028 0.00005 0.00082 0.00149 0.00048 0.00088 0.00005 0.00045 0.00099 0.00083 -0.00031 -0.00030 -0.00027 -0.00028 0.00166 0.00256 0.00025 -0.00069 0.00019 0.00018 0.00346 0.00427 -0.00004 0.00024 0.00001 -0.00000 0.00003 0.00020 -0.00000 -0.00000 0.00053 0.00042 0.00059 0.00055 -0.00001 -0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00007 0.00004 -0.00013 0.00665 0.00002 0.00047 0.00008 0.00153 0.00043 0.00003 0.00002 0.00015 0.00022 0.04784 0.00000 0.00000 0.00001 -0.00004 -0.00024 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00002 0.00007 0.00001 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">8.16729 -2.79035 -2.71067 1.46998 1.77084 -0.07648 2.99512 4.56868 6.09453 5.68099 -0.24156 -0.25609 0.21251 0.51081 0.42040 0.06984 1.22458 2.22340 0.71979 1.31587 0.07471 0.67398 1.47328 1.23072 -0.46606 -0.44366 -0.40196 -0.41192 0.17920 0.95815 0.09367 -0.25688 0.07277 0.06885 1.29784 1.60160 -0.01574 0.08823 0.01830 -0.00479 0.04192 0.29890 -0.00048 -0.00491 0.79573 0.62904 0.88572 0.82590 -0.01884 -0.07972 0.01187 -0.03677 -0.02771 -0.02996 0.09709 0.05573 -0.04769 2.49258 0.00580 0.17576 0.02962 0.57245 0.64435 0.04652 0.03494 0.21490 0.31106 67.09990 0.00173 0.00015 -0.00160 -0.01338 -0.09086 -0.00412 -0.00069 -0.00104 0.02413 0.00556 0.02871 0.10028 0.00780 0.00666</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">2.91429 -0.99567 -0.96724 0.52453 0.63188 -0.02729 1.06873 1.63022 2.17468 2.02712 -0.08619 -0.09138 0.07583 0.18227 0.15001 0.02492 0.43696 0.79337 0.25684 0.46954 0.02666 0.24049 0.52570 0.43915 -0.16630 -0.15831 -0.14343 -0.14698 0.06394 0.34189 0.03342 -0.09166 0.02597 0.02457 0.46310 0.57149 -0.00562 0.03148 0.00653 -0.00171 0.01496 0.10666 -0.00017 -0.00175 0.28393 0.22446 0.31605 0.29470 -0.00672 -0.02845 0.00424 -0.01312 -0.00989 -0.01069 0.03464 0.01989 -0.01702 0.88942 0.00207 0.06271 0.01057 0.20426 0.22992 0.01660 0.01247 0.07668 0.11099 23.94291 0.00062 0.00005 -0.00057 -0.00477 -0.03242 -0.00147 -0.00025 -0.00037 0.00861 0.00198 0.01025 0.03578 0.00278 0.00238</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">2.72431 -0.93076 -0.90418 0.49033 0.59069 -0.02551 0.99906 1.52395 2.03292 1.89497 -0.08057 -0.08542 0.07089 0.17039 0.14023 0.02330 0.40848 0.74165 0.24010 0.43893 0.02492 0.22481 0.49143 0.41052 -0.15546 -0.14799 -0.13408 -0.13740 0.05977 0.31960 0.03124 -0.08569 0.02427 0.02297 0.43291 0.53424 -0.00525 0.02943 0.00610 -0.00160 0.01398 0.09970 -0.00016 -0.00164 0.26543 0.20983 0.29544 0.27549 -0.00628 -0.02659 0.00396 -0.01227 -0.00924 -0.00999 0.03238 0.01859 -0.01591 0.83144 0.00193 0.05863 0.00988 0.19095 0.21493 0.01552 0.01165 0.07168 0.10376 22.38212 0.00058 0.00005 -0.00053 -0.00446 -0.03031 -0.00137 -0.00023 -0.00035 0.00805 0.00185 0.00958 0.03345 0.00260 0.00222</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="82">-0.029558 -0.008524 0.018841 0.008821 0.020761 0.006009 -0.013887 0.020155 -0.015390 -0.011869 0.004068 0.014628 -0.000343 0.006802 0.003828 0.002357 -0.006394 0.005200 -0.016809 -0.003037 -0.010806 0.021592 -0.005749 -0.000394 -0.005246 -0.002964 -0.008015 -0.007737 0.032593 -0.012093 -0.003622 -0.002130 0.000919 -0.000927 -0.009768 0.006758 -0.005738 -0.007465 0.001003 0.004182 -0.001911 -0.000066 -0.000065 -0.002005 -0.005301 -0.000592 -0.020468 -0.008275 -0.001949 0.012907 -0.004643 -0.004676 -0.005589 -0.005204 -0.007886 -0.012430 0.018793 0.018811 0.007226 0.003757 0.003690 0.004996 0.036992 0.001807 0.002184 0.003006 0.003577 0.056488 0.573047 0.003236 0.002916 0.001581 0.002507 0.003836 0.003772 0.001821 0.000566 0.000515 -0.000743 0.008370 0.001608 0.005995</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="82">0.049110 0.019150 -0.014356 -0.001514 -0.009246 -0.000678 0.001056 -0.018293 0.033921 -0.002475 -0.003932 -0.007212 0.002131 -0.004103 -0.001096 0.001568 0.001952 -0.006546 0.005992 -0.021302 -0.010553 -0.007508 0.008864 -0.003506 0.011040 0.004396 0.020171 -0.002460 0.020829 0.016299 0.011901 0.004631 0.003962 0.004463 -0.002578 -0.007420 0.013235 0.010701 0.000976 0.000164 0.003048 0.001988 0.002074 0.004955 -0.001150 -0.003235 -0.012713 -0.019086 -0.008428 -0.010104 0.005523 0.003447 0.010946 0.009066 0.018829 0.014097 -0.006840 -0.007335 -0.004192 -0.002230 -0.001175 -0.000537 -0.012795 0.001500 -0.000567 -0.001677 -0.001071 0.031863 0.906290 -0.001844 -0.002415 -0.002929 -0.003660 -0.001556 -0.001894 -0.001051 -0.001681 -0.003149 -0.001973 -0.010270 -0.000196 -0.001316</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="82">-0.019552 -0.010626 -0.004485 -0.007307 -0.011515 -0.005331 0.012831 -0.001862 -0.018532 0.014344 -0.000136 -0.007416 -0.001788 -0.002700 -0.002732 -0.003925 0.004442 0.001345 0.010817 0.024340 0.021359 -0.014084 -0.003115 0.003901 -0.005793 -0.001432 -0.012156 0.010197 -0.053422 -0.004206 -0.008280 -0.002501 -0.004881 -0.003535 0.012346 0.000662 -0.007497 -0.003236 -0.001978 -0.004346 -0.001137 -0.001922 -0.002009 -0.002949 0.006451 0.003826 0.033181 0.027360 0.010377 -0.002804 -0.000880 0.001229 -0.005358 -0.003863 -0.010943 -0.001667 -0.011953 -0.011476 -0.003034 -0.001528 -0.002514 -0.004459 -0.024196 -0.003307 -0.001617 -0.001329 -0.002506 -0.088350 -1.479337 -0.001392 -0.000501 0.001348 0.001153 -0.002281 -0.001878 -0.000770 0.001115 0.002634 0.002716 0.001899 -0.001412 -0.004679</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="82">0.251761 -0.016427 -0.014949 -0.013429 -0.010049 -0.007228 -0.007315 0.004655 0.005424 -0.007500 -0.005477 -0.000251 -0.004763 -0.002656 -0.003505 -0.005956 -0.001531 0.002874 0.006718 0.006148 -0.004729 0.020121 -0.001013 -0.002499 -0.005197 -0.006632 0.004084 -0.004785 -0.029880 -0.010543 -0.018342 -0.005008 -0.007786 -0.004596 -0.008014 -0.014720 0.002251 -0.002691 -0.005447 -0.006415 -0.002690 -0.004007 -0.002869 -0.002684 -0.001520 -0.004107 -0.000857 -0.008039 -0.004875 -0.005190 0.002009 -0.001676 0.001486 -0.000813 0.014860 0.005276 0.011709 0.005050 -0.000968 0.001104 0.002339 0.006798 -0.022441 0.005299 0.001727 0.000648 -0.002381 0.125761 -0.536955 0.001348 0.000221 0.000652 0.004152 0.003872 0.000987 0.000988 0.000664 -0.000456 0.003636 0.005944 0.002965 0.006100</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="82">-0.328475 -0.007674 0.021678 -0.008442 0.001402 -0.001032 -0.004313 0.025812 -0.002630 0.008586 -0.008929 -0.001021 -0.003073 0.003989 -0.001048 0.000735 -0.001161 0.010736 0.008738 0.027893 -0.011324 0.014391 -0.000266 0.007404 0.001551 0.004641 -0.001501 0.005059 0.009670 0.004378 -0.008249 0.002258 -0.002083 0.000308 0.010541 -0.017500 -0.000309 -0.001039 0.003547 -0.001374 0.001522 -0.001800 0.000309 -0.000004 0.002235 -0.007078 -0.001297 -0.025143 0.013808 -0.013876 -0.001246 -0.001418 -0.000137 -0.000269 -0.005279 0.003662 0.006058 0.009741 0.004865 0.001701 0.001914 0.002198 0.015170 0.000314 0.001149 0.001045 0.002690 -0.029210 -0.394797 -0.002165 -0.003224 -0.004521 -0.008066 -0.003357 -0.001212 -0.001406 -0.002722 -0.004661 -0.005950 -0.018191 -0.002074 -0.002099</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="82">-0.383301 0.017937 -0.007107 0.006647 0.000032 0.000499 0.024246 0.007105 -0.004140 -0.023736 0.003973 -0.000462 0.004309 -0.000649 0.000594 -0.000565 0.009898 0.003011 0.030536 0.013170 0.012072 0.006685 0.004722 -0.003709 -0.003024 -0.006815 -0.000985 -0.014942 -0.002147 -0.019169 0.012938 -0.004271 0.002464 -0.000546 -0.018438 0.010966 -0.009472 0.011400 -0.003627 0.001093 -0.003432 0.002350 -0.000447 -0.000052 -0.007667 0.005318 -0.021242 0.012027 -0.007849 0.003445 -0.006705 0.007328 -0.002091 0.004491 -0.012366 0.018506 0.002046 0.003400 -0.000839 0.000092 0.000528 0.001996 -0.004835 0.000707 0.000395 0.000145 -0.000914 -0.022203 -0.716979 -0.000568 -0.000221 -0.000759 -0.004343 -0.001803 -0.000226 -0.000450 -0.000788 0.000428 -0.005198 -0.006466 -0.001554 -0.001229</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3938 0.4577 0.7972 0.759 -0.6511 -0.0011 0.5185 0.6055 -0.6038</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4019 -0.245 0.6469</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.5 -9.451 24.95</vector3>
                     <vector3 dictRef="g:coupling.g">-5.531 -3.372 8.903</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.17 -3.152 8.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">-0.0105 -0.4287 0.9034 0.9234 0.3426 0.1733 -0.3837 0.836 0.3923</matrix>
                     <vector3 dictRef="g:coupling.au">-0.019 -0.0161 0.0351</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.556 -2.155 4.711</vector3>
                     <vector3 dictRef="g:coupling.g">-0.912 -0.769 1.681</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.853 -0.719 1.571</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">0.4622 0.8509 -0.2498 -0.3329 0.4276 0.8405 0.8219 -0.3053 0.4809</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0204 -0.0167 0.0371</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.736 -2.239 4.976</vector3>
                     <vector3 dictRef="g:coupling.g">-0.976 -0.799 1.775</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.913 -0.747 1.66</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">-0.0921 -0.627 0.7736 0.6316 0.5638 0.5322 0.7698 -0.5376 -0.344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0117 -0.0103 0.022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.568 -1.38 2.948</vector3>
                     <vector3 dictRef="g:coupling.g">-0.56 -0.492 1.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.523 -0.46 0.983</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">0.2784 0.8628 -0.4221 0.09 0.4141 0.9058 0.9562 -0.2902 0.0376</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0125 -0.0114 0.0239</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.678 -1.525 3.203</vector3>
                     <vector3 dictRef="g:coupling.g">-0.599 -0.544 1.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.56 -0.509 1.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3477 0.4352 0.8305 0.415 0.7229 -0.5525 0.8408 -0.5367 -0.0708</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0052 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.738 -0.699 1.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.263 -0.249 0.513</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.246 -0.233 0.479</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">0.5335 0.7121 -0.4564 0.8293 -0.3344 0.4477 -0.1662 0.6173 0.769</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 -0.0133 0.0332</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.679 -1.78 4.459</vector3>
                     <vector3 dictRef="g:coupling.g">-0.956 -0.635 1.591</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.893 -0.594 1.487</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2974 0.7244 -0.6219 -0.4856 0.6756 0.5547 0.822 0.137 0.5527</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0225 -0.0158 0.0383</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.017 -2.121 5.138</vector3>
                     <vector3 dictRef="g:coupling.g">-1.076 -0.757 1.833</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.006 -0.707 1.714</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">0.4744 0.0198 0.8801 0.8733 -0.1369 -0.4676 0.1112 0.9904 -0.0822</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 -0.0148 0.0349</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.69 -1.99 4.68</vector3>
                     <vector3 dictRef="g:coupling.g">-0.96 -0.71 1.67</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.897 -0.664 1.561</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2232 0.8239 0.521 0.9447 -0.0509 -0.3241 0.2405 -0.5645 0.7896</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0195 -0.0144 0.0339</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.619 -1.934 4.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.934 -0.69 1.624</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.874 -0.645 1.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6748 0.3043 0.6724 0.0652 0.8829 -0.465 0.7351 -0.3576 -0.576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0064 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.895 -3.43 7.325</vector3>
                     <vector3 dictRef="g:coupling.g">-1.39 -1.224 2.614</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.299 -1.144 2.443</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">0.0428 0.6109 0.7906 -0.0198 0.7916 -0.6107 0.9989 -0.0105 -0.046</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0068 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.177 -3.655 7.831</vector3>
                     <vector3 dictRef="g:coupling.g">-1.49 -1.304 2.794</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.393 -1.219 2.612</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0069 -0.5378 0.843 0.8426 0.4571 0.2847 -0.5385 0.7084 0.4563</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.004 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.434 -2.116 4.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.869 -0.755 1.624</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.812 -0.706 1.518</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3146 0.8934 -0.3207 -0.2292 0.3993 0.8877 0.9211 -0.2058 0.3304</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.004 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.564 -2.146 4.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.915 -0.766 1.68</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.855 -0.716 1.571</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2756 0.7228 -0.6337 0.3906 0.5182 0.7609 0.8784 -0.4572 -0.1395</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0029 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.576 -1.529 3.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.562 -0.545 1.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.526 -0.51 1.036</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5359 -0.4958 0.6834 0.4271 0.5391 0.726 0.7283 -0.6809 0.0771</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0039 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.183 -2.087 4.27</vector3>
                     <vector3 dictRef="g:coupling.g">-0.779 -0.745 1.524</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.728 -0.696 1.424</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">0.6048 0.633 -0.4833 0.7907 -0.4049 0.4592 -0.095 0.6599 0.7454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0063 0.0134</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.771 -3.353 7.124</vector3>
                     <vector3 dictRef="g:coupling.g">-1.346 -1.196 2.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.258 -1.118 2.376</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4358 -0.5787 0.6894 -0.4965 0.7934 0.3522 0.7507 0.1888 0.633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.007 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.252 -3.739 7.991</vector3>
                     <vector3 dictRef="g:coupling.g">-1.517 -1.334 2.851</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.418 -1.247 2.665</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">-0.2581 -0.6775 0.6888 0.948 -0.315 0.0454 0.1862 0.6647 0.7236</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0225 -0.0186 0.0411</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.001 -9.936 21.938</vector3>
                     <vector3 dictRef="g:coupling.g">-4.282 -3.546 7.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.003 -3.314 7.318</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1876 0.9176 -0.3504 0.8383 -0.3355 -0.4297 0.5119 0.2132 0.8322</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0251 -0.0198 0.0449</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.379 -10.562 23.941</vector3>
                     <vector3 dictRef="g:coupling.g">-4.774 -3.769 8.543</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.463 -3.523 7.986</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">0.6667 0.7443 -0.039 0.6853 -0.5916 0.4246 -0.2929 0.3098 0.9045</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 -0.0137 0.0292</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.229 -7.331 15.559</vector3>
                     <vector3 dictRef="g:coupling.g">-2.936 -2.616 5.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.745 -2.445 5.19</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">-0.4112 0.1982 0.8897 -0.325 0.8801 -0.3462 0.8517 0.4315 0.2975</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0192 -0.0176 0.0368</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.269 -9.373 19.642</vector3>
                     <vector3 dictRef="g:coupling.g">-3.664 -3.345 7.009</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.425 -3.127 6.552</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">0.9952 0.0846 -0.0498 0.0746 -0.3219 0.9438 -0.0639 0.943 0.3267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0047 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.106 -2.532 5.639</vector3>
                     <vector3 dictRef="g:coupling.g">-1.108 -0.904 2.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.036 -0.845 1.881</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7518 -0.187 -0.6323 0.3311 0.9364 0.1167 0.5702 -0.2971 0.7659</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0049 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.201 -2.589 5.79</vector3>
                     <vector3 dictRef="g:coupling.g">-1.142 -0.924 2.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.068 -0.864 1.931</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7986 0.1298 -0.5877 0.5321 0.3041 0.7902 -0.2813 0.9438 -0.1737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0059 0.0131</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.859 -3.155 7.014</vector3>
                     <vector3 dictRef="g:coupling.g">-1.377 -1.126 2.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.287 -1.052 2.34</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8799 0.2802 -0.3837 0.1456 0.6097 0.7792 -0.4522 0.7415 -0.4957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0059 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.788 -3.146 6.934</vector3>
                     <vector3 dictRef="g:coupling.g">-1.352 -1.123 2.474</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.263 -1.05 2.313</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.317 -0.011 0.9484 0.9377 -0.1462 -0.3152 0.1421 0.9892 -0.0361</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0081 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.747 -4.347 11.094</vector3>
                     <vector3 dictRef="g:coupling.g">-2.408 -1.551 3.959</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.251 -1.45 3.701</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3153 0.8256 0.4679 0.9214 -0.1482 -0.3593 0.2273 -0.5444 0.8074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0128 -0.0089 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.806 -4.77 11.576</vector3>
                     <vector3 dictRef="g:coupling.g">-2.429 -1.702 4.131</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.27 -1.591 3.861</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1164 -0.0178 0.993 0.6229 0.7775 0.087 0.7736 -0.6287 0.0793</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0545 -0.0034 0.0579</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.103 -0.129 2.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.75 -0.046 0.796</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.701 -0.043 0.744</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.6167 0.53 0.5821 0.7447 -0.1531 -0.6495 -0.2551 0.8341 -0.4891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 -0.0137 0.0308</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.284 -1.844 4.128</vector3>
                     <vector3 dictRef="g:coupling.g">-0.815 -0.658 1.473</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.762 -0.615 1.377</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7862 0.5961 -0.1627 0.347 -0.2082 0.9145 -0.5113 0.7754 0.3705</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 -0.0144 0.0302</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.123 -1.926 4.049</vector3>
                     <vector3 dictRef="g:coupling.g">-0.758 -0.687 1.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.708 -0.643 1.351</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">0.8771 0.4794 0.0293 -0.2059 0.3202 0.9247 -0.4339 0.8171 -0.3796</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0045 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.643 -0.602 1.245</vector3>
                     <vector3 dictRef="g:coupling.g">-0.229 -0.215 0.444</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.214 -0.201 0.415</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5057 0.196 0.8402 0.5964 0.6243 -0.5046 -0.6234 0.7562 0.1988</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0055 0.011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.746 -0.734 1.48</vector3>
                     <vector3 dictRef="g:coupling.g">-0.266 -0.262 0.528</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.249 -0.245 0.494</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">0.23 0.1963 0.9532 0.8372 0.4595 -0.2966 -0.4962 0.8662 -0.0587</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0036 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.479 -0.478 0.957</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.17 0.341</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.159 0.319</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4888 0.8008 0.346 0.8112 -0.2713 -0.518 0.321 -0.5339 0.7823</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 -0.0138 0.0293</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.071 -1.854 3.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.739 -0.662 1.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.691 -0.619 1.309</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5351 0.8447 0.0058 0.4797 -0.3096 0.821 0.6954 -0.4366 -0.5708</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 -0.0137 0.0304</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.237 -1.838 4.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.798 -0.656 1.454</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.746 -0.613 1.359</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0985 0.3672 0.9249 0.9905 -0.0537 0.1268 0.0963 0.9286 -0.3584</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0059 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.506 -0.792 2.298</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 -0.282 0.82</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 -0.264 0.767</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">-0.2062 -0.4976 0.8425 0.9718 -0.0038 0.2356 -0.114 0.8674 0.4844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0077 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.304 -1.034 2.338</vector3>
                     <vector3 dictRef="g:coupling.g">-0.465 -0.369 0.834</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.435 -0.345 0.78</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">0.5145 0.7674 0.3826 -0.5714 -0.0258 0.8203 -0.6394 0.6406 -0.4252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0043 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.393 -2.313 4.705</vector3>
                     <vector3 dictRef="g:coupling.g">-0.854 -0.825 1.679</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.798 -0.771 1.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2974 -0.5722 0.7643 0.523 0.572 0.6318 0.7987 -0.5876 -0.1292</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.47 -2.398 4.868</vector3>
                     <vector3 dictRef="g:coupling.g">-0.882 -0.855 1.737</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.824 -0.8 1.624</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8977 0.1646 -0.4087 0.2574 0.5569 0.7897 -0.3576 0.8141 -0.4576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.652 -1.634 3.286</vector3>
                     <vector3 dictRef="g:coupling.g">-0.59 -0.583 1.173</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.551 -0.545 1.096</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">0.7661 0.6361 -0.092 0.2866 -0.21 0.9347 -0.5753 0.7425 0.3432</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.003 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.695 -1.602 3.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.605 -0.572 1.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.566 -0.534 1.1</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5701 0.4688 0.6747 -0.5935 -0.3329 0.7328 -0.5681 0.8182 -0.0884</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0021 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.098 -1.097 2.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.392 -0.392 0.783</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.366 -0.366 0.732</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">0.4326 0.1525 0.8886 0.8419 0.2843 -0.4587 -0.3226 0.9465 -0.0054</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0029 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.58 -1.552 3.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.564 -0.554 1.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.527 -0.518 1.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4324 0.7999 0.4162 0.8878 -0.2971 -0.3514 0.1574 -0.5215 0.8386</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0057 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.181 -3.029 6.21</vector3>
                     <vector3 dictRef="g:coupling.g">-1.135 -1.081 2.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.061 -1.01 2.071</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">0.4748 0.871 -0.1262 0.691 -0.2802 0.6663 -0.545 0.4036 0.7349</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0058 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.331 -3.068 6.4</vector3>
                     <vector3 dictRef="g:coupling.g">-1.189 -1.095 2.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.111 -1.023 2.135</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6271 0.722 0.2924 0.7788 -0.5881 -0.2181 -0.0144 -0.3645 0.9311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0221 -0.0195 0.0415</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.77 -10.382 22.152</vector3>
                     <vector3 dictRef="g:coupling.g">-4.2 -3.704 7.904</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.926 -3.463 7.389</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">0.5963 0.7957 0.1066 0.6631 -0.563 0.4933 -0.4526 0.2235 0.8633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0235 -0.0202 0.0437</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.537 -10.755 23.292</vector3>
                     <vector3 dictRef="g:coupling.g">-4.474 -3.838 8.311</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.182 -3.587 7.769</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1978 0.8746 0.4427 0.8312 0.389 -0.3972 0.5196 -0.2894 0.8039</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0108 0.0221</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.028 -5.778 11.806</vector3>
                     <vector3 dictRef="g:coupling.g">-2.151 -2.062 4.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.011 -1.927 3.938</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1121 0.8498 -0.515 0.5192 0.492 0.6988 0.8473 -0.1891 -0.4964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0107 0.0222</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.14 -5.702 11.842</vector3>
                     <vector3 dictRef="g:coupling.g">-2.191 -2.035 4.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.048 -1.902 3.95</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1891 0.549 0.8141 0.9692 -0.0291 0.2447 0.158 0.8353 -0.5266</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.005 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.727 -2.677 5.405</vector3>
                     <vector3 dictRef="g:coupling.g">-0.973 -0.955 1.929</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.91 -0.893 1.803</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2295 -0.66 0.7153 0.9621 -0.0427 0.2693 -0.1472 0.75 0.6448</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.005 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.709 -2.667 5.376</vector3>
                     <vector3 dictRef="g:coupling.g">-0.967 -0.952 1.918</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.904 -0.89 1.793</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9186 -0.1286 -0.3738 0.3854 0.0815 0.9191 0.0878 0.9883 -0.1244</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0056 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.063 -2.988 6.051</vector3>
                     <vector3 dictRef="g:coupling.g">-1.093 -1.066 2.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.022 -0.997 2.019</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4664 -0.2401 0.8513 0.8829 0.1855 -0.4314 -0.0544 0.9529 0.2985</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0052 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.815 -2.798 5.613</vector3>
                     <vector3 dictRef="g:coupling.g">-1.005 -0.998 2.003</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.939 -0.933 1.872</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">-0.0744 0.3671 0.9272 0.9198 -0.334 0.206 0.3853 0.8681 -0.3128</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 -0.0145 0.0299</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.225 -7.718 15.943</vector3>
                     <vector3 dictRef="g:coupling.g">-2.935 -2.754 5.689</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.744 -2.574 5.318</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2849 -0.4901 0.8238 0.9452 -0.2864 0.1565 0.1593 0.8233 0.5449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0139 -0.0134 0.0274</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.439 -7.162 14.601</vector3>
                     <vector3 dictRef="g:coupling.g">-2.655 -2.555 5.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.482 -2.389 4.87</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">-0.2164 0.0866 0.9725 -0.3303 0.9308 -0.1564 0.9187 0.355 0.1728</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0131 -0.0113 0.0245</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.76 -1.522 3.282</vector3>
                     <vector3 dictRef="g:coupling.g">-0.628 -0.543 1.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.587 -0.508 1.095</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">-0.2304 -0.2683 0.9354 -0.2541 0.9445 0.2083 0.9393 0.1897 0.2858</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 -0.0079 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.993 -1.066 3.059</vector3>
                     <vector3 dictRef="g:coupling.g">-0.711 -0.38 1.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.665 -0.356 1.02</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3003 0.4307 0.8511 0.2361 0.898 -0.3712 0.9242 -0.0895 0.3714</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0041 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.694 -0.55 1.245</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.196 0.444</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.184 0.415</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2559 0.8972 0.3598 -0.1871 -0.4111 0.8922 0.9484 0.161 0.2731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0019 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.337 -0.259 0.595</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.092 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.086 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3075 0.1162 0.9444 -0.3058 0.9278 -0.2137 0.9011 0.3546 0.2498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.412 -0.278 0.69</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.099 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.093 0.23</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">-0.3004 0.6801 -0.6687 -0.5031 0.4826 0.7169 0.8103 0.5518 0.1972</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0047 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.738 -0.625 1.363</vector3>
                     <vector3 dictRef="g:coupling.g">-0.263 -0.223 0.486</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.246 -0.209 0.455</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">-0.2462 -0.0566 0.9676 0.3246 0.9358 0.1373 0.9132 -0.3479 0.2121</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0278 -0.0213 0.0491</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.819 -11.359 26.178</vector3>
                     <vector3 dictRef="g:coupling.g">-5.288 -4.053 9.341</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.943 -3.789 8.732</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5684 0.6352 -0.5229 -0.4084 0.3339 0.8495 0.7142 0.6965 0.0696</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0032 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.921 -1.597 3.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.685 -0.57 1.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.641 -0.533 1.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.313 0.1218 0.9419 -0.362 0.9016 -0.2369 0.8781 0.4151 0.2381</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0014 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.978 -0.685 1.663</vector3>
                     <vector3 dictRef="g:coupling.g">-0.349 -0.244 0.593</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.229 0.555</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1309 0.9913 -0.0169 -0.221 -0.0126 0.9752 0.9665 0.1314 0.2207</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.886 -0.787 1.674</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.281 0.597</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.296 -0.263 0.558</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3522 0.0068 0.9359 0.3375 0.9336 0.1203 0.873 -0.3582 0.3311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.002 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.77 -1.029 2.8</vector3>
                     <vector3 dictRef="g:coupling.g">-0.632 -0.367 0.999</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.591 -0.343 0.934</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2677 -0.0983 0.9585 -0.6231 0.7411 0.25 0.7349 0.6642 -0.1372</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0942 -0.0814 0.1756</vector3>
                     <vector3 dictRef="g:coupling.mhz">-47.327 -40.864 88.191</vector3>
                     <vector3 dictRef="g:coupling.g">-16.887 -14.581 31.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.786 -13.631 29.417</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.221 0.2908 0.9309 0.8303 0.4446 -0.336 -0.5116 0.8472 -0.1432</matrix>
                     <vector3 dictRef="g:coupling.au">-1.797 0.4453 1.3517</vector3>
                     <vector3 dictRef="g:coupling.mhz">-226.924 56.228 170.696</vector3>
                     <vector3 dictRef="g:coupling.g">-80.972 20.064 60.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-75.694 18.756 56.938</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2561 0.382 0.888 -0.3386 0.8959 -0.2877 0.9054 0.227 -0.3588</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0022 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.291 0.595</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.104 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3557 0.6762 0.6451 -0.3755 0.7355 -0.564 0.8558 0.0416 -0.5156</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.182 0.171 -0.352</vector3>
                     <vector3 dictRef="g:coupling.g">0.065 0.061 -0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">0.061 0.057 -0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</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">0.468 0.6632 0.584 -0.5247 0.7403 -0.4203 0.7111 0.1097 -0.6945</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.003 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.421 -0.397 0.818</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.142 0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.133 0.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4355 0.5044 0.7456 -0.5859 0.7876 -0.1906 0.6834 0.3539 -0.6385</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0057 0.0122</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.872 -0.765 1.636</vector3>
                     <vector3 dictRef="g:coupling.g">-0.311 -0.273 0.584</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.291 -0.255 0.546</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2344 0.3308 0.9141 -0.5163 0.8391 -0.1713 0.8237 0.4319 -0.3674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0036 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.509 -0.479 0.988</vector3>
                     <vector3 dictRef="g:coupling.g">-0.182 -0.171 0.353</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.17 -0.16 0.33</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.143 0.3015 0.9427 -0.2148 0.9392 -0.2678 0.9661 0.1642 -0.1991</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0021 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.138 -1.097 2.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.406 -0.391 0.798</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.38 -0.366 0.746</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2636 0.3953 0.8799 -0.3947 0.8765 -0.2755 0.8802 0.2747 -0.3871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0014 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.744 -0.722 1.466</vector3>
                     <vector3 dictRef="g:coupling.g">-0.265 -0.258 0.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.248 -0.241 0.489</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5159 0.5946 0.6166 -0.5483 0.7823 -0.2956 -0.6582 -0.1856 0.7296</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.026 -0.986 2.012</vector3>
                     <vector3 dictRef="g:coupling.g">-0.366 -0.352 0.718</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.342 -0.329 0.671</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6051 0.6713 0.4279 -0.4956 0.7383 -0.4574 -0.623 0.0647 0.7795</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0031 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.754 -1.658 3.412</vector3>
                     <vector3 dictRef="g:coupling.g">-0.626 -0.592 1.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.585 -0.553 1.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3694 0.6358 0.6778 0.7637 -0.6232 0.1685 -0.5295 -0.4554 0.7157</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.005 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.883 -2.68 5.563</vector3>
                     <vector3 dictRef="g:coupling.g">-1.029 -0.956 1.985</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.962 -0.894 1.855</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4429 0.5335 0.7206 -0.5054 0.8124 -0.2909 0.7406 0.2354 -0.6294</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0141 -0.0117 0.0257</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.506 -6.217 13.723</vector3>
                     <vector3 dictRef="g:coupling.g">-2.678 -2.218 4.897</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.504 -2.074 4.578</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2201 0.3368 0.9155 -0.6328 0.7635 -0.1287 0.7423 0.551 -0.3812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.324 -1.276 2.6</vector3>
                     <vector3 dictRef="g:coupling.g">-0.473 -0.455 0.928</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.442 -0.425 0.867</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2110228.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  1 07:41:35 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">4-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.07606199e+00 1.37082119e+00 7.23774104e-01</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">5.2768 3.4843 1.8397</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5855</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-262.3877 -233.9321 -226.9050</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5828 -3.2788 -0.2865</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.3127 7.1428 14.1699 -0.5828 -3.2788 -0.2865</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.1479 0.2624 -1.1334 22.6467 55.4353 88.8508 -16.9079 -1.6089 -9.0864 -21.7186</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15461.4205 -6871.8417 -3343.1336 242.5213 15.6917 -13.9658 2.1994 57.8174 -5.7962 -3628.4979 -3032.0219 -1671.7976 -120.7762 -27.3042 77.4505</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="642">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="643">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="642">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|Beta|Orbitals:</array>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="643">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
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                        inline="InChI=1S/C15H19F5N.C9H18N.C4H8O.Co/c1-14(2)6-5-7-15(3,4)21(14)22-13-11(19)9(17)8(16)10(18)12(13)20;1-8(2)6-5-7-9(3,4)10-8;1-2-4-5-3-1;/h5-7H2,1-4H3;5-7H2,1-4H3;1-4H2;/q;-1;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,37,36,38,34,32,33,61,60,62,59,57,58,30,31,65,66,64,67,68,29,63;7,9,8,10,6,4,5,2,3,1;73,74,72,70,71;69/E:(1,2,3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20);(1,2,3,4)(6,7)(8,9);(1,2)(3,4);/CRV:8.3,9.3,10.3,11.3,12.3,13.3,22.2;10-1;;/rA:82NCCCCCCCCCHHHHHHHHHHHHHHHHHHN4CCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3H2FFFFFCoCOCCCHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s2;s3;s4;s5;s4;s5;s6;s6;s7;s8;s7;s8;s7;s8;s9;s10;s9;s10;s9;s10;;s29;s29;s30;s31;s32s33;s30;s31;s30;s31;s32;s33;s32;s33;s34;s34;s35;s36;s35;s36;s35;s36;s37;s38;s37;s38;s37;s38;;s57;s58;s59;s60;s57s61;s29s58;s62;s61;s60;s59;s57;s1s29;;s70;s71;s72;s70s73;s70;s70;s72;s72;s73;s73;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</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">removing the second imaginary freq from TS, fix CH, NH, from disp_f2.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 12 12 12 12 12 1 19 19 19 19 19 59 12 16 12 12 12 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="82">14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 58.9331978 12.0000000 15.9949146 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="82">2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 0 1 1 1 1 1 1 7 0 0 0 0 0 1 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="82">-4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -4.5500000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -6.7500000 -15.1200000 -3.6000000 -5.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000 -1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /ichec/packages/gaussian/09e01/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "CoTMP2-fix-ts_tight-ts3-NITHF.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="88">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 21 22 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 57 57 57 58 58 59 59 60 60 61 61 62 70 70 70 70 71 72 72 72 73 73 73 74 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="88">2 3 69 4 7 9 5 8 10 6 11 13 6 12 14 15 16 17 19 21 18 20 22 23 25 27 24 26 28 80 82 80 82 30 31 63 69 32 35 37 33 36 38 34 39 41 34 40 42 43 44 45 47 49 46 48 50 51 53 55 52 54 56 58 62 68 59 63 60 67 61 66 62 65 64 71 74 75 76 72 73 77 78 74 79 80 81 82</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="88">1.4771 1.4743 1.8325 1.5425 1.5352 1.5435 1.5394 1.5342 1.5441 1.5241 1.0946 1.0961 1.5243 1.0972 1.0965 1.0941 1.0966 1.0942 1.0974 1.0944 1.0944 1.0997 1.097 1.0951 1.0909 1.0926 1.0954 1.0903 1.0946 2.4187 2.5329 2.3034 2.3278 1.4911 1.4927 1.3181 1.9979 1.5417 1.5356 1.5404 1.5414 1.5368 1.5424 1.5282 1.0951 1.0963 1.5288 1.097 1.0965 1.0946 1.0967 1.0943 1.0971 1.0927 1.0939 1.1007 1.0918 1.0953 1.0898 1.0956 1.0948 1.0901 1.0929 1.3725 1.3856 1.3888 1.38 1.3994 1.3907 1.3549 1.3914 1.3377 1.3895 1.3352 1.3382 1.4219 1.5483 1.0927 1.0986 1.4165 1.5262 1.1018 1.0927 1.5405 1.0921 1.096 1.0931 1.0932</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="88">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="170">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="170">2 2 3 1 1 1 4 4 7 1 1 1 5 5 8 2 2 2 6 6 11 3 3 3 6 6 12 4 4 4 5 5 15 2 2 2 17 17 19 3 3 3 18 18 20 2 2 2 23 23 25 3 3 3 24 24 26 4 5 7 8 30 30 30 31 31 63 29 29 29 32 32 35 29 29 29 33 33 36 30 30 30 34 34 39 31 31 31 34 34 40 32 32 32 33 33 43 30 30 30 45 45 47 31 31 31 46 46 48 30 30 30 51 51 53 31 31 31 52 52 54 58 58 62 57 57 59 58 58 60 59 59 61 60 60 62 57 57 61 71 71 71 74 74 75 70 71 71 71 73 73 77 72 72 72 74 74 79 70 70 70 73 73 81 11 11 21 12 12 22</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="170">1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 12 21 22 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 57 57 57 58 58 58 59 59 59 60 60 60 61 61 61 62 62 62 70 70 70 70 70 70 71 72 72 72 72 72 72 73 73 73 73 73 73 74 74 74 74 74 74 80 80 80 82 82 82</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="170">3 69 69 4 7 9 7 9 9 5 8 10 8 10 10 6 11 13 11 13 13 6 12 14 12 14 14 5 15 16 15 16 16 17 19 21 19 21 21 18 20 22 20 22 22 23 25 27 25 27 27 24 26 28 26 28 28 80 82 80 82 31 63 69 63 69 69 32 35 37 35 37 37 33 36 38 36 38 38 34 39 41 39 41 41 34 40 42 40 42 42 33 43 44 43 44 44 45 47 49 47 49 49 46 48 50 48 50 50 51 53 55 53 55 55 52 54 56 54 56 56 62 68 68 59 63 63 60 67 67 61 66 66 62 65 65 61 64 64 74 75 76 75 76 76 72 73 77 78 77 78 78 74 79 80 79 80 80 73 81 82 81 82 82 21 73 73 22 74 74</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="170">119.1436 122.3799 118.2604 111.4875 107.6884 111.7743 107.7382 110.2728 107.6853 111.2005 107.0916 112.2094 108.6251 110.6662 106.8224 113.5011 108.9836 108.8008 107.4857 110.817 107.0339 112.3792 108.4404 109.2112 108.2611 111.0886 107.2918 109.1705 109.4557 110.9583 109.9133 110.651 106.6595 110.4772 112.0291 110.677 106.7892 107.6971 109.0007 111.0851 111.079 111.0644 106.4241 108.0071 109.0162 109.9215 112.2988 110.5743 107.2914 108.3972 108.2227 110.1215 112.8607 109.9236 107.3826 108.5474 107.8723 125.4751 149.9999 131.5391 144.1103 117.0633 104.4802 116.0185 104.3384 115.8831 94.5725 109.9597 106.8594 113.1526 108.7079 110.7448 107.2162 109.1539 106.8093 114.482 109.0817 110.0084 107.1337 113.2042 108.3043 109.0698 108.5542 110.4423 107.059 112.4077 108.468 109.2787 108.7873 110.6022 107.1328 110.4858 109.4929 110.5685 109.6283 110.457 106.1091 110.2857 110.9327 111.733 107.0192 108.0742 108.6341 110.2296 111.4824 111.7928 106.8465 108.0719 108.2267 109.7645 113.2381 110.5408 107.2113 107.9358 107.9592 109.5882 113.1359 111.3267 106.943 107.9832 107.6426 125.7349 118.1733 116.0917 114.5564 114.6463 130.7746 123.3729 120.1001 116.5269 119.2271 121.5775 119.1953 119.6716 120.1753 120.1532 117.4351 122.2851 120.2798 106.7943 107.3426 109.7602 113.4968 110.8816 108.4619 106.7761 104.3534 110.5097 107.9624 111.0338 114.3372 108.5363 102.2662 112.8536 109.8052 113.1413 110.1758 108.4822 103.484 110.7956 111.8884 111.395 111.9087 107.423 60.1083 112.4367 124.5047 60.8117 99.8228 140.3377</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="170">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="4">A171 A172 A173 A174</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="4">29 1 29 1</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="4">63 69 63 69</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="4">58 29 58 29</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="4">2 19 2 19</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="4">-1 -1 -2 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">170.5284</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="4">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">184.5205</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">176.5262</scalar>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">194.458</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="275">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="275">3 3 3 69 69 69 2 2 2 69 69 69 2 2 2 3 3 3 1 1 1 7 7 7 9 9 9 1 1 1 4 4 4 9 9 9 1 1 1 4 4 4 7 7 7 1 1 1 8 8 8 10 10 10 1 1 1 5 5 5 10 10 10 1 1 1 5 5 5 8 8 8 2 2 2 11 11 11 13 13 13 2 6 13 3 3 3 12 12 12 14 14 14 3 6 14 2 17 19 3 18 20 4 4 5 5 7 7 8 8 31 31 31 63 63 63 69 69 69 30 30 30 63 63 63 69 69 69 30 30 31 31 69 69 29 29 29 35 35 35 37 37 37 29 29 29 32 32 32 37 37 37 29 29 29 32 32 32 35 35 35 29 29 29 36 36 36 38 38 38 29 29 29 33 33 33 38 38 38 29 29 29 33 33 33 36 36 36 30 30 30 39 39 39 41 41 41 31 31 31 40 40 40 42 42 42 62 62 68 68 58 58 68 68 57 57 63 63 58 58 67 67 59 59 66 66 60 60 65 65 74 75 76 71 71 71 75 75 75 76 76 76 70 70 70 71 71 71 77 77 77 78 78 78 72 72 72 79 79 79 80 80 80 72 72 74 74 79 79 70 70 73 73 81 81</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="275">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 8 8 8 11 11 12 12 21 21 22 22 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 31 32 32 32 32 32 32 32 32 32 33 33 33 33 33 33 33 33 33 57 57 57 57 57 57 57 57 58 58 58 58 59 59 59 59 60 60 60 60 61 61 61 61 70 70 70 70 70 70 70 70 70 70 70 70 71 71 71 72 72 72 72 72 72 72 72 72 73 73 73 73 73 73 73 73 73 73 73 73 73 73 73 74 74 74 74 74 74</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="275">2 2 2 2 2 2 3 3 3 3 3 3 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 6 6 6 6 6 6 6 6 6 11 11 11 6 6 6 6 6 6 6 6 6 12 12 12 21 21 21 22 22 22 80 80 82 82 80 80 82 82 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 58 58 58 58 58 58 32 32 32 32 32 32 32 32 32 35 35 35 35 35 35 35 35 35 37 37 37 37 37 37 37 37 37 33 33 33 33 33 33 33 33 33 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 58 58 58 58 62 62 62 62 59 59 59 59 60 60 60 60 61 61 61 61 62 62 62 62 71 71 71 74 74 74 74 74 74 74 74 74 72 72 72 73 73 73 73 73 73 73 73 73 74 74 74 74 74 74 74 74 74 80 80 80 80 80 80 82 82 82 82 82 82</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="275">4 7 9 4 7 9 5 8 10 5 8 10 30 31 63 30 31 63 6 11 13 6 11 13 6 11 13 17 19 21 17 19 21 17 19 21 23 25 27 23 25 27 23 25 27 6 12 14 6 12 14 6 12 14 18 20 22 18 20 22 18 20 22 24 26 28 24 26 28 24 26 28 5 15 16 5 15 16 5 15 16 80 80 80 4 15 16 4 15 16 4 15 16 82 82 82 80 80 80 82 82 82 21 73 22 74 11 73 12 74 32 35 37 32 35 37 32 35 37 33 36 38 33 36 38 33 36 38 57 59 57 59 57 59 34 39 41 34 39 41 34 39 41 45 47 49 45 47 49 45 47 49 51 53 55 51 53 55 51 53 55 34 40 42 34 40 42 34 40 42 46 48 50 46 48 50 46 48 50 52 54 56 52 54 56 52 54 56 33 43 44 33 43 44 33 43 44 32 43 44 32 43 44 32 43 44 59 63 59 63 61 64 61 64 60 67 60 67 61 66 61 66 62 65 62 65 57 64 57 64 72 72 72 73 81 82 73 81 82 73 81 82 73 77 78 74 79 80 74 79 80 74 79 80 70 81 82 70 81 82 70 81 82 11 21 11 21 11 21 12 22 12 22 12 22</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="275">-43.9592 -161.9427 79.9741 141.4772 23.4937 -94.5895 45.9864 164.5186 -78.572 -139.2254 -20.6931 96.2163 -69.5547 152.467 40.2799 107.4829 -30.4953 -142.6824 47.8254 -71.9155 171.7021 165.7789 46.0381 -70.3443 -76.9522 163.307 46.9246 179.7744 -61.2974 60.5804 59.3978 178.3261 -59.7961 -59.5377 59.3906 -178.7317 168.6627 -71.9748 49.0194 -66.724 52.6385 173.6327 50.5777 169.9402 -69.0656 -51.5788 68.0582 -175.3268 -169.1846 -49.5475 67.0675 73.8452 -166.5177 -49.9027 -175.0114 66.7346 -54.7766 -54.8207 -173.0747 65.4142 64.584 -53.67 -175.1812 -166.5051 73.5108 -46.9587 68.6414 -51.3427 -171.8121 -49.4345 -169.4186 70.1119 -55.1745 -175.5219 67.0336 65.4154 -54.932 -172.3765 -177.9466 61.706 -55.7385 34.2921 -89.1095 151.7985 56.8744 176.9406 -65.5184 -62.867 57.1992 174.7403 179.5705 -60.3633 57.1777 33.6732 155.8579 -84.1719 -14.9402 -135.7988 108.699 -67.8404 54.2034 169.4489 -73.6426 168.3524 -15.0665 -158.024 60.5973 158.591 34.3555 102.7887 -52.0818 -169.8973 72.331 62.7002 -55.1153 -172.887 165.2731 47.4576 -70.3141 53.7772 171.5814 -70.0128 -61.0835 56.7206 175.1264 -163.5274 -45.7233 72.6826 133.9369 -42.8694 -100.0816 83.1121 16.7654 -160.0409 50.43 -69.9989 173.8151 167.0937 46.6648 -69.5213 -75.3634 164.2077 48.0217 175.3205 -66.2885 55.0945 56.6867 175.0777 -63.5393 -63.0777 55.3134 176.6963 164.3149 -75.9185 45.3626 -71.7008 48.0658 169.3469 46.7517 166.5183 -72.2006 -53.8349 66.4952 -177.0271 -170.1998 -49.8697 66.608 72.5602 -167.1097 -50.632 -177.2331 64.2805 -57.0084 -59.3815 -177.868 60.8431 59.6643 -58.8222 179.8889 -160.5674 80.1957 -41.179 76.1008 -43.1362 -164.5108 -42.3453 -161.5822 77.0431 -53.26 -174.1003 69.3349 67.0267 -53.8136 -170.3784 -175.8861 63.2736 -53.2911 55.0255 175.785 -67.6346 -65.1199 55.6396 172.22 177.4732 -61.7672 54.8131 0.5492 -177.9077 -179.4962 2.0468 -0.451 179.5849 179.5937 -0.3705 -0.2937 179.774 177.8541 -2.0782 -0.0318 -179.9311 179.9027 0.0035 0.1482 -179.8053 -179.9502 0.0963 0.0724 -179.9627 -179.9741 -0.0092 28.7583 150.8006 -91.5089 -4.7291 -124.2238 115.9248 -122.8106 117.6947 -2.1567 114.8161 -4.6786 -124.53 -41.4049 78.0198 -163.4197 36.5658 158.4413 -80.3992 -82.5039 39.3715 160.531 154.2834 -83.8411 37.3184 -18.6718 100.4106 -139.3119 -140.3502 -21.2678 99.0097 98.0267 -142.8909 -22.6134 11.7157 -56.5419 -100.1789 -168.4364 135.4688 67.2112 -49.0587 -104.5439 66.563 11.0778 -170.8682 133.6465</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="275">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 cmlx:templateRef="l103.trust">
                     <scalar dataType="xsd:double" dictRef="g:trustrad">3.00e-01</scalar>
                     <scalar dataType="xsd:double" dictRef="g:fncerr">1.00e-07</scalar>
                     <scalar dataType="xsd:double" dictRef="g:grderr">1.00e-07</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:nstep">2</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:allowedstep">2</scalar>
                  </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">saddle point</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="240">-0.03576 0.00023 0.00082 0.00112 0.00141 0.00153 0.00166 0.00193 0.00217 0.00239 0.00255 0.00271 0.00340 0.00366 0.00369 0.00374 0.00396 0.00482 0.00564 0.00598 0.00680 0.00737 0.00775 0.01011 0.01201 0.01312 0.01492 0.01653 0.01802 0.01845 0.01885 0.01944 0.02024 0.02084 0.02288 0.02440 0.02508 0.02560 0.02727 0.02847 0.02913 0.02959 0.03037 0.03072 0.03147 0.03317 0.03361 0.03486 0.03572 0.03624 0.03787 0.03877 0.03942 0.03982 0.04039 0.04089 0.04118 0.04211 0.04230 0.04374 0.04393 0.04445 0.04482 0.04512 0.04558 0.04584 0.04597 0.04651 0.04657 0.04687 0.04720 0.04739 0.04764 0.04800 0.04829 0.04967 0.05022 0.05078 0.05183 0.05221 0.05287 0.05333 0.05376 0.05555 0.05657 0.05811 0.05960 0.06123 0.06198 0.06361 0.06621 0.06790 0.06889 0.06989 0.07116 0.07203 0.07326 0.07530 0.07674 0.07760 0.07799 0.08308 0.08390 0.08659 0.08864 0.08939 0.09274 0.09478 0.09640 0.09739 0.10064 0.10074 0.10290 0.10531 0.10650 0.10888 0.11177 0.11614 0.12031 0.12146 0.12196 0.12369 0.12408 0.12558 0.12743 0.13004 0.13676 0.14131 0.14218 0.14379 0.14530 0.14849 0.14983 0.15155 0.15259 0.15290 0.15402 0.15472 0.15542 0.15812 0.16047 0.16552 0.17089 0.17386 0.17434 0.17515 0.17922 0.18457 0.19470 0.19776 0.20769 0.21138 0.21175 0.21304 0.22334 0.22594 0.23502 0.23943 0.24450 0.24540 0.25345 0.25436 0.25513 0.25677 0.25784 0.26344 0.26440 0.27026 0.27244 0.27384 0.27873 0.27986 0.28528 0.28649 0.29032 0.29705 0.29740 0.30173 0.30893 0.30991 0.30999 0.31448 0.32281 0.32749 0.33007 0.33235 0.33294 0.33607 0.33645 0.33675 0.33738 0.33764 0.33846 0.33872 0.33921 0.33964 0.33970 0.34059 0.34095 0.34115 0.34169 0.34248 0.34268 0.34299 0.34390 0.34456 0.34486 0.34527 0.34545 0.34586 0.34641 0.34682 0.34693 0.34751 0.34837 0.34965 0.35018 0.35134 0.35145 0.35330 0.35442 0.35554 0.35710 0.35976 0.36261 0.36437 0.36720 0.37314 0.37956 0.39305 0.42644 0.43999 0.45265 0.48239 0.48670 0.49943 0.51378 0.55467 0.56863 0.77239</array>
                     <module cmlx:templateRef="negativeeigenvaluelist">
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">R36       R68       R37      A127       R66</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">1                    0.72291  -0.66166  -0.10137  -0.07272  -0.06192</scalar>
                        <scalar cmlx:templateRef="grot" dataType="xsd:string" dictRef="x:stuffff">A126      A122      A125       R70      A124</scalar>
                     </module>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 78.28 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">0.00019007 0.00000006</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000005 0.00000002</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
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                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000016 0.000001 0.001194 0.000190</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.263691e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="88">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="88">1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 12 21 22 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33 34 34 35 35 35 36 36 36 37 37 37 38 38 38 57 57 57 58 58 59 59 60 60 61 61 62 70 70 70 70 71 72 72 72 73 73 73 74 74</array>
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="274">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.1085485132</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C28H45CoF5N2O(4)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:pointgroup">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:largestconciseabelian">C1</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:operatorcount">1</scalar>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1359404 0.0707744 0.0593190</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 755 770 770 771 775 MxSgAt= 82 MxSgA2= 82.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l303.basis">
                  <list cmlx:templateRef="l303">
                     <scalar dataType="xsd:integer" dictRef="g:dipdrv">1</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">open</scalar>
                  <module cmlx:templateRef="l502.cycle">
                     <list cmlx:templateRef="cycle">
                        <list>
                           <scalar dataType="xsd:integer" dictRef="cc:cycle">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:pass">1</scalar>
                           <scalar dataType="xsd:integer" dictRef="g:idiag">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="l502.e">
                        <list cmlx:templateRef="l502.e">
                           <scalar dataType="xsd:double" dictRef="g:l502.e">-1922.62802968922</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1922.62802969</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">3.7623</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.853490825864e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.489620662031e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.921325643090e+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">Integral symmetry usage will be decided dynamically.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">IVT=     2117101 IEndB=     2117101 NGot= 13421772800 MDV= 13420351316</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">LenX= 13420351316 LenY= 13419659924</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within  64 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">3.7623</scalar>
               </module>
               <module cmlx:templateRef="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    82.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     83 centers per pass.</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1102">
                  <list cmlx:templateRef="l1102">
                     <scalar dataType="xsd:string" dictRef="g:l1102">Symmetrizing basis deriv contribution to polar:</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1102">IMax=3 JMax=2 DiffMx= 0.00D+00</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l1002.minotr">
                  <list cmlx:templateRef="l1002">
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Minotr: UHF open shell wavefunction.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="1">IDoAtm=11111111111111111111111111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 13421770396 using IRadAn= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Generate precomputed XC quadrature information.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 96.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=T KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">IRaf= 1 NMat= 96 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=T IPFlag= 0 FMFlag= 100000 FMFlg1= 2001</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 96 NMatS0= 96 NMatT0= 0 NMatD0= 96 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Symmetry not used in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">FMM levels: 10 Number of levels for PrismC: 9</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 249 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">249 vectors produced by pass 0 Test12= 1.91D-13 1.00D-09 XBig12= 3.13D+02 3.49D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">247 vectors produced by pass 1 Test12= 1.91D-13 1.00D-09 XBig12= 2.70D+01 7.81D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">246 vectors produced by pass 2 Test12= 1.91D-13 1.00D-09 XBig12= 2.21D+00 2.93D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">246 vectors produced by pass 3 Test12= 1.91D-13 1.00D-09 XBig12= 3.50D-02 1.50D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">246 vectors produced by pass 4 Test12= 1.91D-13 1.00D-09 XBig12= 3.83D-04 1.62D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">246 vectors produced by pass 5 Test12= 1.91D-13 1.00D-09 XBig12= 3.97D-06 1.55D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">242 vectors produced by pass 6 Test12= 1.91D-13 1.00D-09 XBig12= 4.34D-08 1.45D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">94 vectors produced by pass 7 Test12= 1.91D-13 1.00D-09 XBig12= 4.18D-10 1.39D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">14 vectors produced by pass 8 Test12= 1.91D-13 1.00D-09 XBig12= 4.10D-12 9.62D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 9 Test12= 1.91D-13 1.00D-09 XBig12= 4.97D-14 1.03D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 10 Test12= 1.91D-13 1.00D-09 XBig12= 8.37D-16 1.35D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.84D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1834 with 249 vectors.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">FullF1: Do perturbations 1 to 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Isotropic polarizability for W= 0.000000 352.05 Bohr**3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">End of Minotr F.D. properties file 721 does not exist.</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.polariz">
                  <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">399.610 -19.822 366.399 18.080 -2.310 290.139</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">391.166 -6.579 397.541 25.162 -7.238 340.432</array>
               </module>
               <module cmlx:templateRef="l601.fermi">
                  <list cmlx:templateRef="fermi.atom">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:string" dictRef="x:elementType" size="82">N C C C C C C C C C H H H H H H H H H H H H H H H H H H N C C C C C C C C C H H H H H H H H H H H H H H H H H H C C C C C C H F F F F F Co C O C C C H H H H H H H H</array>
                     <array dataType="xsd:integer" dictRef="x:isotopeNumber" size="82">14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 14 13 13 13 13 13 13 13 13 13 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 13 13 13 13 13 1 19 19 19 19 19 59 13 17 13 13 13 1 1 1 1 1 1 1 1</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">0.07583 -0.00745 -0.00723 0.00392 0.00473 -0.00020 0.00799 0.01219 0.01626 0.01516 -0.00016 -0.00017 0.00014 0.00034 0.00028 0.00005 0.00082 0.00149 0.00048 0.00088 0.00005 0.00045 0.00099 0.00083 -0.00031 -0.00030 -0.00027 -0.00028 0.00166 0.00256 0.00025 -0.00069 0.00019 0.00018 0.00346 0.00427 -0.00004 0.00024 0.00001 -0.00000 0.00003 0.00020 -0.00000 -0.00000 0.00053 0.00042 0.00059 0.00055 -0.00001 -0.00005 0.00001 -0.00002 -0.00002 -0.00002 0.00007 0.00004 -0.00013 0.00665 0.00002 0.00047 0.00008 0.00153 0.00043 0.00003 0.00002 0.00015 0.00022 0.04784 0.00000 0.00000 0.00001 -0.00004 -0.00024 -0.00001 -0.00000 -0.00000 0.00002 0.00000 0.00002 0.00007 0.00001 0.00000</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">8.16729 -2.79035 -2.71067 1.46998 1.77084 -0.07648 2.99512 4.56868 6.09453 5.68099 -0.24156 -0.25609 0.21251 0.51081 0.42040 0.06984 1.22458 2.22340 0.71979 1.31587 0.07471 0.67398 1.47328 1.23072 -0.46606 -0.44366 -0.40196 -0.41192 0.17919 0.95815 0.09367 -0.25688 0.07277 0.06885 1.29783 1.60160 -0.01574 0.08823 0.01830 -0.00479 0.04192 0.29890 -0.00048 -0.00491 0.79573 0.62904 0.88572 0.82590 -0.01884 -0.07972 0.01187 -0.03677 -0.02771 -0.02996 0.09709 0.05573 -0.04769 2.49258 0.00580 0.17576 0.02962 0.57245 0.64435 0.04652 0.03494 0.21490 0.31106 67.09990 0.00173 0.00015 -0.00160 -0.01338 -0.09086 -0.00412 -0.00069 -0.00104 0.02413 0.00556 0.02871 0.10028 0.00780 0.00666</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">2.91429 -0.99567 -0.96724 0.52453 0.63188 -0.02729 1.06873 1.63022 2.17468 2.02712 -0.08619 -0.09138 0.07583 0.18227 0.15001 0.02492 0.43696 0.79337 0.25684 0.46954 0.02666 0.24049 0.52570 0.43915 -0.16630 -0.15831 -0.14343 -0.14698 0.06394 0.34189 0.03342 -0.09166 0.02597 0.02457 0.46310 0.57149 -0.00562 0.03148 0.00653 -0.00171 0.01496 0.10666 -0.00017 -0.00175 0.28393 0.22446 0.31605 0.29470 -0.00672 -0.02845 0.00424 -0.01312 -0.00989 -0.01069 0.03464 0.01989 -0.01702 0.88942 0.00207 0.06271 0.01057 0.20426 0.22992 0.01660 0.01247 0.07668 0.11099 23.94291 0.00062 0.00005 -0.00057 -0.00477 -0.03242 -0.00147 -0.00025 -0.00037 0.00861 0.00198 0.01025 0.03578 0.00278 0.00238</array>
                     <array dataType="xsd:double" dictRef="cc:coupling" size="82">2.72431 -0.93076 -0.90418 0.49033 0.59069 -0.02551 0.99906 1.52395 2.03292 1.89497 -0.08057 -0.08542 0.07089 0.17039 0.14023 0.02330 0.40848 0.74165 0.24010 0.43893 0.02492 0.22481 0.49143 0.41052 -0.15546 -0.14799 -0.13408 -0.13740 0.05977 0.31960 0.03124 -0.08569 0.02427 0.02297 0.43291 0.53424 -0.00525 0.02943 0.00610 -0.00160 0.01398 0.09970 -0.00016 -0.00164 0.26543 0.20983 0.29544 0.27549 -0.00628 -0.02659 0.00396 -0.01227 -0.00924 -0.00999 0.03238 0.01859 -0.01591 0.83144 0.00193 0.05863 0.00988 0.19095 0.21493 0.01552 0.01165 0.07168 0.10376 22.38212 0.00058 0.00005 -0.00053 -0.00446 -0.03031 -0.00137 -0.00023 -0.00035 0.00805 0.00185 0.00958 0.03345 0.00260 0.00222</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xx" size="82">-0.029558 -0.008524 0.018841 0.008821 0.020761 0.006009 -0.013887 0.020155 -0.015390 -0.011869 0.004068 0.014628 -0.000343 0.006802 0.003828 0.002357 -0.006394 0.005200 -0.016809 -0.003037 -0.010806 0.021592 -0.005749 -0.000394 -0.005246 -0.002964 -0.008015 -0.007737 0.032593 -0.012093 -0.003622 -0.002130 0.000919 -0.000927 -0.009768 0.006758 -0.005738 -0.007465 0.001003 0.004182 -0.001911 -0.000066 -0.000065 -0.002005 -0.005301 -0.000592 -0.020468 -0.008275 -0.001949 0.012907 -0.004643 -0.004676 -0.005589 -0.005204 -0.007886 -0.012430 0.018793 0.018811 0.007226 0.003757 0.003690 0.004996 0.036992 0.001807 0.002184 0.003006 0.003577 0.056488 0.573048 0.003236 0.002916 0.001581 0.002507 0.003836 0.003772 0.001821 0.000566 0.000515 -0.000743 0.008370 0.001608 0.005995</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yy" size="82">0.049110 0.019150 -0.014356 -0.001514 -0.009246 -0.000678 0.001056 -0.018293 0.033921 -0.002475 -0.003932 -0.007212 0.002131 -0.004103 -0.001096 0.001568 0.001952 -0.006546 0.005992 -0.021302 -0.010553 -0.007508 0.008864 -0.003506 0.011040 0.004396 0.020171 -0.002460 0.020829 0.016298 0.011901 0.004631 0.003962 0.004463 -0.002578 -0.007420 0.013235 0.010701 0.000976 0.000164 0.003048 0.001988 0.002074 0.004955 -0.001150 -0.003235 -0.012713 -0.019086 -0.008428 -0.010104 0.005523 0.003447 0.010946 0.009066 0.018829 0.014097 -0.006840 -0.007335 -0.004192 -0.002230 -0.001175 -0.000537 -0.012795 0.001500 -0.000567 -0.001677 -0.001071 0.031863 0.906290 -0.001844 -0.002415 -0.002929 -0.003660 -0.001556 -0.001894 -0.001051 -0.001681 -0.003149 -0.001973 -0.010270 -0.000196 -0.001316</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.zz" size="82">-0.019552 -0.010626 -0.004485 -0.007307 -0.011515 -0.005331 0.012831 -0.001862 -0.018532 0.014344 -0.000136 -0.007416 -0.001788 -0.002700 -0.002732 -0.003925 0.004442 0.001345 0.010817 0.024340 0.021359 -0.014084 -0.003115 0.003901 -0.005793 -0.001432 -0.012156 0.010197 -0.053422 -0.004206 -0.008280 -0.002501 -0.004881 -0.003535 0.012346 0.000662 -0.007497 -0.003236 -0.001978 -0.004346 -0.001137 -0.001922 -0.002009 -0.002949 0.006451 0.003826 0.033181 0.027360 0.010377 -0.002804 -0.000880 0.001229 -0.005358 -0.003863 -0.010943 -0.001667 -0.011953 -0.011476 -0.003034 -0.001528 -0.002514 -0.004459 -0.024196 -0.003307 -0.001617 -0.001329 -0.002506 -0.088350 -1.479337 -0.001392 -0.000501 0.001348 0.001153 -0.002281 -0.001878 -0.000770 0.001115 0.002634 0.002716 0.001899 -0.001412 -0.004679</array>
                  </list>
                  <list cmlx:templateRef="fermi.spindipole">
                     <array dataType="xsd:integer" dictRef="cc:serial" size="82">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</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xy" size="82">0.251761 -0.016427 -0.014949 -0.013429 -0.010049 -0.007228 -0.007315 0.004655 0.005424 -0.007500 -0.005477 -0.000251 -0.004763 -0.002656 -0.003505 -0.005956 -0.001531 0.002874 0.006718 0.006148 -0.004729 0.020121 -0.001013 -0.002499 -0.005197 -0.006632 0.004084 -0.004785 -0.029880 -0.010543 -0.018342 -0.005008 -0.007786 -0.004596 -0.008014 -0.014720 0.002251 -0.002691 -0.005447 -0.006415 -0.002690 -0.004007 -0.002869 -0.002684 -0.001520 -0.004107 -0.000857 -0.008039 -0.004875 -0.005190 0.002009 -0.001676 0.001486 -0.000813 0.014860 0.005276 0.011709 0.005050 -0.000968 0.001104 0.002339 0.006798 -0.022441 0.005299 0.001727 0.000648 -0.002381 0.125761 -0.536955 0.001348 0.000221 0.000652 0.004152 0.003872 0.000987 0.000988 0.000664 -0.000456 0.003636 0.005944 0.002965 0.006100</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.xz" size="82">-0.328475 -0.007674 0.021678 -0.008442 0.001402 -0.001032 -0.004313 0.025812 -0.002630 0.008586 -0.008929 -0.001021 -0.003073 0.003989 -0.001048 0.000735 -0.001161 0.010736 0.008738 0.027893 -0.011324 0.014391 -0.000266 0.007404 0.001551 0.004641 -0.001501 0.005059 0.009670 0.004378 -0.008249 0.002258 -0.002083 0.000308 0.010541 -0.017500 -0.000309 -0.001039 0.003547 -0.001374 0.001522 -0.001800 0.000309 -0.000004 0.002235 -0.007078 -0.001297 -0.025143 0.013808 -0.013876 -0.001246 -0.001418 -0.000137 -0.000269 -0.005279 0.003662 0.006058 0.009741 0.004865 0.001701 0.001914 0.002198 0.015170 0.000314 0.001149 0.001045 0.002690 -0.029210 -0.394797 -0.002165 -0.003224 -0.004521 -0.008066 -0.003357 -0.001212 -0.001406 -0.002722 -0.004661 -0.005950 -0.018191 -0.002074 -0.002099</array>
                     <array dataType="xsd:double" dictRef="g:spindipole.yz" size="82">-0.383301 0.017937 -0.007107 0.006647 0.000032 0.000499 0.024246 0.007105 -0.004140 -0.023736 0.003973 -0.000462 0.004309 -0.000649 0.000594 -0.000565 0.009898 0.003011 0.030536 0.013170 0.012072 0.006685 0.004722 -0.003709 -0.003024 -0.006815 -0.000985 -0.014942 -0.002147 -0.019169 0.012938 -0.004271 0.002464 -0.000546 -0.018438 0.010966 -0.009472 0.011400 -0.003627 0.001093 -0.003432 0.002350 -0.000447 -0.000052 -0.007667 0.005318 -0.021242 0.012027 -0.007849 0.003445 -0.006705 0.007328 -0.002091 0.004491 -0.012366 0.018506 0.002046 0.003400 -0.000839 0.000092 0.000528 0.001996 -0.004835 0.000707 0.000395 0.000145 -0.000914 -0.022203 -0.716979 -0.000568 -0.000221 -0.000759 -0.004343 -0.001803 -0.000226 -0.000450 -0.000788 0.000428 -0.005198 -0.006466 -0.001554 -0.001229</array>
                  </list>
               </module>
               <module cmlx:templateRef="l601.anisospin">
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3938 0.4577 0.7972 0.759 -0.6511 -0.0011 0.5185 0.6055 -0.6038</matrix>
                     <vector3 dictRef="g:coupling.au">-0.4019 -0.245 0.6469</vector3>
                     <vector3 dictRef="g:coupling.mhz">-15.5 -9.451 24.95</vector3>
                     <vector3 dictRef="g:coupling.g">-5.531 -3.372 8.903</vector3>
                     <vector3 dictRef="g:coupling.ten">-5.17 -3.152 8.323</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">1</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">-0.0105 -0.4287 0.9034 0.9234 0.3426 0.1733 -0.3837 0.836 0.3923</matrix>
                     <vector3 dictRef="g:coupling.au">-0.019 -0.0161 0.0351</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.556 -2.155 4.711</vector3>
                     <vector3 dictRef="g:coupling.g">-0.912 -0.769 1.681</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.853 -0.719 1.571</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">0.4622 0.8509 -0.2498 -0.3329 0.4276 0.8405 0.8219 -0.3053 0.4809</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0204 -0.0167 0.0371</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.736 -2.239 4.976</vector3>
                     <vector3 dictRef="g:coupling.g">-0.976 -0.799 1.775</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.913 -0.747 1.66</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">-0.0921 -0.627 0.7736 0.6316 0.5638 0.5322 0.7698 -0.5376 -0.344</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0117 -0.0103 0.022</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.568 -1.38 2.948</vector3>
                     <vector3 dictRef="g:coupling.g">-0.56 -0.492 1.052</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.523 -0.46 0.983</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">0.2784 0.8628 -0.4221 0.09 0.4141 0.9058 0.9562 -0.2902 0.0376</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0125 -0.0114 0.0239</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.678 -1.525 3.203</vector3>
                     <vector3 dictRef="g:coupling.g">-0.599 -0.544 1.143</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.56 -0.509 1.068</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">5</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3477 0.4352 0.8305 0.415 0.7229 -0.5525 0.8408 -0.5367 -0.0708</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0052 0.0107</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.738 -0.699 1.437</vector3>
                     <vector3 dictRef="g:coupling.g">-0.263 -0.249 0.513</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.246 -0.233 0.479</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">0.5335 0.7121 -0.4564 0.8293 -0.3344 0.4477 -0.1662 0.6173 0.769</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 -0.0133 0.0332</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.679 -1.78 4.459</vector3>
                     <vector3 dictRef="g:coupling.g">-0.956 -0.635 1.591</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.893 -0.594 1.487</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">7</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2974 0.7244 -0.6219 -0.4856 0.6756 0.5547 0.822 0.137 0.5527</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0225 -0.0158 0.0383</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.017 -2.121 5.138</vector3>
                     <vector3 dictRef="g:coupling.g">-1.076 -0.757 1.833</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.006 -0.707 1.714</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">0.4744 0.0198 0.8801 0.8733 -0.1369 -0.4676 0.1112 0.9904 -0.0822</matrix>
                     <vector3 dictRef="g:coupling.au">-0.02 -0.0148 0.0349</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.69 -1.99 4.68</vector3>
                     <vector3 dictRef="g:coupling.g">-0.96 -0.71 1.67</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.897 -0.664 1.561</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">9</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2232 0.8239 0.521 0.9447 -0.0509 -0.3241 0.2405 -0.5645 0.7896</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0195 -0.0144 0.0339</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.619 -1.934 4.553</vector3>
                     <vector3 dictRef="g:coupling.g">-0.934 -0.69 1.624</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.874 -0.645 1.519</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">10</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6748 0.3043 0.6724 0.0652 0.8829 -0.465 0.7351 -0.3576 -0.576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0073 -0.0064 0.0137</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.895 -3.43 7.325</vector3>
                     <vector3 dictRef="g:coupling.g">-1.39 -1.224 2.614</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.299 -1.144 2.443</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">0.0428 0.6109 0.7906 -0.0198 0.7916 -0.6107 0.9989 -0.0105 -0.046</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0078 -0.0068 0.0147</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.177 -3.655 7.831</vector3>
                     <vector3 dictRef="g:coupling.g">-1.49 -1.304 2.794</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.393 -1.219 2.612</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">12</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.0069 -0.5378 0.843 0.8426 0.4571 0.2847 -0.5385 0.7084 0.4563</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.004 0.0085</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.434 -2.116 4.55</vector3>
                     <vector3 dictRef="g:coupling.g">-0.869 -0.755 1.624</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.812 -0.706 1.518</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">13</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3146 0.8934 -0.3207 -0.2292 0.3993 0.8877 0.9211 -0.2058 0.3304</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.004 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.564 -2.146 4.709</vector3>
                     <vector3 dictRef="g:coupling.g">-0.915 -0.766 1.68</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.855 -0.716 1.571</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">14</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2756 0.7228 -0.6337 0.3906 0.5182 0.7609 0.8784 -0.4572 -0.1395</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0029 0.0058</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.576 -1.529 3.105</vector3>
                     <vector3 dictRef="g:coupling.g">-0.562 -0.545 1.108</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.526 -0.51 1.036</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">15</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5359 -0.4958 0.6834 0.4271 0.5391 0.726 0.7283 -0.6809 0.0771</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0041 -0.0039 0.008</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.183 -2.087 4.27</vector3>
                     <vector3 dictRef="g:coupling.g">-0.779 -0.745 1.524</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.728 -0.696 1.424</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">0.6048 0.633 -0.4833 0.7907 -0.4049 0.4592 -0.095 0.6599 0.7454</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0063 0.0134</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.771 -3.353 7.124</vector3>
                     <vector3 dictRef="g:coupling.g">-1.346 -1.196 2.542</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.258 -1.118 2.376</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">17</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.4358 -0.5787 0.6894 -0.4965 0.7934 0.3522 0.7507 0.1888 0.633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.008 -0.007 0.015</vector3>
                     <vector3 dictRef="g:coupling.mhz">-4.252 -3.739 7.991</vector3>
                     <vector3 dictRef="g:coupling.g">-1.517 -1.334 2.851</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.418 -1.247 2.665</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">-0.2581 -0.6775 0.6888 0.948 -0.315 0.0454 0.1862 0.6647 0.7236</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0225 -0.0186 0.0411</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.001 -9.936 21.938</vector3>
                     <vector3 dictRef="g:coupling.g">-4.282 -3.546 7.828</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.003 -3.314 7.318</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">19</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.1876 0.9176 -0.3504 0.8383 -0.3355 -0.4297 0.5119 0.2132 0.8322</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0251 -0.0198 0.0449</vector3>
                     <vector3 dictRef="g:coupling.mhz">-13.379 -10.562 23.941</vector3>
                     <vector3 dictRef="g:coupling.g">-4.774 -3.769 8.543</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.463 -3.523 7.986</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">0.6667 0.7443 -0.039 0.6853 -0.5916 0.4246 -0.2929 0.3098 0.9045</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 -0.0137 0.0292</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.229 -7.331 15.559</vector3>
                     <vector3 dictRef="g:coupling.g">-2.936 -2.616 5.552</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.745 -2.445 5.19</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">-0.4112 0.1982 0.8897 -0.325 0.8801 -0.3462 0.8517 0.4315 0.2975</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0192 -0.0176 0.0368</vector3>
                     <vector3 dictRef="g:coupling.mhz">-10.269 -9.373 19.642</vector3>
                     <vector3 dictRef="g:coupling.g">-3.664 -3.345 7.009</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.425 -3.127 6.552</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">0.9952 0.0846 -0.0498 0.0746 -0.3219 0.9438 -0.0639 0.943 0.3267</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0058 -0.0047 0.0106</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.106 -2.532 5.639</vector3>
                     <vector3 dictRef="g:coupling.g">-1.108 -0.904 2.012</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.036 -0.845 1.881</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">23</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7518 -0.187 -0.6323 0.3311 0.9364 0.1167 0.5702 -0.2971 0.7659</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0049 0.0109</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.201 -2.589 5.79</vector3>
                     <vector3 dictRef="g:coupling.g">-1.142 -0.924 2.066</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.068 -0.864 1.931</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">24</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7986 0.1298 -0.5877 0.5321 0.3041 0.7902 -0.2813 0.9438 -0.1737</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0072 -0.0059 0.0131</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.859 -3.155 7.014</vector3>
                     <vector3 dictRef="g:coupling.g">-1.377 -1.126 2.503</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.287 -1.052 2.34</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">25</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8799 0.2802 -0.3837 0.1456 0.6097 0.7792 -0.4522 0.7415 -0.4957</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0071 -0.0059 0.013</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.788 -3.146 6.934</vector3>
                     <vector3 dictRef="g:coupling.g">-1.352 -1.123 2.474</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.263 -1.05 2.313</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">26</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.317 -0.011 0.9484 0.9377 -0.1462 -0.3152 0.1421 0.9892 -0.0361</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0126 -0.0081 0.0208</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.747 -4.347 11.094</vector3>
                     <vector3 dictRef="g:coupling.g">-2.408 -1.551 3.959</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.251 -1.45 3.701</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">27</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3153 0.8256 0.4679 0.9214 -0.1482 -0.3593 0.2273 -0.5444 0.8074</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0128 -0.0089 0.0217</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.806 -4.77 11.576</vector3>
                     <vector3 dictRef="g:coupling.g">-2.429 -1.702 4.131</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.27 -1.591 3.861</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">28</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1164 -0.0178 0.993 0.6229 0.7775 0.087 0.7736 -0.6287 0.0793</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0545 -0.0034 0.0579</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.103 -0.129 2.232</vector3>
                     <vector3 dictRef="g:coupling.g">-0.75 -0.046 0.796</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.701 -0.043 0.744</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">29</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">0.6167 0.53 0.5821 0.7447 -0.1531 -0.6495 -0.2551 0.8341 -0.4891</matrix>
                     <vector3 dictRef="g:coupling.au">-0.017 -0.0137 0.0308</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.284 -1.844 4.128</vector3>
                     <vector3 dictRef="g:coupling.g">-0.815 -0.658 1.473</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.762 -0.615 1.377</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">30</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.7862 0.5961 -0.1627 0.347 -0.2082 0.9145 -0.5113 0.7754 0.3705</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0158 -0.0144 0.0302</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.123 -1.926 4.049</vector3>
                     <vector3 dictRef="g:coupling.g">-0.758 -0.687 1.445</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.708 -0.643 1.351</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">0.8771 0.4794 0.0293 -0.2059 0.3202 0.9247 -0.4339 0.8171 -0.3796</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0048 -0.0045 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.643 -0.602 1.245</vector3>
                     <vector3 dictRef="g:coupling.g">-0.229 -0.215 0.444</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.214 -0.201 0.415</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">32</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5057 0.196 0.8402 0.5964 0.6243 -0.5046 -0.6234 0.7562 0.1988</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0056 -0.0055 0.011</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.746 -0.734 1.48</vector3>
                     <vector3 dictRef="g:coupling.g">-0.266 -0.262 0.528</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.249 -0.245 0.494</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">0.23 0.1963 0.9532 0.8372 0.4595 -0.2966 -0.4962 0.8662 -0.0587</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0036 -0.0036 0.0071</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.479 -0.478 0.957</vector3>
                     <vector3 dictRef="g:coupling.g">-0.171 -0.17 0.341</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.16 -0.159 0.319</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">34</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4888 0.8008 0.346 0.8112 -0.2713 -0.518 0.321 -0.5339 0.7823</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 -0.0138 0.0293</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.071 -1.854 3.926</vector3>
                     <vector3 dictRef="g:coupling.g">-0.739 -0.662 1.401</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.691 -0.619 1.309</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">35</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5351 0.8447 0.0058 0.4797 -0.3095 0.821 0.6954 -0.4366 -0.5708</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0167 -0.0137 0.0304</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.237 -1.838 4.075</vector3>
                     <vector3 dictRef="g:coupling.g">-0.798 -0.656 1.454</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.746 -0.613 1.359</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">36</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.0985 0.3672 0.9249 0.9905 -0.0537 0.1268 0.0963 0.9286 -0.3584</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0112 -0.0059 0.0171</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.506 -0.792 2.298</vector3>
                     <vector3 dictRef="g:coupling.g">-0.537 -0.282 0.82</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.502 -0.264 0.767</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">-0.2062 -0.4976 0.8425 0.9718 -0.0038 0.2356 -0.114 0.8674 0.4844</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0097 -0.0077 0.0174</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.304 -1.034 2.338</vector3>
                     <vector3 dictRef="g:coupling.g">-0.465 -0.369 0.834</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.435 -0.345 0.78</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">0.5145 0.7674 0.3826 -0.5714 -0.0258 0.8203 -0.6394 0.6406 -0.4252</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0045 -0.0043 0.0088</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.393 -2.313 4.705</vector3>
                     <vector3 dictRef="g:coupling.g">-0.854 -0.825 1.679</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.798 -0.771 1.57</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">39</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2974 -0.5722 0.7643 0.523 0.572 0.6318 0.7987 -0.5876 -0.1292</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0046 -0.0045 0.0091</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.47 -2.398 4.868</vector3>
                     <vector3 dictRef="g:coupling.g">-0.882 -0.855 1.737</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.824 -0.8 1.624</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">40</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.8977 0.1646 -0.4087 0.2574 0.5569 0.7897 -0.3576 0.8141 -0.4576</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0031 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.652 -1.634 3.286</vector3>
                     <vector3 dictRef="g:coupling.g">-0.59 -0.583 1.173</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.551 -0.545 1.096</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">0.7661 0.6361 -0.092 0.2866 -0.21 0.9347 -0.5753 0.7425 0.3432</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0032 -0.003 0.0062</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.695 -1.602 3.297</vector3>
                     <vector3 dictRef="g:coupling.g">-0.605 -0.572 1.176</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.566 -0.534 1.1</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">42</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5701 0.4688 0.6747 -0.5935 -0.3329 0.7328 -0.5681 0.8182 -0.0884</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0021 0.0041</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.098 -1.097 2.195</vector3>
                     <vector3 dictRef="g:coupling.g">-0.392 -0.392 0.783</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.366 -0.366 0.732</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">0.4326 0.1525 0.8886 0.8419 0.2843 -0.4587 -0.3226 0.9465 -0.0054</matrix>
                     <vector3 dictRef="g:coupling.au">-0.003 -0.0029 0.0059</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.58 -1.552 3.132</vector3>
                     <vector3 dictRef="g:coupling.g">-0.564 -0.554 1.118</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.527 -0.518 1.045</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">44</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4324 0.7999 0.4162 0.8878 -0.2971 -0.3514 0.1574 -0.5215 0.8386</matrix>
                     <vector3 dictRef="g:coupling.au">-0.006 -0.0057 0.0116</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.181 -3.029 6.21</vector3>
                     <vector3 dictRef="g:coupling.g">-1.135 -1.081 2.216</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.061 -1.01 2.071</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">0.4748 0.871 -0.1262 0.691 -0.2802 0.6663 -0.545 0.4036 0.7349</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0062 -0.0058 0.012</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.331 -3.068 6.4</vector3>
                     <vector3 dictRef="g:coupling.g">-1.189 -1.095 2.284</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.111 -1.023 2.135</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">46</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6271 0.722 0.2924 0.7788 -0.5881 -0.2181 -0.0144 -0.3645 0.9311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0221 -0.0195 0.0415</vector3>
                     <vector3 dictRef="g:coupling.mhz">-11.77 -10.382 22.152</vector3>
                     <vector3 dictRef="g:coupling.g">-4.2 -3.704 7.904</vector3>
                     <vector3 dictRef="g:coupling.ten">-3.926 -3.463 7.389</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">0.5963 0.7957 0.1066 0.6631 -0.563 0.4933 -0.4526 0.2235 0.8633</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0235 -0.0202 0.0437</vector3>
                     <vector3 dictRef="g:coupling.mhz">-12.537 -10.755 23.292</vector3>
                     <vector3 dictRef="g:coupling.g">-4.474 -3.838 8.311</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.182 -3.587 7.769</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">48</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1978 0.8746 0.4427 0.8312 0.389 -0.3972 0.5196 -0.2894 0.8039</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0113 -0.0108 0.0221</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.028 -5.778 11.806</vector3>
                     <vector3 dictRef="g:coupling.g">-2.151 -2.062 4.213</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.011 -1.927 3.938</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">49</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1121 0.8498 -0.515 0.5192 0.492 0.6988 0.8473 -0.1891 -0.4964</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0115 -0.0107 0.0222</vector3>
                     <vector3 dictRef="g:coupling.mhz">-6.14 -5.702 11.842</vector3>
                     <vector3 dictRef="g:coupling.g">-2.191 -2.035 4.226</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.048 -1.902 3.95</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">50</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1891 0.549 0.8141 0.9692 -0.0291 0.2447 0.158 0.8353 -0.5266</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.005 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.727 -2.677 5.405</vector3>
                     <vector3 dictRef="g:coupling.g">-0.973 -0.955 1.929</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.91 -0.893 1.803</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">51</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2295 -0.66 0.7153 0.9621 -0.0427 0.2693 -0.1472 0.75 0.6448</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0051 -0.005 0.0101</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.709 -2.667 5.376</vector3>
                     <vector3 dictRef="g:coupling.g">-0.967 -0.952 1.918</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.904 -0.89 1.793</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">52</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.9186 -0.1286 -0.3738 0.3854 0.0815 0.9191 0.0878 0.9883 -0.1244</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0057 -0.0056 0.0113</vector3>
                     <vector3 dictRef="g:coupling.mhz">-3.063 -2.988 6.051</vector3>
                     <vector3 dictRef="g:coupling.g">-1.093 -1.066 2.159</vector3>
                     <vector3 dictRef="g:coupling.ten">-1.022 -0.997 2.019</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">53</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4664 -0.2401 0.8513 0.8829 0.1855 -0.4314 -0.0544 0.9529 0.2985</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0053 -0.0052 0.0105</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.815 -2.798 5.613</vector3>
                     <vector3 dictRef="g:coupling.g">-1.005 -0.998 2.003</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.939 -0.933 1.872</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">-0.0744 0.3671 0.9272 0.9198 -0.334 0.206 0.3853 0.8681 -0.3128</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0154 -0.0145 0.0299</vector3>
                     <vector3 dictRef="g:coupling.mhz">-8.225 -7.718 15.943</vector3>
                     <vector3 dictRef="g:coupling.g">-2.935 -2.754 5.689</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.744 -2.574 5.318</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">55</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2849 -0.4901 0.8238 0.9452 -0.2864 0.1565 0.1593 0.8233 0.5449</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0139 -0.0134 0.0274</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.439 -7.162 14.601</vector3>
                     <vector3 dictRef="g:coupling.g">-2.655 -2.555 5.21</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.482 -2.389 4.87</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">-0.2164 0.0866 0.9725 -0.3303 0.9308 -0.1564 0.9187 0.355 0.1728</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0131 -0.0113 0.0245</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.76 -1.522 3.282</vector3>
                     <vector3 dictRef="g:coupling.g">-0.628 -0.543 1.171</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.587 -0.508 1.095</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">-0.2304 -0.2683 0.9354 -0.2541 0.9445 0.2083 0.9393 0.1897 0.2858</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0149 -0.0079 0.0228</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.993 -1.066 3.059</vector3>
                     <vector3 dictRef="g:coupling.g">-0.711 -0.38 1.091</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.665 -0.356 1.02</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">58</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3003 0.4307 0.8511 0.2361 0.898 -0.3712 0.9242 -0.0895 0.3714</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0052 -0.0041 0.0093</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.694 -0.55 1.245</vector3>
                     <vector3 dictRef="g:coupling.g">-0.248 -0.196 0.444</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.232 -0.184 0.415</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">59</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.2559 0.8972 0.3598 -0.1871 -0.4111 0.8922 0.9484 0.161 0.2731</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0019 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.337 -0.259 0.595</vector3>
                     <vector3 dictRef="g:coupling.g">-0.12 -0.092 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.112 -0.086 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">60</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3075 0.1162 0.9444 -0.3058 0.9278 -0.2137 0.9011 0.3546 0.2498</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.0021 0.0051</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.412 -0.278 0.69</vector3>
                     <vector3 dictRef="g:coupling.g">-0.147 -0.099 0.246</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.138 -0.093 0.23</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">-0.3004 0.6801 -0.6687 -0.5031 0.4826 0.7169 0.8103 0.5518 0.1972</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0055 -0.0047 0.0102</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.738 -0.625 1.363</vector3>
                     <vector3 dictRef="g:coupling.g">-0.263 -0.223 0.486</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.246 -0.209 0.455</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">-0.2462 -0.0566 0.9676 0.3246 0.9358 0.1373 0.9132 -0.3479 0.2121</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0278 -0.0213 0.0491</vector3>
                     <vector3 dictRef="g:coupling.mhz">-14.819 -11.359 26.178</vector3>
                     <vector3 dictRef="g:coupling.g">-5.288 -4.053 9.341</vector3>
                     <vector3 dictRef="g:coupling.ten">-4.943 -3.789 8.732</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">63</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.5684 0.6352 -0.5229 -0.4084 0.3339 0.8495 0.7142 0.6965 0.0696</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0032 0.007</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.921 -1.597 3.518</vector3>
                     <vector3 dictRef="g:coupling.g">-0.685 -0.57 1.255</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.641 -0.533 1.173</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">64</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.313 0.1218 0.9419 -0.362 0.9016 -0.2369 0.8781 0.4151 0.2381</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0014 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.978 -0.685 1.663</vector3>
                     <vector3 dictRef="g:coupling.g">-0.349 -0.244 0.593</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.326 -0.229 0.555</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">65</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.1309 0.9913 -0.0169 -0.221 -0.0126 0.9752 0.9665 0.1314 0.2207</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0018 -0.0016 0.0033</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.886 -0.787 1.674</vector3>
                     <vector3 dictRef="g:coupling.g">-0.316 -0.281 0.597</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.296 -0.263 0.558</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">66</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">-0.3522 0.0068 0.9359 0.3375 0.9336 0.1203 0.873 -0.3582 0.3311</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0035 -0.002 0.0056</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.77 -1.029 2.8</vector3>
                     <vector3 dictRef="g:coupling.g">-0.632 -0.367 0.999</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.591 -0.343 0.934</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">67</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2677 -0.0983 0.9585 -0.6231 0.7411 0.25 0.7349 0.6642 -0.1372</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0942 -0.0814 0.1756</vector3>
                     <vector3 dictRef="g:coupling.mhz">-47.327 -40.864 88.191</vector3>
                     <vector3 dictRef="g:coupling.g">-16.887 -14.581 31.469</vector3>
                     <vector3 dictRef="g:coupling.ten">-15.786 -13.631 29.417</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">68</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">F</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">19</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.221 0.2908 0.9309 0.8303 0.4446 -0.336 -0.5116 0.8472 -0.1432</matrix>
                     <vector3 dictRef="g:coupling.au">-1.797 0.4453 1.3517</vector3>
                     <vector3 dictRef="g:coupling.mhz">-226.924 56.228 170.696</vector3>
                     <vector3 dictRef="g:coupling.g">-80.972 20.064 60.909</vector3>
                     <vector3 dictRef="g:coupling.ten">-75.694 18.756 56.938</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">69</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">Co</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">59</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2561 0.382 0.888 -0.3386 0.8959 -0.2877 0.9054 0.227 -0.3588</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0023 -0.0022 0.0044</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.303 -0.291 0.595</vector3>
                     <vector3 dictRef="g:coupling.g">-0.108 -0.104 0.212</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.101 -0.097 0.198</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">70</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3557 0.6762 0.6451 -0.3755 0.7355 -0.564 0.8558 0.0416 -0.5156</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">0.182 0.171 -0.352</vector3>
                     <vector3 dictRef="g:coupling.g">0.065 0.061 -0.126</vector3>
                     <vector3 dictRef="g:coupling.ten">0.061 0.057 -0.118</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">71</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">0.468 0.6632 0.584 -0.5247 0.7403 -0.4203 0.7111 0.1097 -0.6945</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0031 -0.003 0.0061</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.421 -0.397 0.818</vector3>
                     <vector3 dictRef="g:coupling.g">-0.15 -0.142 0.292</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.14 -0.133 0.273</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">72</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4355 0.5044 0.7456 -0.5859 0.7876 -0.1906 0.6834 0.3539 -0.6385</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0065 -0.0057 0.0122</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.872 -0.765 1.636</vector3>
                     <vector3 dictRef="g:coupling.g">-0.311 -0.273 0.584</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.291 -0.255 0.546</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">73</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2344 0.3308 0.9141 -0.5163 0.8391 -0.1713 0.8237 0.4319 -0.3674</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0038 -0.0036 0.0074</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.509 -0.479 0.988</vector3>
                     <vector3 dictRef="g:coupling.g">-0.182 -0.171 0.353</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.17 -0.16 0.33</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">74</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">C</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">13</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.143 0.3015 0.9427 -0.2148 0.9392 -0.2678 0.9661 0.1642 -0.1991</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0021 -0.0021 0.0042</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.138 -1.097 2.235</vector3>
                     <vector3 dictRef="g:coupling.g">-0.406 -0.391 0.798</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.38 -0.366 0.746</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">75</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2636 0.3953 0.8799 -0.3947 0.8765 -0.2755 0.8802 0.2747 -0.3871</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0014 -0.0014 0.0027</vector3>
                     <vector3 dictRef="g:coupling.mhz">-0.744 -0.722 1.466</vector3>
                     <vector3 dictRef="g:coupling.g">-0.265 -0.258 0.523</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.248 -0.241 0.489</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">76</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.5159 0.5946 0.6166 -0.5483 0.7823 -0.2956 -0.6582 -0.1856 0.7296</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0019 -0.0018 0.0038</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.026 -0.986 2.012</vector3>
                     <vector3 dictRef="g:coupling.g">-0.366 -0.352 0.718</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.342 -0.329 0.671</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">77</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.6051 0.6713 0.4279 -0.4956 0.7383 -0.4574 -0.623 0.0647 0.7795</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0033 -0.0031 0.0064</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.754 -1.658 3.412</vector3>
                     <vector3 dictRef="g:coupling.g">-0.626 -0.592 1.217</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.585 -0.553 1.138</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">78</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.3694 0.6358 0.6778 0.7637 -0.6232 0.1685 -0.5295 -0.4554 0.7157</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0054 -0.005 0.0104</vector3>
                     <vector3 dictRef="g:coupling.mhz">-2.883 -2.68 5.563</vector3>
                     <vector3 dictRef="g:coupling.g">-1.029 -0.956 1.985</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.962 -0.894 1.855</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">79</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.4429 0.5335 0.7206 -0.5054 0.8124 -0.2909 0.7406 0.2354 -0.6294</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0141 -0.0117 0.0257</vector3>
                     <vector3 dictRef="g:coupling.mhz">-7.506 -6.217 13.723</vector3>
                     <vector3 dictRef="g:coupling.g">-2.678 -2.218 4.897</vector3>
                     <vector3 dictRef="g:coupling.ten">-2.504 -2.074 4.578</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">80</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
                  <module cmlx:templateRef="atom">
                     <matrix cmlx:templateRef="baa"
                             cols="3"
                             dataType="xsd:double"
                             dictRef="g:axis"
                             rows="3">0.2201 0.3368 0.9155 -0.6328 0.7635 -0.1287 0.7423 0.551 -0.3812</matrix>
                     <vector3 dictRef="g:coupling.au">-0.0025 -0.0024 0.0049</vector3>
                     <vector3 dictRef="g:coupling.mhz">-1.324 -1.276 2.6</vector3>
                     <vector3 dictRef="g:coupling.g">-0.473 -0.455 0.928</vector3>
                     <vector3 dictRef="g:coupling.ten">-0.442 -0.425 0.867</vector3>
                     <scalar dataType="xsd:integer" dictRef="x:serial">81</scalar>
                     <scalar dataType="xsd:string" dictRef="x:elementType">H</scalar>
                     <scalar dataType="xsd:integer" dictRef="x:isotopeNumber">1</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /ichec/packages/gaussian/09e01/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT175494S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Tue Jun  1 08:55:42 2021</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="150">-24.87149 -24.86296 -24.86273 -24.85662 -24.84167 -19.27509 -14.43586 -14.43391 -10.40716 -10.40510 -10.40078 -10.39667 -10.39265 -10.34239 -10.34202 -10.33720 -10.33617 -10.33616 -10.33090 -10.30279 -10.30020 -10.29890 -10.29140 -10.28881 -10.28863 -10.28822 -10.28787 -10.28701 -10.28645 -10.28642 -10.28568 -10.28447 -10.28362 -10.28175 -10.28158 -10.27564 -3.96088 -2.66223 -2.65790 -2.63486 -1.36397 -1.35575 -1.34771 -1.34285 -1.32773 -1.14872 -1.01257 -1.00875 -0.99038 -0.91388 -0.91295 -0.88748 -0.88234 -0.88044 -0.86812 -0.86637 -0.84206 -0.83359 -0.82723 -0.79867 -0.79726 -0.78627 -0.78392 -0.77531 -0.77256 -0.75022 -0.74721 -0.70364 -0.69892 -0.69751 -0.69296 -0.68179 -0.67182 -0.66939 -0.66706 -0.66182 -0.62749 -0.62196 -0.61685 -0.61214 -0.60987 -0.59547 -0.59273 -0.58589 -0.58443 -0.57482 -0.57139 -0.57068 -0.56152 -0.55943 -0.55720 -0.55460 -0.54701 -0.54405 -0.54353 -0.53832 -0.53501 -0.53413 -0.53056 -0.52620 -0.52203 -0.51330 -0.51092 -0.50897 -0.50737 -0.50416 -0.50337 -0.50265 -0.49263 -0.49110 -0.48833 -0.48721 -0.47853 -0.47428 -0.47108 -0.46812 -0.46634 -0.46479 -0.46000 -0.45789 -0.45630 -0.45568 -0.44935 -0.44550 -0.44378 -0.44189 -0.43921 -0.43817 -0.43563 -0.43020 -0.42636 -0.42498 -0.42354 -0.41667 -0.41466 -0.41093 -0.40784 -0.40669 -0.40173 -0.40049 -0.39962 -0.39093 -0.38780 -0.34762 -0.34331 -0.34230 -0.32882 -0.32323 -0.29242 -0.28355</array>
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2.56872 2.57329 2.58350 2.58590 2.59653 2.60089 2.60365 2.61262 2.62835 2.63670 2.64374 2.64488 2.65230 2.65510 2.66024 2.67117 2.67461 2.69381 2.70111 2.70763 2.70938 2.71145 2.72634 2.72811 2.73755 2.74535 2.75478 2.76072 2.76512 2.77067 2.77727 2.78335 2.79433 2.79548 2.79913 2.80383 2.81588 2.82351 2.82469 2.83074 2.83505 2.83779 2.84442 2.85017 2.85304 2.85568 2.85945 2.86447 2.87007 2.87231 2.87524 2.88431 2.89293 2.90338 2.91627 2.91861 2.92573 2.93086 2.94088 2.95050 2.95331 2.95448 2.95953 2.96547 2.97365 2.98306 2.98668 2.99091 2.99537 2.99861 3.00148 3.00629 3.00946 3.01263 3.02019 3.03373 3.03586 3.04962 3.05742 3.05976 3.06559 3.06944 3.07485 3.08084 3.08853 3.09042 3.12292 3.13727 3.15549 3.16673 3.17337 3.18438 3.22436 3.24361 3.26521 3.29318 3.32475 3.33895 3.34603 3.34806 3.35270 3.35655 3.36600 3.37656 3.38133 3.38311 3.39488 3.39799 3.40354 3.41667 3.42767 3.44698 3.45148 3.45280 3.45565 3.46767 3.46905 3.49670 3.52327 3.53595 3.54698 3.55346 3.55525 3.55639 3.56281 3.56420 3.57234 3.57834 3.58600 3.58825 3.59429 3.59728 3.60564 3.61126 3.61597 3.62043 3.62974 3.63867 3.64773 3.64900 3.64934 3.65925 3.69395 3.69568 3.71911 3.81502 6.84117 6.85136 6.86784 6.87406 6.87832 6.90735 6.91818 42.37695</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">4-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">2.07606192e+00 1.37082123e+00 7.23774088e-01</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">3.99610003e+02 -1.98224407e+01 3.66398791e+02 1.80804205e+01 -2.30982161e+00 2.90138562e+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">-1291.7575 -10.0632 -0.0007 -0.0003 -0.0002 5.0664 9.3874 17.9152 23.7041</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="240">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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        <scalar dataType="xsd:double" dictRef="cc:logq.elect">0.602060</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.elect">1.386294</scalar>
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                        <scalar dataType="xsd:double" dictRef="cc:logq.trans">8.738786</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.trans">20.121799</scalar>
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                     <list cmlx:templateRef="rot">
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                        <scalar dataType="xsd:double" dictRef="cc:logq.rot">7.560259</scalar>
                        <scalar dataType="xsd:double" dictRef="cc:lnq.rot">17.408141</scalar>
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               </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">5.2768 3.4843 1.8397</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">6.5855</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-262.3877 -233.9321 -226.9050</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.5828 -3.2788 -0.2865</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-21.3127 7.1428 14.1699 -0.5828 -3.2788 -0.2865</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">55.1479 0.2624 -1.1334 22.6467 55.4353 88.8508 -16.9079 -1.6088 -9.0864 -21.7186</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-15461.4205 -6871.8417 -3343.1336 242.5213 15.6917 -13.9658 2.1994 57.8174 -5.7962 -3628.4979 -3032.0219 -1671.7976 -120.7762 -27.3042 77.4505</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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                        id="a70"
                        x3="-5.82719203"
                        y3="2.21980622"
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                        x3="-5.54572453"
                        y3="0.96441323"
                        z3="3.42949252"/>
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                        x3="-4.25578674"
                        y3="1.06828311"
                        z3="4.00540356"/>
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                        y3="1.82941401"
                        z3="2.96598353"/>
                  <atom elementType="C"
                        id="a74"
                        x3="-4.46667908"
                        y3="2.83134704"
                        z3="2.40897683"/>
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                        x3="-6.49599386"
                        y3="2.03202011"
                        z3="1.98059855"/>
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                        x3="-6.34620103"
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                        x3="-4.33640564"
                        y3="3.82322297"
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                        id="a82"
                        x3="-4.38322736"
                        y3="2.94136177"
                        z3="1.32450557"/>
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                  <bond atomRefs2="a1 a2" order="S"/>
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                  <bond atomRefs2="a2 a4" order="S"/>
                  <bond atomRefs2="a2 a7" order="S"/>
                  <bond atomRefs2="a3 a10" order="S"/>
                  <bond atomRefs2="a3 a5" order="S"/>
                  <bond atomRefs2="a3 a8" order="S"/>
                  <bond atomRefs2="a4 a6" order="S"/>
                  <bond atomRefs2="a4 a13" order="S"/>
                  <bond atomRefs2="a4 a11" order="S"/>
                  <bond atomRefs2="a5 a6" order="S"/>
                  <bond atomRefs2="a5 a12" order="S"/>
                  <bond atomRefs2="a5 a14" order="S"/>
                  <bond atomRefs2="a6 a16" order="S"/>
                  <bond atomRefs2="a6 a15" order="S"/>
                  <bond atomRefs2="a7 a19" order="S"/>
                  <bond atomRefs2="a7 a21" order="S"/>
                  <bond atomRefs2="a7 a17" order="S"/>
                  <bond atomRefs2="a8 a20" order="S"/>
                  <bond atomRefs2="a8 a22" order="S"/>
                  <bond atomRefs2="a8 a18" order="S"/>
                  <bond atomRefs2="a9 a23" order="S"/>
                  <bond atomRefs2="a9 a27" order="S"/>
                  <bond atomRefs2="a9 a25" order="S"/>
                  <bond atomRefs2="a10 a24" order="S"/>
                  <bond atomRefs2="a10 a28" order="S"/>
                  <bond atomRefs2="a10 a26" order="S"/>
                  <bond atomRefs2="a29 a69" order="S"/>
                  <bond atomRefs2="a29 a31" order="S"/>
                  <bond atomRefs2="a29 a30" order="S"/>
                  <bond atomRefs2="a29 a63" order="S"/>
                  <bond atomRefs2="a30 a32" order="S"/>
                  <bond atomRefs2="a30 a37" order="S"/>
                  <bond atomRefs2="a30 a35" order="S"/>
                  <bond atomRefs2="a31 a38" order="S"/>
                  <bond atomRefs2="a31 a33" order="S"/>
                  <bond atomRefs2="a31 a36" order="S"/>
                  <bond atomRefs2="a32 a34" order="S"/>
                  <bond atomRefs2="a32 a41" order="S"/>
                  <bond atomRefs2="a32 a39" order="S"/>
                  <bond atomRefs2="a33 a34" order="S"/>
                  <bond atomRefs2="a33 a40" order="S"/>
                  <bond atomRefs2="a33 a42" order="S"/>
                  <bond atomRefs2="a34 a44" order="S"/>
                  <bond atomRefs2="a34 a43" order="S"/>
                  <bond atomRefs2="a35 a47" order="S"/>
                  <bond atomRefs2="a35 a45" order="S"/>
                  <bond atomRefs2="a35 a49" order="S"/>
                  <bond atomRefs2="a36 a48" order="S"/>
                  <bond atomRefs2="a36 a46" order="S"/>
                  <bond atomRefs2="a36 a50" order="S"/>
                  <bond atomRefs2="a37 a55" order="S"/>
                  <bond atomRefs2="a37 a51" order="S"/>
                  <bond atomRefs2="a37 a53" order="S"/>
                  <bond atomRefs2="a38 a52" order="S"/>
                  <bond atomRefs2="a38 a56" order="S"/>
                  <bond atomRefs2="a38 a54" order="S"/>
                  <bond atomRefs2="a57 a68" order="S"/>
                  <bond atomRefs2="a57 a62" order="S"/>
                  <bond atomRefs2="a57 a58" order="S"/>
                  <bond atomRefs2="a58 a63" order="S"/>
                  <bond atomRefs2="a58 a59" order="S"/>
                  <bond atomRefs2="a59 a60" order="S"/>
                  <bond atomRefs2="a59 a67" order="S"/>
                  <bond atomRefs2="a60 a61" order="S"/>
                  <bond atomRefs2="a60 a66" order="S"/>
                  <bond atomRefs2="a61 a62" order="S"/>
                  <bond atomRefs2="a61 a65" order="S"/>
                  <bond atomRefs2="a62 a64" order="S"/>
                  <bond atomRefs2="a70 a74" order="S"/>
                  <bond atomRefs2="a70 a71" order="S"/>
                  <bond atomRefs2="a70 a76" order="S"/>
                  <bond atomRefs2="a70 a75" order="S"/>
                  <bond atomRefs2="a71 a72" order="S"/>
                  <bond atomRefs2="a72 a73" order="S"/>
                  <bond atomRefs2="a72 a77" order="S"/>
                  <bond atomRefs2="a72 a78" order="S"/>
                  <bond atomRefs2="a73 a74" order="S"/>
                  <bond atomRefs2="a73 a80" order="S"/>
                  <bond atomRefs2="a73 a79" order="S"/>
                  <bond atomRefs2="a74 a82" order="S"/>
                  <bond atomRefs2="a74 a81" order="S"/>
               </bondArray>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">534.2376159999998</scalar>
               </property>
               <formula convention="iupac:inchi"
                        inline="InChI=1S/C15H19F5N.C9H18N.C4H8O.Co/c1-14(2)6-5-7-15(3,4)21(14)22-13-11(19)9(17)8(16)10(18)12(13)20;1-8(2)6-5-7-9(3,4)10-8;1-2-4-5-3-1;/h5-7H2,1-4H3;5-7H2,1-4H3;1-4H2;/q;-1;;+1">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:35,37,36,38,34,32,33,61,60,62,59,57,58,30,31,65,66,64,67,68,29,63;7,9,8,10,6,4,5,2,3,1;73,74,72,70,71;69/E:(1,2,3,4)(6,7)(9,10)(11,12)(14,15)(17,18)(19,20);(1,2,3,4)(6,7)(8,9);(1,2)(3,4);/CRV:8.3,9.3,10.3,11.3,12.3,13.3,22.2;10-1;;/rA:82NCCCCCCCCCHHHHHHHHHHHHHHHHHHN4CCCCCCCCCHHHHHHHHHHHHHHHHHHC3C3C3C3C3C3H2FFFFFCoCOCCCHHHHHHHH/rB:s1;s1;s2;s3;s4s5;s2;s3;s2;s3;s4;s5;s4;s5;s6;s6;s7;s8;s7;s8;s7;s8;s9;s10;s9;s10;s9;s10;;s29;s29;s30;s31;s32s33;s30;s31;s30;s31;s32;s33;s32;s33;s34;s34;s35;s36;s35;s36;s35;s36;s37;s38;s37;s38;s37;s38;;s57;s58;s59;s60;s57s61;s29s58;s62;s61;s60;s59;s57;s1s29;;s70;s71;s72;s70s73;s70;s70;s72;s72;s73;s73;s74;s74;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;</scalar>
               </formula>
            </molecule>
         </module>
      </module>
   </module>
</module>
