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                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 5 6 7 7 8 9 9 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 20 20 21 21 21 23 23 25 25 26 26 26 27 27 28 29 29 32 33 33 34 34 35 35 36 36 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">30 30 30 31 31 31 19 21 19 22 26 22 28 33 24 14 15 16 17 15 18 39 19 40 41 42 43 44 45 46 20 47 22 48 23 24 49 25 27 28 50 30 31 51 29 52 32 32 53 54 34 35 36 55 37 56 38 57 38 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.3324 1.3325 1.3322 1.3323 1.3314 1.3321 1.3366 1.4219 1.2079 1.358 1.4044 1.2038 1.3634 1.3762 1.1502 1.4875 1.524 1.5112 1.5084 1.5244 1.4774 1.0859 1.4705 1.083 1.0913 1.0909 1.0904 1.0913 1.0864 1.0908 1.3375 1.0847 1.4589 1.0822 1.5084 1.465 1.0939 1.3919 1.3847 1.386 1.0828 1.5297 1.5272 1.0959 1.39 1.0822 1.3925 1.3826 1.0816 1.0825 1.3854 1.389 1.3886 1.0814 1.3871 1.0829 1.3874 1.082 1.3894 1.082 1.0817</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">19 22 28 14 14 15 15 16 13 13 15 15 18 13 13 14 14 19 13 13 13 41 41 42 13 13 13 44 44 45 14 14 20 7 7 8 18 18 22 7 7 7 23 23 24 9 9 10 21 21 25 23 23 28 9 9 9 30 30 31 23 23 29 11 11 25 27 27 32 1 1 1 2 2 3 4 4 4 5 5 6 28 28 29 11 11 34 33 33 36 33 33 37 34 34 38 35 35 38 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">7 9 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">21 26 33 16 17 16 17 17 18 39 18 39 39 19 40 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 20 47 47 8 15 15 22 48 48 23 24 49 24 49 49 10 20 20 25 27 27 28 50 50 30 31 51 31 51 51 29 52 52 25 32 32 32 53 53 2 3 26 3 26 26 5 6 26 6 26 26 29 54 54 34 35 35 36 55 55 37 56 56 38 57 57 38 58 58 37 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">117.9321 117.8827 120.2167 116.4011 121.6623 113.8567 122.3351 112.5818 123.1897 115.7221 122.3575 111.7335 113.1822 125.8725 114.9543 123.2157 114.6018 110.7358 110.2839 110.8775 111.9406 107.8577 107.8009 107.9285 108.8768 114.9389 110.4105 107.1126 107.4037 107.8007 126.5076 117.0894 116.338 122.3344 114.0864 123.5789 123.028 119.5765 117.3637 112.6867 104.7259 111.2857 110.2295 110.1731 107.4879 122.1123 110.6352 127.2524 119.2118 119.7651 121.0004 119.1666 119.8798 120.9421 108.4932 106.1899 112.1779 114.9567 107.4807 107.6462 119.1178 120.322 120.5542 123.4797 116.1533 120.3624 120.6305 119.9115 119.4548 107.5012 107.7375 113.181 108.0503 109.2907 110.9001 107.7896 107.3433 112.8684 108.0829 111.3508 109.2202 119.7037 119.7995 120.4969 117.6303 121.2958 121.0182 119.3158 119.9958 120.6875 119.0695 120.6665 120.2635 120.3666 119.3858 120.2457 120.5528 119.3339 120.1128 119.6645 120.1898 120.1448</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="2">A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">180.1025</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6311</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">21 21 19 19 19 26 26 22 22 22 33 33 28 28 16 16 17 17 16 16 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 18 18 39 39 13 13 15 15 39 39 13 13 14 14 40 40 14 14 47 47 18 18 48 48 7 7 24 24 49 49 21 21 27 27 21 21 25 25 23 23 50 50 9 9 9 31 31 31 51 51 51 9 9 9 30 30 30 51 51 51 23 23 52 52 11 11 25 25 27 27 53 53 11 11 35 35 11 11 34 34 33 33 55 55 33 33 56 56 34 34 57 57 35 35 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">7 7 7 7 7 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">19 19 21 21 21 22 22 26 26 26 28 28 33 33 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 29 29 29 29 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">8 15 23 24 49 10 20 30 31 51 25 32 34 35 18 39 18 39 19 40 19 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 19 40 19 40 20 47 20 47 20 47 7 8 7 8 7 8 22 48 22 48 9 10 9 10 25 27 25 27 25 27 28 50 28 50 29 52 29 52 11 32 11 32 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 32 53 32 53 29 54 29 54 28 54 28 54 36 55 36 55 37 56 37 56 38 57 38 57 38 58 38 58 37 59 37 59 36 59 36 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-4.1499 175.6606 88.1673 -152.0059 -36.1661 4.2106 -175.89 -105.6745 130.243 12.9056 18.0737 -162.7064 -125.3548 57.3339 144.596 -2.2553 0.5162 -146.335 -141.5279 3.4005 -0.552 144.3764 -86.8694 153.733 33.1472 -154.7902 85.8122 -34.7736 60.3925 -59.0051 -179.5909 93.1175 -27.0118 -149.204 166.3895 46.2602 -75.9319 -52.1948 -172.324 65.4838 -1.9724 -141.9027 136.9866 -2.9437 157.7474 -25.3051 83.7753 -99.2772 -54.6575 122.29 -38.5999 141.2079 33.9941 -146.1981 175.2515 -4.9408 -5.2826 176.8236 177.7498 -0.144 -177.4837 2.4092 0.4538 -179.6533 56.7337 -124.9801 -59.861 118.4252 -178.3233 -0.0371 176.6959 -2.0786 -1.5684 179.657 -177.2276 1.8836 1.0272 -179.8615 -179.9248 0.8868 -1.1636 179.6479 -65.4661 54.301 173.3175 53.2153 172.9823 -68.0011 173.0244 -67.2086 51.808 58.6205 -179.9875 -60.6981 -61.3414 60.0506 179.3399 178.9411 -59.6669 59.6224 0.2026 179.5556 -178.9066 0.4465 -178.9323 1.0704 0.3136 -179.6837 -0.8671 179.1303 179.7769 -0.2257 -177.8982 1.7567 -0.579 179.0759 178.3673 -1.9015 1.1468 -179.1219 -0.4825 -179.9794 179.8651 0.3682 -0.6629 179.5828 179.6048 -0.1495 0.9552 -179.4008 -179.5522 0.0918 -0.3758 179.9801 179.3765 -0.2676</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="g:primbasis">
                  <module cmlx:templateRef="ernie">
                     <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                     <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                     <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                  </module>
                  <list cmlx:templateRef="symmadaptcart">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1000</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <list cmlx:templateRef="symmadapt">
                     <array dataType="xsd:integer" dictRef="cc:adapted" size="1">962</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1536</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1000</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">4717.1085578585</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 962 RedAO= T EigKep= 1.24D-06 NBF= 962</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 957 1.00D-06 EigRej= 9.46D-07 NBFU= 957</array>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 46 out of a maximum of 311</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=""
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                        <array dataType="xsd:double" dictRef="cc:newval" size="301">2.53981 2.54393 2.54520 2.54554 2.54275 2.54315 2.55764 2.73239 2.30310 2.62468 2.66646 2.28754 2.61320 2.63670 2.18085 2.82763 2.91662 2.86807 2.86468 2.91376 2.79866 2.05150 2.78032 2.04476 2.06833 2.06740 2.06461 2.06778 2.05627 2.06686 2.53802 2.05205 2.75630 2.04442 2.86575 2.77615 2.06266 2.64142 2.63061 2.62756 2.04193 2.90490 2.89855 2.06364 2.64000 2.04760 2.64126 2.62438 2.04774 2.04686 2.62753 2.63274 2.63516 2.04432 2.63404 2.04672 2.63623 2.04849 2.63881 2.04851 2.04808 2.06057 2.04761 2.11147 2.04597 2.10804 1.99622 2.10619 1.97677 2.15328 2.02825 2.14736 1.92704 1.97161 2.17669 2.00967 2.17455 2.00495 1.92914 1.91646 1.92896 1.94982 1.88617 1.88860 1.89220 1.90405 1.98304 1.91771 1.88838 1.88280 1.88516 2.20296 2.04158 2.03835 2.13994 1.98580 2.15745 2.14493 2.10375 2.03227 1.95630 1.83515 1.91868 1.93989 1.92611 1.88455 2.12346 1.91624 2.24337 2.08038 2.08965 2.11261 2.07752 2.09177 2.11388 1.90301 1.87236 1.95569 1.99248 1.86843 1.87347 2.07887 2.09801 2.10628 2.16273 2.01539 2.10466 2.10392 2.09277 2.08649 1.87951 1.87916 1.97460 1.88207 1.90888 1.93653 1.87973 1.87384 1.97069 1.88285 1.94137 1.91208 2.08860 2.07814 2.11637 2.04267 2.12071 2.11790 2.08014 2.08350 2.11944 2.07605 2.09426 2.11281 2.09948 2.08503 2.09865 2.10235 2.08379 2.09703 2.09018 2.09728 2.09571 3.13202 3.11778 -0.09001 3.04900 1.76580 -2.40767 -0.38320 0.03112 -3.12534 -1.86818 2.24892 0.19697 0.21895 -2.95315 -2.21477 0.99240 2.50254 -0.07488 -0.03568 -2.61309 -2.42126 0.07112 0.03289 2.52527 -1.53959 2.66437 0.55588 -2.73501 1.46895 -0.63954 1.04268 -1.03655 3.13815 1.54744 -0.56093 -2.67503 2.80929 0.70093 -1.41317 -1.01275 -3.12111 1.04797 0.00554 -2.47506 2.40728 -0.07332 2.74799 -0.42061 1.44362 -1.72498 -0.94167 2.17292 -0.82586 2.31313 0.43520 -2.70900 2.93986 -0.20434 -0.10437 3.11176 3.06419 -0.00286 -2.98444 0.14097 0.08545 -3.07232 0.88425 -2.29252 -1.16377 1.94264 3.02906 -0.14771 3.08562 -0.04984 -0.02032 3.12741 -3.09302 0.04149 0.01273 -3.13594 3.12110 0.01150 -0.02671 -3.13631 -1.13358 0.96135 3.03540 0.95981 3.05473 -1.15440 3.03048 -1.15779 0.91627 1.03130 -3.13618 -1.05612 -1.07920 1.03651 3.11657 3.13618 -1.03130 1.04876 0.00383 -3.13885 -3.13065 0.00986 -3.10753 0.02040 0.00466 3.13258 -0.01244 -3.14005 3.13024 0.00262 -3.09417 0.06301 -0.01804 3.13914 3.09857 -0.05517 0.02538 -3.12837 -0.00107 -3.13355 3.12461 -0.00787 -0.01373 3.13379 3.14014 0.00448 0.01231 -3.13313 -3.13846 -0.00072 -0.00481 3.14064 3.13081 -0.00693</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.itemconverge">
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:string" delimiter="|" dictRef="g:item" size="4">|Maximum Force|RMS     Force|Maximum Displacement|RMS     Displacement|</array>
                        <array dataType="xsd:double" dictRef="g:value" size="4">0.000014 0.000003 0.001255 0.000350</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">-9.687691e-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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 5 6 7 7 8 9 9 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 20 20 21 21 21 23 23 25 25 26 26 26 27 27 28 29 29 32 33 33 34 34 35 35 36 36 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">30 30 30 31 31 31 19 21 19 22 26 22 28 33 24 14 15 16 17 15 18 39 19 40 41 42 43 44 45 46 20 47 22 48 23 24 49 25 27 28 50 30 31 51 29 52 32 32 53 54 34 35 36 55 37 56 38 57 38 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.344 1.3462 1.3469 1.347 1.3456 1.3458 1.3534 1.4459 1.2188 1.3889 1.411 1.2105 1.3829 1.3953 1.1541 1.4963 1.5434 1.5177 1.5159 1.5419 1.481 1.0856 1.4713 1.082 1.0945 1.094 1.0925 1.0942 1.0881 1.0937 1.3431 1.0859 1.4586 1.0819 1.5165 1.4691 1.0915 1.3978 1.3921 1.3904 1.0805 1.5372 1.5338 1.092 1.397 1.0835 1.3977 1.3888 1.0836 1.0832 1.3904 1.3932 1.3945 1.0818 1.3939 1.0831 1.395 1.084 1.3964 1.084 1.0838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">19 22 28 14 14 15 15 16 13 13 15 15 18 13 13 14 14 19 13 13 13 41 41 42 13 13 13 44 44 45 14 14 20 7 7 8 18 18 22 7 7 7 23 23 24 9 9 10 21 21 25 23 23 28 9 9 9 30 30 31 23 23 29 11 11 25 27 27 32 1 1 1 2 2 3 4 4 4 5 5 6 28 28 29 11 11 34 33 33 36 33 33 37 34 34 38 35 35 38 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">7 9 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">21 26 33 16 17 16 17 17 18 39 18 39 39 19 40 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 20 47 47 8 15 15 22 48 48 23 24 49 24 49 49 10 20 20 25 27 27 28 50 50 30 31 51 31 51 51 29 52 52 25 32 32 32 53 53 2 3 26 3 26 26 5 6 26 6 26 26 29 54 54 34 35 35 36 55 55 37 56 56 38 57 57 38 58 58 37 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">118.0633 117.319 120.9786 117.2239 120.7834 114.3733 120.6779 113.2602 123.375 116.2109 123.032 110.4115 112.9651 124.7201 115.1456 124.5888 114.8739 110.5317 109.8048 110.5213 111.7165 108.07 108.2088 108.4152 109.094 113.6203 109.8764 108.1963 107.8761 108.0118 126.2198 116.9743 116.7891 122.6093 113.7778 123.6127 122.8947 120.5358 116.4409 112.0908 105.1442 109.9325 111.1467 110.3576 107.9768 121.6651 109.7931 128.5353 119.196 119.7286 121.044 119.033 119.8481 121.1179 109.0338 107.2799 112.0528 114.1613 107.0522 107.341 119.1102 120.2073 120.6812 123.9176 115.4714 120.5879 120.5458 119.9068 119.5473 107.6881 107.6682 113.1365 107.8352 109.3709 110.9539 107.7013 107.3636 112.9132 107.8794 111.2312 109.5537 119.6683 119.0683 121.2587 117.0369 121.5066 121.3469 119.1831 119.3766 121.4341 118.9491 119.9921 121.0551 120.2912 119.4626 120.2442 120.4557 119.3923 120.1511 119.7586 120.1658 120.0753</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <array dataType="xsd:string" dictRef="g:symbol" size="1">A103</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="1">12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="1">24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="1">21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="1">11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4529</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="3">-DE/DX|=|0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="135">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="135">21 21 19 19 19 26 26 22 22 22 33 33 28 28 16 16 17 17 16 16 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 18 18 39 39 13 13 15 15 39 39 13 13 14 14 40 40 14 14 47 47 18 18 48 48 7 7 24 24 49 49 21 21 27 27 21 21 25 25 23 23 50 50 9 9 9 31 31 31 51 51 51 9 9 9 30 30 30 51 51 51 23 23 52 52 11 11 25 25 27 27 53 53 11 11 35 35 11 11 34 34 33 33 55 55 33 33 56 56 34 34 57 57 35 35 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="135">7 7 7 7 7 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="135">19 19 21 21 21 22 22 26 26 26 28 28 33 33 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 29 29 29 29 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="135">8 15 23 24 49 10 20 30 31 51 25 32 34 35 18 39 18 39 19 40 19 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 19 40 19 40 20 47 20 47 20 47 7 8 7 8 7 8 22 48 22 48 9 10 9 10 25 27 25 27 25 27 28 50 28 50 29 52 29 52 11 32 11 32 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 32 53 32 53 29 54 29 54 28 54 28 54 36 55 36 55 37 56 37 56 38 57 38 57 38 58 38 58 37 59 37 59 36 59 36</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="135">-5.1549 174.6988 101.1415 -137.9817 -21.989 1.7772 -179.0728 -107.0477 128.8437 11.2754 12.51 -169.234 -126.877 56.8818 143.3901 -4.2896 -2.0375 -149.7172 -138.7359 4.0753 1.8759 144.6871 -88.2128 152.656 31.8485 -156.7053 84.1635 -36.644 59.7394 -59.3918 179.8007 88.6591 -32.1415 -153.2704 160.9609 40.1603 -80.9687 -58.0267 -178.8274 60.0437 0.3118 -141.8076 137.9181 -4.2013 157.4538 -24.0927 82.7203 -98.8262 -53.9433 124.5102 -47.296 132.556 24.9573 -155.1907 168.4557 -11.6923 -5.9807 178.2908 175.5633 -0.1652 -171.0017 8.0734 4.8896 -176.0352 50.6815 -131.3362 -66.6602 111.3221 173.5719 -8.4458 176.7897 -2.8581 -1.1653 179.187 -177.2146 2.3792 0.7296 -179.6767 178.8308 0.6598 -1.5261 -179.6971 -64.9443 55.0865 173.9212 54.9995 175.0303 -66.1349 173.6391 -66.3301 52.5046 59.0942 -179.684 -60.5068 -61.8287 59.393 178.5702 179.6959 -59.0824 60.0949 0.2198 -179.8423 -179.3719 0.566 -178.0522 1.1647 0.2667 179.4835 -0.7131 -179.9123 179.3488 0.1496 -177.2825 3.6103 -1.0348 179.8579 177.5349 -3.1612 1.4553 -179.2408 -0.0605 -179.5391 179.0277 -0.4508 -0.7876 179.5527 179.9161 0.2564 0.7056 -179.5152 -179.8199 -0.0408 -0.2754 179.9452 179.3818</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="135">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0790973772</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C26H21F6NO5</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="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.312533"
                                 y3="0.112303"
                                 z3="1.3861">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.60591"
                                 y3="-0.974596"
                                 z3="2.110495">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.579136"
                                 y3="-1.828304"
                                 z3="2.27746">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.273428"
                                 y3="-0.652066"
                                 z3="-1.074801">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="4.796499"
                                 y3="-2.525957"
                                 z3="-0.154696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="3.502518"
                                 y3="-2.487017"
                                 z3="-1.878671">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.990308"
                                 y3="-0.048653"
                                 z3="0.565089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-2.944653"
                                 y3="-1.50444"
                                 z3="2.253646">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.605715"
                                 y3="-1.0703"
                                 z3="-0.577617">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="0.053171"
                                 y3="-2.625899"
                                 z3="-0.129049">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.584039"
                                 y3="2.566046"
                                 z3="0.398492">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-4.12199"
                                 y3="3.020195"
                                 z3="0.216424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-3.992291"
                                 y3="-2.28075"
                                 z3="-1.205478">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-2.510889"
                                 y3="-2.24486"
                                 z3="-1.334977">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.134392"
                                 y3="-2.344238"
                                 z3="0.052512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-4.665701"
                                 y3="-3.588351"
                                 z3="-1.5527">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-4.845607"
                                 y3="-1.082918"
                                 z3="-1.540475">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.767003"
                                 y3="-1.049908"
                                 z3="-1.783834">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.01372"
                                 y3="-1.287033"
                                 z3="1.067474">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.479235"
                                 y3="-0.778166"
                                 z3="-1.545401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.970571"
                                 y3="1.040549"
                                 z3="1.478867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.362456"
                                 y3="-1.605475"
                                 z3="-0.687838">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.572277"
                                 y3="1.431683"
                                 z3="1.887738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.614755"
                                 y3="2.142108"
                                 z3="0.759223">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.649228"
                                 y3="1.778514"
                                 z3="0.905359">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.569896"
                                 y3="-1.792241"
                                 z3="0.144624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.235469"
                                 y3="1.475476"
                                 z3="3.230172">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.613884"
                                 y3="2.204078"
                                 z3="1.285391">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="0.039101"
                                 y3="1.89357"
                                 z3="3.594433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.780418"
                                 y3="-1.104396"
                                 z3="1.494687">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.80895"
                                 y3="-1.856714"
                                 z3="-0.745892">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.960082"
                                 y3="2.265679"
                                 z3="2.632745">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="1.253129"
                                 y3="2.8808"
                                 z3="-0.899732">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="1.900741"
                                 y3="2.192509"
                                 z3="-1.912798">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="0.34487"
                                 y3="3.89131"
                                 z3="-1.188069">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="1.625978"
                                 y3="2.512658"
                                 z3="-3.235762">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="0.070716"
                                 y3="4.192938"
                                 z3="-2.513951">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="0.705086"
                                 y3="3.504507"
                                 z3="-3.540631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.041062"
                                 y3="-3.177598"
                                 z3="-1.632435">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-3.064643"
                                 y3="-3.323868"
                                 z3="0.509053">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.876769"
                                 y3="-3.632823"
                                 z3="-2.622444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.612336"
                                 y3="-3.691522"
                                 z3="-1.020358">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-4.043069"
                                 y3="-4.447034"
                                 z3="-1.299796">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.168714"
                                 y3="-1.159226"
                                 z3="-2.580023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.350513"
                                 y3="-0.122271"
                                 z3="-1.429285">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-5.742738"
                                 y3="-1.069491"
                                 z3="-0.92012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.300818"
                                 y3="-0.341314"
                                 z3="-2.40788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.032586"
                                 y3="0.109892"
                                 z3="-1.973277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-3.576739"
                                 y3="0.827229"
                                 z3="2.36417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.93028"
                                 y3="1.73238"
                                 z3="-0.139303">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="2.251331"
                                 y3="-2.821387"
                                 z3="0.345631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-1.961167"
                                 y3="1.201286"
                                 z3="3.984788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="0.313494"
                                 y3="1.939539"
                                 z3="4.639624">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.947439"
                                 y3="2.60429"
                                 z3="2.919546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.615971"
                                 y3="1.418828"
                                 z3="-1.669286">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.147506"
                                 y3="4.435187"
                                 z3="-0.391577">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.130834"
                                 y3="1.975627"
                                 z3="-4.027819">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.641209"
                                 y3="4.974724"
                                 z3="-2.743441">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.486074"
                                 y3="3.744922"
                                 z3="-4.572315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C26H21F6NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">520.2723191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/26C.6F.N.5O.21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;5;6;12;7;8;9;10;11;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nF0F0F0F0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.3125,.1123,1.3861;1.6059,-.9746,2.1105;3.5791,-1.8283,2.2775;4.2734,-.6521,-1.0748;4.7965,-2.526,-.1547;3.5025,-2.487,-1.8787;-2.9903,-.0487,.5651;-2.9447,-1.5044,2.2536;1.6057,-1.0703,-.5776;.0532,-2.6259,-.129;1.584,2.566,.3985;-4.122,3.0202,.2164;-3.9923,-2.2807,-1.2055;-2.5109,-2.2449,-1.335;-3.1344,-2.3442,.0525;-4.6657,-3.5884,-1.5527;-4.8456,-1.0829,-1.5405;-1.767,-1.0499,-1.7838;-3.0137,-1.287,1.0675;-.4792,-.7782,-1.5454;-2.9706,1.0405,1.4789;.3625,-1.6055,-.6878;-1.5723,1.4317,1.8877;-3.6148,2.1421,.7592;-.6492,1.7785,.9054;2.5699,-1.7922,.1446;-1.2355,1.4755,3.2302;.6139,2.2041,1.2854;.0391,1.8936,3.5944;2.7804,-1.1044,1.4947;3.8089,-1.8567,-.7459;.9601,2.2657,2.6327;1.2531,2.8808,-.8997;1.9007,2.1925,-1.9128;.3449,3.8913,-1.1881;1.626,2.5127,-3.2358;.0707,4.1929,-2.514;.7051,3.5045,-3.5406;-2.0411,-3.1776,-1.6324;-3.0646,-3.3239,.5091;-4.8768,-3.6328,-2.6224;-5.6123,-3.6915,-1.0204;-4.0431,-4.447,-1.2998;-5.1687,-1.1592,-2.58;-4.3505,-.1223,-1.4293;-5.7427,-1.0695,-.9201;-2.3008,-.3413,-2.4079;-.0326,.1099,-1.9733;-3.5767,.8272,2.3642;-.9303,1.7324,-.1393;2.2513,-2.8214,.3456;-1.9612,1.2013,3.9848;.3135,1.9395,4.6396;1.9474,2.6043,2.9195;2.616,1.4188,-1.6693;-.1475,4.4352,-.3916;2.1308,1.9756,-4.0278;-.6412,4.9747,-2.7434;.4861,3.7449,-4.5723;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1221535 0.0866697 0.0756284</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73759 -24.73586 -24.73536 -24.73490 -24.73382 -24.73371 -19.20217 -19.19097 -19.17340 -19.13421 -19.12797 -14.33432 -10.45410 -10.45269 -10.32611 -10.32160 -10.29338 -10.28772 -10.24736 -10.23959 -10.23373 -10.20563 -10.20117 -10.20056 -10.19584 -10.19455 -10.18657 -10.18236 -10.18138 -10.17890 -10.17868 -10.17840 -10.17777 -10.17773 -10.17589 -10.17328 -10.15646 -10.15617 -1.35553 -1.35031 -1.26264 -1.26016 -1.25891 -1.25686 -1.14925 -1.14274 -1.09971 -1.05794 -1.04839 -0.93671 -0.90108 -0.88226 -0.86530 -0.85216 -0.81980 -0.80573 -0.77476 -0.75895 -0.75515 -0.74373 -0.74164 -0.73250 -0.71559 -0.69315 -0.68483 -0.66342 -0.65324 -0.64026 -0.63840 -0.63270 -0.62762 -0.62343 -0.61801 -0.61210 -0.60315 -0.59549 -0.58659 -0.57070 -0.56231 -0.55449 -0.55269 -0.52122 -0.51939 -0.50697 -0.50485 -0.50230 -0.50079 -0.49845 -0.49676 -0.49539 -0.49177 -0.48618 -0.48174 -0.47982 -0.47703 -0.46804 -0.46519 -0.45973 -0.45827 -0.45328 -0.45155 -0.44860 -0.44691 -0.44040 -0.43990 -0.43529 -0.43054 -0.42864 -0.42632 -0.42055 -0.41718 -0.41234 -0.41001 -0.39926 -0.39710 -0.39244 -0.38744 -0.38338 -0.38164 -0.37823 -0.37603 -0.37331 -0.36778 -0.36137 -0.35838 -0.35281 -0.34652 -0.34557 -0.34030 -0.33180 -0.32681 -0.31373 -0.30431 -0.28141 -0.27581 -0.26862 -0.26416 -0.26222 -0.23458</array>
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                  <module cmlx:templateRef="l601.state">
                     <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                  </module>
                  <list cmlx:templateRef="multipole" dictRef="cc:multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.3648 -1.9299 -3.9127</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">4.9625</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-226.5943 -225.4751 -203.7299</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">13.2822 7.5988 11.1048</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-7.9946 -6.8753 14.8699 13.2822 7.5988 11.1048</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">82.8988 -135.0022 7.2303 60.4904 -126.2275 -7.5276 36.1886 36.4170 -20.0816 -30.0156</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10095.8493 -6596.8888 -3978.0615 331.7229 56.5203 -2.6168 -27.6957 40.8442 43.6589 -2997.9731 -2324.7137 -1765.9160 159.4732 138.7679 -78.8508</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">C26H21F6NO5</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="1">
                        <atomArray>
                           <atom elementType="F"
                                 id="a1"
                                 x3="3.147766"
                                 y3="-0.176103"
                                 z3="-1.521497">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="1.397108"
                                 y3="0.919023"
                                 z3="-2.195271">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="3.3835"
                                 y3="1.766875"
                                 z3="-2.464092">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="4.276728"
                                 y3="0.661053"
                                 z3="0.855204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
                           <atom elementType="H"
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                                 x3="0.606346"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="2.167839"
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="2.858458"
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-0.152667"
                                 y3="-4.12803"
                                 z3="0.995267">
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="2.408415"
                                 y3="-1.25734"
                                 z3="4.129715">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="-0.62525"
                                 y3="-4.221192"
                                 z3="3.432808">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="0.647589"
                                 y3="-2.778388"
                                 z3="5.003976">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C26H21F6NO5"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">520.2723191999997</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/26C.6F.N.5O.21H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;5;6;12;7;8;9;10;11;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nF0F0F0F0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1478,-.1761,-1.5215;1.3971,.919,-2.1953;3.3835,1.7669,-2.4641;4.2767,.6611,.8552;4.7081,2.5371,-.1555;3.5382,2.5276,1.6788;-2.8593,-.0504,-.6487;-3.1326,1.4087,-2.3491;1.5362,1.0534,.5228;-.0169,2.6767,.1873;1.7122,-2.5778,-.1366;-4.1609,-3.0959,-.4114;-4.1104,2.1136,1.1264;-2.6244,2.1427,1.2994;-3.2122,2.2303,-.1233;-4.8742,3.3796,1.4692;-4.8984,.8472,1.3971;-1.837,.9831,1.7776;-3.0684,1.1884,-1.1521;-.5273,.7722,1.5675;-2.8213,-1.1625,-1.572;.285,1.627,.7091;-1.4024,-1.602,-1.8774;-3.578,-2.2351,-.9124;-.5235,-1.8522,-.8196;2.462,1.7628,-.2712;-1.0074,-1.7907,-3.1988;.7554,-2.3196,-1.1011;.2845,-2.2521,-3.4628;2.6097,1.0511,-1.6257;3.7659,1.8643,.5301;1.1632,-2.5239,-2.4223;1.373,-2.6293,1.2158;2.107,-1.8271,2.0825;.3975,-3.5042,1.689;1.8441,-1.8863,3.4507;.1374,-3.5483,3.0576;.8556,-2.7398,3.941;-2.1941,3.0959,1.5906;-3.174,3.2143,-.5718;-5.1398,3.3764,2.5309;-5.7992,3.4386,.8881;-4.2825,4.2757,1.2679;-5.1843,.8224,2.453;-4.3488,-.0646,1.1724;-5.8152,.8451,.8008;-2.3621,.2438,2.3749;-.0368,-.0973,1.9845;-3.3438,-.8991,-2.4934;-.8461,-1.6866,.1982;2.1278,2.7814,-.4795;-1.6982,-1.5876,-4.0086;.6063,-2.4011,-4.4867;2.1678,-2.8807,-2.6137;2.8585,-1.1607,1.6807;-.1527,-4.128,.9953;2.4084,-1.2573,4.1297;-.6252,-4.2212,3.4328;.6476,-2.7784,5.004;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1252401 0.0850187 0.0781191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 981 981 981 981 981 MxSgAt= 59 MxSgA2= 59.</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 962 RedAO= T EigKep= 1.08D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 6.68D-07 NBFU= 958</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 986 986 986 986 986 MxSgAt= 59 MxSgA2= 59.</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="l716.dipole">
                  <array cmlx:templateRef="dipole"
                         dataType="xsd:double"
                         dictRef="x:d"
                         size="3">-9.30388969e-01 -7.59296141e-01 -1.53937678e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="59">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="59">9 9 9 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 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 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001897775 -0.011792064 0.004043897</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012290560 0.002207775 -0.003019368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007685944 0.002930492 -0.010769424</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001087889 -0.012523590 0.005397527</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009040944 0.002116321 -0.010455700</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002025133 0.009722667 0.009287098</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001875152 0.002611912 0.012341436</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003428896 -0.000330255 -0.018402260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006215473 -0.011955284 0.004002236</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001601411 0.012198563 -0.010263049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010324126 -0.004822485 -0.005377254</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003722562 -0.004249401 0.006327137</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003561990 0.002698337 0.004805456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007153967 0.000168037 0.005749373</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000598925 0.000913248 -0.009796536</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000235861 0.004362351 -0.000374770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002756416 -0.003085563 0.002785854</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001235966 0.001525545 0.003860967</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002891702 0.009375256 0.007421691</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001947612 -0.003896784 0.001332708</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005468524 -0.009240313 -0.002991680</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009243612 0.000800883 0.010528982</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000107203 0.000552513 -0.000355984</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000193003 0.002733761 -0.003657968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000085345 0.002237402 0.005392652</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000283245 0.004347509 -0.002263911</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003711235 0.000680418 -0.004091832</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006029914 0.001288564 -0.004794699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000262866 -0.001182819 -0.004684420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002343888 0.004000415 0.004847171</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006609870 0.000114873 -0.003758638</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003228224 -0.002989612 -0.002742630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000030211 0.001362147 0.007714443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004656988 0.001635143 -0.001815005</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003866287 -0.003158065 -0.001368526</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003887795 0.002532797 0.001989379</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003823794 -0.002042300 0.002506849</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000055528 0.000130529 0.005302281</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000849767 -0.001036252 -0.001253916</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000304340 -0.001396327 -0.000661542</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000137117 0.000055995 0.002236340</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002251083 0.000132169 -0.000693609</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001278225 0.000507642 -0.001001990</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000196472 0.001227960 0.001892705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001128025 -0.001391300 -0.002172605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001724657 0.000485497 -0.001238351</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001199431 -0.000240449 0.000389956</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001380434 -0.000777118 -0.001366877</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001184477 0.001785446 0.000736802</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000397105 -0.000172239 -0.000845558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000067967 -0.002645342 0.000767958</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000612394 0.000546529 -0.000396120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000022593 -0.000336454 -0.001497158</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001296443 -0.000157656 0.001128979</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000146664 0.000782108 -0.002020241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000207167 0.000644222 -0.001676484</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001135070 0.000699473 0.000730410</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001102927 -0.000728090 0.000762396</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000016209 0.000035265 0.001525424</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.018402260</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004541781</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l502">
                  <scalar dataType="xsd:string" dictRef="g:l502.type">Closed</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">-2033.96212367582</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96861439216</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.006490716347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96861699325</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002601091</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96867306147</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000056068220</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96868215755</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000009096078</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96868328518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001127625</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96868331717</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000031992</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96868332588</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000008708</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96868332602</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96868332638</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000359</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96868332627</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000108</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96868332634</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000073</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">-2033.96868333</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.026535264482e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.421730932978e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.434217843942e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1413558974 LenY=  1412557974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT1078574.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-22T02:52:47.000</scalar>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.005626 -0.031385 -0.040650 -0.037353 -0.073996 -0.061819 0.270106 -0.268638 0.331495 -0.210536 -0.010669 -0.326785 -0.074752 0.518673 -0.136725 -0.271195 -0.686078 -0.169667 -0.345048 -0.049213 0.473343 -1.015637 0.502468 -0.536930 0.015249 -1.129247 -0.340841 -0.716113 -0.089076 0.456716 0.690482 0.031382 -0.109814 0.006176 0.093744 -0.242622 -0.263185 -0.180127 0.213712 0.203504 0.172334 0.164363 0.161721 0.166353 0.153701 0.172143 0.205114 0.250794 0.250667 0.197697 0.344614 0.165048 0.170490 0.169651 0.191433 0.176213 0.162866 0.167287 0.162936</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73767 -24.73586 -24.73569 -24.73564 -24.73413 -24.73392 -19.20046 -19.19045 -19.17308 -19.13883 -19.12989 -14.33563 -10.45736 -10.45552 -10.32953 -10.32477 -10.29614 -10.28904 -10.24958 -10.24146 -10.23560 -10.20934 -10.20525 -10.20467 -10.19936 -10.19772 -10.18927 -10.18419 -10.18412 -10.18160 -10.18135 -10.18106 -10.18026 -10.18018 -10.17773 -10.17605 -10.15889 -10.15803 -1.34704 -1.34180 -1.25821 -1.25617 -1.25411 -1.25308 -1.13852 -1.13124 -1.08784 -1.05557 -1.04271 -0.93527 -0.89575 -0.87937 -0.86261 -0.84851 -0.81621 -0.80565 -0.77178 -0.75770 -0.75315 -0.74259 -0.74031 -0.73057 -0.71334 -0.69284 -0.68448 -0.66095 -0.64910 -0.63551 -0.63406 -0.62897 -0.62572 -0.61919 -0.61542 -0.60697 -0.60244 -0.59341 -0.58288 -0.56814 -0.55882 -0.55283 -0.55032 -0.52175 -0.51850 -0.50521 -0.50315 -0.50010 -0.49866 -0.49650 -0.49519 -0.49240 -0.48792 -0.48397 -0.47738 -0.47649 -0.47534 -0.46688 -0.46430 -0.45850 -0.45766 -0.45330 -0.45136 -0.44757 -0.44691 -0.44041 -0.43983 -0.43521 -0.43021 -0.42921 -0.42723 -0.41890 -0.41729 -0.41246 -0.40643 -0.39954 -0.39715 -0.39310 -0.38906 -0.38407 -0.38297 -0.37849 -0.37670 -0.37228 -0.36762 -0.35969 -0.35685 -0.35203 -0.34688 -0.34511 -0.33992 -0.33124 -0.32774 -0.31248 -0.30653 -0.28353 -0.27456 -0.26857 -0.26452 -0.26248 -0.23497</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="819">-0.07519 -0.04388 -0.02519 -0.02239 -0.01946 -0.00965 -0.00006 0.00271 0.01028 0.01221 0.01437 0.01913 0.02334 0.02561 0.03019 0.03151 0.03460 0.03683 0.04197 0.04462 0.04695 0.04935 0.05012 0.05234 0.05355 0.05517 0.05956 0.06124 0.06672 0.07131 0.07415 0.07475 0.07894 0.08005 0.08227 0.08497 0.09019 0.09426 0.09579 0.09820 0.09889 0.10247 0.10414 0.10930 0.11224 0.11382 0.11499 0.11740 0.11940 0.11985 0.12409 0.12458 0.12547 0.12760 0.12928 0.13329 0.13476 0.13864 0.13970 0.14070 0.14313 0.14439 0.14663 0.14890 0.15229 0.15644 0.15835 0.15853 0.16193 0.16250 0.16787 0.16907 0.17010 0.17243 0.17268 0.17619 0.17740 0.18091 0.18376 0.18532 0.18608 0.18795 0.18811 0.19339 0.19475 0.19629 0.19874 0.20095 0.20269 0.20445 0.20634 0.20790 0.20968 0.21311 0.21361 0.21415 0.21563 0.21929 0.22286 0.22387 0.22448 0.22730 0.22899 0.23061 0.23132 0.23181 0.23260 0.23551 0.23617 0.24025 0.24299 0.24308 0.24529 0.24713 0.24779 0.25055 0.25287 0.25337 0.25663 0.25878 0.26095 0.26309 0.26503 0.26596 0.26882 0.27073 0.27271 0.27452 0.27600 0.27639 0.27711 0.28213 0.28329 0.28507 0.28740 0.29058 0.29216 0.29560 0.29723 0.30119 0.30135 0.30401 0.30558 0.30987 0.31069 0.31295 0.31564 0.31583 0.32116 0.32187 0.32442 0.32800 0.33049 0.33207 0.33479 0.33645 0.33916 0.34440 0.34475 0.34575 0.35032 0.35271 0.35692 0.35929 0.36312 0.36421 0.36745 0.37055 0.37159 0.37328 0.37596 0.37916 0.38228 0.38458 0.38670 0.38985 0.39213 0.39771 0.40162 0.40229 0.40503 0.40898 0.41051 0.41394 0.41739 0.42101 0.42235 0.42751 0.42993 0.43803 0.43914 0.44133 0.44657 0.45013 0.45201 0.45718 0.46050 0.46133 0.46864 0.46926 0.47603 0.47964 0.48351 0.48618 0.48926 0.49627 0.49943 0.50435 0.50892 0.51099 0.51639 0.52105 0.52707 0.53195 0.53783 0.54013 0.54696 0.55379 0.55840 0.56448 0.56650 0.56971 0.57305 0.57852 0.58094 0.58336 0.58669 0.59404 0.59471 0.59956 0.60155 0.60810 0.61035 0.61708 0.61950 0.62074 0.62344 0.62881 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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.024402 -0.030446 -0.041572 -0.029391 -0.070193 -0.060445 0.268035 -0.286932 0.318018 -0.194303 -0.032953 -0.320812 -0.144273 0.573810 -0.151957 -0.237479 -0.679417 -0.241106 -0.229156 0.114115 0.401563 -0.985784 0.648751 -0.574196 -0.016209 -1.273614 -0.441378 -0.703675 -0.097313 0.437822 0.696734 0.018340 0.193768 -0.250102 -0.263536 -0.049417 -0.090386 -0.272472 0.214192 0.206580 0.173857 0.166724 0.163603 0.168766 0.150003 0.170433 0.208774 0.276656 0.253076 0.197536 0.345019 0.167078 0.172862 0.170315 0.186139 0.181569 0.166280 0.168898 0.164799</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.03722231e-01 7.85994535e-01 1.69080202e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2970 1.9978 4.2976</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2666</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-229.4432 -229.0777 -203.6485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.9329 -11.2774 11.3344</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.7201 -8.3545 17.0746 -13.9329 -11.2774 11.3344</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.5961 145.1078 -2.3022 63.8388 126.3246 23.9641 37.5238 -39.7861 6.7193 -20.9662</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10238.2457 -6131.8069 -4244.5815 -374.5941 -155.4548 -60.6083 -24.1845 -75.2234 77.7332 -2937.4931 -2416.0541 -1728.2182 158.3774 -168.7848 107.7870</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="818">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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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                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a40"
                        x3="-3.173971"
                        y3="3.214271"
                        z3="-0.571816">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-5.1398"
                        y3="3.376414"
                        z3="2.530944">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.799245"
                        y3="3.438562"
                        z3="0.888104">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-4.282473"
                        y3="4.275714"
                        z3="1.26794">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.184342"
                        y3="0.822384"
                        z3="2.452966">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.348776"
                        y3="-0.06465"
                        z3="1.172355">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-5.815237"
                        y3="0.845134"
                        z3="0.800766">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.362148"
                        y3="0.243779"
                        z3="2.374949">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.036794"
                        y3="-0.097276"
                        z3="1.984466">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-3.343812"
                        y3="-0.899057"
                        z3="-2.493432">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.846109"
                        y3="-1.686576"
                        z3="0.198239">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="2.127813"
                        y3="2.781421"
                        z3="-0.479488">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-1.698165"
                        y3="-1.587576"
                        z3="-4.00857">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="0.606346"
                        y3="-2.401122"
                        z3="-4.486705">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="2.167839"
                        y3="-2.88074"
                        z3="-2.613701">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="2.858458"
                        y3="-1.16071"
                        z3="1.680665">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.152667"
                        y3="-4.12803"
                        z3="0.995267">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="2.408415"
                        y3="-1.25734"
                        z3="4.129715">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.62525"
                        y3="-4.221192"
                        z3="3.432808">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="0.647589"
                        y3="-2.778388"
                        z3="5.003976">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C26H21F6NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/26C.6F.N.5O.21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;5;6;12;7;8;9;10;11;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nF0F0F0F0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1478,-.1761,-1.5215;1.3971,.919,-2.1953;3.3835,1.7669,-2.4641;4.2767,.6611,.8552;4.7081,2.5371,-.1555;3.5382,2.5276,1.6788;-2.8593,-.0504,-.6487;-3.1326,1.4087,-2.3491;1.5362,1.0534,.5228;-.0169,2.6767,.1873;1.7122,-2.5778,-.1366;-4.1609,-3.0959,-.4114;-4.1104,2.1136,1.1264;-2.6244,2.1427,1.2994;-3.2122,2.2303,-.1233;-4.8742,3.3796,1.4692;-4.8984,.8472,1.3971;-1.837,.9831,1.7776;-3.0684,1.1884,-1.1521;-.5273,.7722,1.5675;-2.8213,-1.1625,-1.572;.285,1.627,.7091;-1.4024,-1.602,-1.8774;-3.578,-2.2351,-.9124;-.5235,-1.8522,-.8196;2.462,1.7628,-.2712;-1.0074,-1.7907,-3.1988;.7554,-2.3196,-1.1011;.2845,-2.2521,-3.4628;2.6097,1.0511,-1.6257;3.7659,1.8643,.5301;1.1632,-2.5239,-2.4223;1.373,-2.6293,1.2158;2.107,-1.8271,2.0825;.3975,-3.5042,1.689;1.8441,-1.8863,3.4507;.1374,-3.5483,3.0576;.8556,-2.7398,3.941;-2.1941,3.0959,1.5906;-3.174,3.2143,-.5718;-5.1398,3.3764,2.5309;-5.7992,3.4386,.8881;-4.2825,4.2757,1.2679;-5.1843,.8224,2.453;-4.3488,-.0646,1.1724;-5.8152,.8451,.8008;-2.3621,.2438,2.3749;-.0368,-.0973,1.9845;-3.3438,-.8991,-2.4934;-.8461,-1.6866,.1982;2.1278,2.7814,-.4795;-1.6982,-1.5876,-4.0086;.6063,-2.4011,-4.4867;2.1678,-2.8807,-2.6137;2.8585,-1.1607,1.6807;-.1527,-4.128,.9953;2.4084,-1.2573,4.1297;-.6252,-4.2212,3.4328;.6476,-2.7784,5.004;</scalar>
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            </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">Optimization Acrinathrin CONF19 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">19 19 19 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 1 1 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "opt-b3lyp-pople.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="61">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="61">1 2 3 4 5 6 7 7 8 9 9 10 11 11 12 13 13 13 13 14 14 14 15 15 16 16 16 17 17 17 18 18 20 20 21 21 21 23 23 25 25 26 26 26 27 27 28 29 29 32 33 33 34 34 35 35 36 36 37 37 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="61">30 30 30 31 31 31 19 21 19 22 26 22 28 33 24 14 15 16 17 15 18 39 19 40 41 42 43 44 45 46 20 47 22 48 23 24 49 25 27 28 50 30 31 51 29 52 32 32 53 54 34 35 36 55 37 56 38 57 38 58 59</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="61">1.344 1.3462 1.3469 1.347 1.3456 1.3458 1.3534 1.4459 1.2188 1.3889 1.411 1.2105 1.3829 1.3953 1.1541 1.4963 1.5434 1.5177 1.5159 1.5419 1.481 1.0856 1.4713 1.082 1.0945 1.094 1.0925 1.0942 1.0881 1.0937 1.3431 1.0859 1.4586 1.0819 1.5165 1.4691 1.0915 1.3978 1.3921 1.3904 1.0805 1.5372 1.5338 1.092 1.397 1.0835 1.3977 1.3888 1.0836 1.0832 1.3904 1.3932 1.3945 1.0818 1.3939 1.0831 1.395 1.084 1.3964 1.084 1.0838</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="61">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="102">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="102">19 22 28 14 14 15 15 16 13 13 15 15 18 13 13 14 14 19 13 13 13 41 41 42 13 13 13 44 44 45 14 14 20 7 7 8 18 18 22 7 7 7 23 23 24 9 9 10 21 21 25 23 23 28 9 9 9 30 30 31 23 23 29 11 11 25 27 27 32 1 1 1 2 2 3 4 4 4 5 5 6 28 28 29 11 11 34 33 33 36 33 33 37 34 34 38 35 35 38 36 36 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="102">7 9 11 13 13 13 13 13 14 14 14 14 14 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 23 23 23 25 25 25 26 26 26 26 26 26 27 27 27 28 28 28 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 34 34 34 35 35 35 36 36 36 37 37 37 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="102">21 26 33 16 17 16 17 17 18 39 18 39 39 19 40 19 40 40 41 42 43 42 43 43 44 45 46 45 46 46 20 47 47 8 15 15 22 48 48 23 24 49 24 49 49 10 20 20 25 27 27 28 50 50 30 31 51 31 51 51 29 52 52 25 32 32 32 53 53 2 3 26 3 26 26 5 6 26 6 26 26 29 54 54 34 35 35 36 55 55 37 56 56 38 57 57 38 58 58 37 59 59</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="102">118.0633 117.319 120.9786 117.2239 120.7834 114.3733 120.6779 113.2602 123.375 116.2109 123.032 110.4115 112.9651 124.7201 115.1456 124.5888 114.8739 110.5317 109.8048 110.5213 111.7165 108.07 108.2088 108.4152 109.094 113.6203 109.8764 108.1963 107.8761 108.0118 126.2198 116.9743 116.7891 122.6093 113.7778 123.6127 122.8947 120.5358 116.4409 112.0908 105.1442 109.9325 111.1467 110.3576 107.9768 121.6651 109.7931 128.5353 119.196 119.7286 121.044 119.033 119.8481 121.1179 109.0338 107.2799 112.0528 114.1613 107.0522 107.341 119.1102 120.2073 120.6812 123.9176 115.4714 120.5879 120.5458 119.9068 119.5473 107.6881 107.6682 113.1365 107.8352 109.3709 110.9539 107.7013 107.3636 112.9132 107.8794 111.2312 109.5537 119.6683 119.0683 121.2587 117.0369 121.5066 121.3469 119.1831 119.3766 121.4341 118.9491 119.9921 121.0551 120.2912 119.4626 120.2442 120.4557 119.3923 120.1511 119.7586 120.1658 120.0753</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="102">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="2">A103 A104</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="2">12 12</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="2">24 24</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="2">21 21</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="2">11 11</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.4529</scalar>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="2">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="lll">
                        <scalar dataType="xsd:double" dictRef="g:lll">178.6343</scalar>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="136">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="136">21 21 19 19 19 26 26 22 22 22 33 33 28 28 16 16 17 17 16 16 17 17 14 14 14 15 15 15 17 17 17 14 14 14 15 15 15 16 16 16 18 18 39 39 13 13 15 15 39 39 13 13 14 14 40 40 14 14 47 47 18 18 48 48 7 7 24 24 49 49 21 21 27 27 21 21 25 25 23 23 50 50 9 9 9 31 31 31 51 51 51 9 9 9 30 30 30 51 51 51 23 23 52 52 11 11 25 25 27 27 53 53 11 11 35 35 11 11 34 34 33 33 55 55 33 33 56 56 34 34 57 57 35 35 58 58</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="136">7 7 7 7 7 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 18 18 18 18 20 20 20 20 21 21 21 21 21 21 23 23 23 23 23 23 23 23 25 25 25 25 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 27 27 27 27 28 28 28 28 29 29 29 29 33 33 33 33 33 33 33 33 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="136">19 19 21 21 21 22 22 26 26 26 28 28 33 33 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 15 15 15 15 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 22 22 22 22 23 23 23 23 23 23 25 25 25 25 27 27 27 27 28 28 28 28 30 30 30 30 30 30 30 30 30 31 31 31 31 31 31 31 31 31 29 29 29 29 32 32 32 32 32 32 32 32 34 34 34 34 35 35 35 35 36 36 36 36 37 37 37 37 38 38 38 38 38 38 38 38</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="136">8 15 23 24 49 10 20 30 31 51 25 32 34 35 18 39 18 39 19 40 19 40 41 42 43 41 42 43 41 42 43 44 45 46 44 45 46 44 45 46 19 40 19 40 20 47 20 47 20 47 7 8 7 8 7 8 22 48 22 48 9 10 9 10 25 27 25 27 25 27 28 50 28 50 29 52 29 52 11 32 11 32 1 2 3 1 2 3 1 2 3 4 5 6 4 5 6 4 5 6 32 53 32 53 29 54 29 54 28 54 28 54 36 55 36 55 37 56 37 56 38 57 38 57 38 58 38 58 37 59 37 59 36 59 36 59</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="136">-5.1549 174.6988 101.1415 -137.9817 -21.989 1.7772 -179.0728 -107.0477 128.8437 11.2754 12.51 -169.234 -126.877 56.8818 143.3901 -4.2896 -2.0375 -149.7172 -138.7359 4.0753 1.8759 144.6871 -88.2128 152.656 31.8485 -156.7053 84.1635 -36.644 59.7394 -59.3918 179.8007 88.6591 -32.1415 -153.2704 160.9609 40.1603 -80.9687 -58.0267 -178.8274 60.0437 0.3118 -141.8076 137.9181 -4.2013 157.4538 -24.0927 82.7203 -98.8262 -53.9433 124.5102 -47.296 132.556 24.9573 -155.1907 168.4557 -11.6923 -5.9807 178.2908 175.5633 -0.1652 -171.0017 8.0734 4.8896 -176.0352 50.6815 -131.3362 -66.6602 111.3221 173.5719 -8.4458 176.7897 -2.8581 -1.1653 179.187 -177.2146 2.3792 0.7296 -179.6767 178.8308 0.6598 -1.5261 -179.6971 -64.9443 55.0865 173.9212 54.9995 175.0303 -66.1349 173.6391 -66.3301 52.5046 59.0942 -179.684 -60.5068 -61.8287 59.393 178.5702 179.6959 -59.0824 60.0949 0.2198 -179.8423 -179.3719 0.566 -178.0522 1.1647 0.2667 179.4835 -0.7131 -179.9123 179.3488 0.1496 -177.2825 3.6103 -1.0348 179.8579 177.5349 -3.1612 1.4553 -179.2408 -0.0605 -179.5391 179.0277 -0.4508 -0.7876 179.5527 179.9161 0.2564 0.7056 -179.5152 -179.8199 -0.0408 -0.2754 179.9452 179.3818 -0.3976</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="136">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.localminsaddle">
                     <scalar cmlx:templateRef="r" dataType="xsd:string" dictRef="cc:minmaxts">local minimum</scalar>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Step number 1 out of a maximum of 2</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="9">Second derivative matrix not updated -- analytic derivatives used.</array>
                     <array cmlx:templateRef="eigenvaluelist"
                            dataType="xsd:double"
                            dictRef=""
                            size="171">0.00103 0.00152 0.00233 0.00259 0.00267 0.00369 0.00408 0.00538 0.00661 0.01208 0.01474 0.01555 0.01611 0.01742 0.01760 0.01781 0.01831 0.01916 0.01919 0.01953 0.02055 0.02088 0.02105 0.02237 0.02284 0.02313 0.02431 0.02528 0.02575 0.02613 0.02792 0.02864 0.02955 0.03012 0.03117 0.03154 0.03297 0.03973 0.04258 0.04360 0.04425 0.04526 0.04568 0.04627 0.05393 0.05513 0.05790 0.05949 0.06244 0.06737 0.06760 0.07222 0.07899 0.08757 0.08963 0.09168 0.09654 0.09959 0.10273 0.10467 0.10650 0.10815 0.11096 0.11351 0.11421 0.11745 0.11899 0.11974 0.12089 0.12112 0.12347 0.12383 0.12489 0.12548 0.13276 0.13771 0.14452 0.14832 0.15102 0.15734 0.16011 0.16503 0.16792 0.17016 0.17307 0.17752 0.18036 0.18402 0.18972 0.19239 0.19401 0.19486 0.19778 0.19882 0.21044 0.21950 0.22143 0.22508 0.22589 0.22787 0.23370 0.23797 0.24352 0.24663 0.25128 0.25258 0.26151 0.26493 0.27399 0.28619 0.28709 0.29411 0.29794 0.30650 0.31769 0.32245 0.32386 0.32696 0.32970 0.33057 0.33191 0.33352 0.33378 0.33477 0.33704 0.33947 0.34093 0.34156 0.34391 0.34922 0.35036 0.35446 0.35543 0.35586 0.35672 0.35720 0.35734 0.35850 0.35883 0.35974 0.36050 0.36135 0.36256 0.36305 0.36427 0.36713 0.37789 0.39613 0.39751 0.40847 0.40909 0.42655 0.43185 0.44471 0.45990 0.46253 0.46511 0.47204 0.47450 0.49804 0.50898 0.51327 0.51922 0.57656 0.58799 0.62906 0.78631 0.81346 1.16783 1.20806 2.65641</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 78.07 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">0.00051055 0.00000063</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000006 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="301">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 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 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</array>
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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">0.000014 0.000003 0.001995 0.000510</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.493939e-08</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1000</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">962</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">962</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1536</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1000</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4722.6441657602</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0805855035</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C26H21F6NO5</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">0.1252401 0.0850187 0.0781191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 962 RedAO= T EigKep= 1.08D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 6.68D-07 NBFU= 958</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 986 986 986 986 986 MxSgAt= 59 MxSgA2= 59.</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">Closed</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">-2033.96868332641</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96868332606</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000350</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">-2033.96868333</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.026535265089e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.421730933354e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.434217847098e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1413558974 LenY=  1412557974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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="l1101">
                  <list cmlx:templateRef="l1101">
                     <scalar dataType="xsd:string" dictRef="g:l1101">Using compressed storage, NAtomX=    59.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     60 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="4">Minotr: Closed 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=111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">18269 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 1415577600 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</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=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 730000000 NMat= 96 IRICut= 240 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 180 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 0 Test12= 1.14D-13 1.00D-09 XBig12= 3.53D+02 6.53D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 88 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 1.14D-13 1.00D-09 XBig12= 5.53D+01 1.22D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 2 Test12= 1.14D-13 1.00D-09 XBig12= 1.01D+00 9.03D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 3 Test12= 1.14D-13 1.00D-09 XBig12= 6.48D-03 6.30D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 4 Test12= 1.14D-13 1.00D-09 XBig12= 1.94D-05 2.64D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">170 vectors produced by pass 5 Test12= 1.14D-13 1.00D-09 XBig12= 3.67D-08 9.69D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">71 vectors produced by pass 6 Test12= 1.14D-13 1.00D-09 XBig12= 5.85D-11 3.46D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 1.14D-13 1.00D-09 XBig12= 8.46D-14 1.38D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.24D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1129 with 180 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 467.57 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">492.970 1.701 401.404 -16.820 -9.246 508.324</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">507.512 8.383 420.943 -20.223 -17.782 530.456</array>
               </module>
               <module cmlx:templateRef="l716">
                  <list cmlx:templateRef="l716">
                     <scalar dataType="xsd:string" dictRef="g:l716">(Enter /usr/local/gaussian/gaussian16/g16/l716.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT326427.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-22T14:14:36.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73767 -24.73586 -24.73569 -24.73564 -24.73413 -24.73392 -19.20046 -19.19045 -19.17308 -19.13883 -19.12989 -14.33563 -10.45736 -10.45552 -10.32953 -10.32477 -10.29614 -10.28904 -10.24958 -10.24146 -10.23560 -10.20934 -10.20525 -10.20467 -10.19936 -10.19772 -10.18927 -10.18419 -10.18412 -10.18160 -10.18135 -10.18106 -10.18026 -10.18018 -10.17773 -10.17605 -10.15889 -10.15803 -1.34704 -1.34180 -1.25821 -1.25617 -1.25411 -1.25308 -1.13852 -1.13124 -1.08784 -1.05557 -1.04271 -0.93527 -0.89575 -0.87937 -0.86261 -0.84851 -0.81621 -0.80565 -0.77178 -0.75770 -0.75315 -0.74259 -0.74031 -0.73057 -0.71334 -0.69284 -0.68448 -0.66095 -0.64910 -0.63551 -0.63406 -0.62897 -0.62572 -0.61919 -0.61542 -0.60697 -0.60244 -0.59341 -0.58288 -0.56814 -0.55882 -0.55283 -0.55032 -0.52175 -0.51850 -0.50521 -0.50315 -0.50010 -0.49866 -0.49650 -0.49519 -0.49240 -0.48792 -0.48397 -0.47738 -0.47649 -0.47534 -0.46688 -0.46430 -0.45850 -0.45766 -0.45330 -0.45136 -0.44757 -0.44691 -0.44041 -0.43983 -0.43521 -0.43021 -0.42921 -0.42723 -0.41890 -0.41729 -0.41246 -0.40643 -0.39954 -0.39715 -0.39310 -0.38906 -0.38407 -0.38297 -0.37849 -0.37670 -0.37228 -0.36762 -0.35969 -0.35685 -0.35203 -0.34688 -0.34511 -0.33992 -0.33124 -0.32774 -0.31248 -0.30653 -0.28353 -0.27456 -0.26857 -0.26452 -0.26248 -0.23497</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="819">-0.07519 -0.04388 -0.02519 -0.02239 -0.01946 -0.00965 -0.00006 0.00271 0.01028 0.01221 0.01437 0.01913 0.02334 0.02561 0.03019 0.03151 0.03460 0.03683 0.04197 0.04462 0.04695 0.04935 0.05012 0.05234 0.05355 0.05517 0.05956 0.06124 0.06672 0.07131 0.07415 0.07475 0.07894 0.08005 0.08227 0.08497 0.09019 0.09426 0.09579 0.09820 0.09889 0.10247 0.10414 0.10930 0.11224 0.11382 0.11499 0.11740 0.11940 0.11985 0.12409 0.12458 0.12547 0.12760 0.12928 0.13329 0.13476 0.13864 0.13970 0.14070 0.14313 0.14439 0.14663 0.14890 0.15229 0.15644 0.15835 0.15853 0.16193 0.16250 0.16787 0.16907 0.17010 0.17243 0.17268 0.17619 0.17740 0.18091 0.18376 0.18532 0.18608 0.18795 0.18811 0.19339 0.19475 0.19629 0.19874 0.20095 0.20269 0.20445 0.20634 0.20790 0.20968 0.21311 0.21361 0.21415 0.21563 0.21929 0.22286 0.22387 0.22448 0.22730 0.22899 0.23061 0.23132 0.23181 0.23260 0.23551 0.23617 0.24025 0.24299 0.24308 0.24529 0.24713 0.24779 0.25055 0.25287 0.25337 0.25663 0.25878 0.26095 0.26309 0.26503 0.26596 0.26882 0.27073 0.27271 0.27452 0.27600 0.27639 0.27711 0.28213 0.28329 0.28507 0.28740 0.29058 0.29216 0.29560 0.29723 0.30119 0.30135 0.30401 0.30558 0.30987 0.31069 0.31295 0.31564 0.31583 0.32116 0.32187 0.32442 0.32800 0.33049 0.33207 0.33479 0.33645 0.33916 0.34440 0.34475 0.34575 0.35032 0.35271 0.35692 0.35929 0.36312 0.36421 0.36745 0.37055 0.37159 0.37328 0.37596 0.37916 0.38228 0.38458 0.38670 0.38985 0.39213 0.39771 0.40162 0.40229 0.40503 0.40898 0.41051 0.41394 0.41739 0.42101 0.42235 0.42751 0.42993 0.43803 0.43914 0.44133 0.44657 0.45013 0.45201 0.45718 0.46050 0.46133 0.46864 0.46926 0.47603 0.47964 0.48351 0.48618 0.48926 0.49627 0.49943 0.50435 0.50892 0.51099 0.51639 0.52105 0.52707 0.53195 0.53783 0.54013 0.54696 0.55379 0.55840 0.56448 0.56650 0.56971 0.57305 0.57852 0.58094 0.58336 0.58669 0.59404 0.59471 0.59956 0.60155 0.60810 0.61035 0.61708 0.61950 0.62074 0.62344 0.62881 0.63374 0.64049 0.64212 0.64537 0.65339 0.65643 0.66160 0.66471 0.66598 0.67002 0.67149 0.67551 0.67672 0.67906 0.68677 0.69011 0.69274 0.69452 0.69767 0.69955 0.70055 0.70478 0.71129 0.71453 0.71724 0.72047 0.72543 0.72715 0.72876 0.72976 0.73403 0.73612 0.74214 0.74882 0.75224 0.75286 0.75464 0.75589 0.75948 0.76060 0.76602 0.76723 0.77589 0.78211 0.78404 0.79022 0.79394 0.79732 0.80223 0.80621 0.80775 0.81081 0.81326 0.81645 0.81938 0.82246 0.82694 0.83154 0.83676 0.83884 0.84226 0.84789 0.85132 0.85419 0.85950 0.86589 0.87120 0.87392 0.87996 0.88854 0.89291 0.89814 0.90627 0.91078 0.91991 0.92409 0.92982 0.93679 0.94457 0.95643 0.95950 0.96376 0.96636 0.97408 0.98064 0.98549 0.99729 1.00708 1.01185 1.01627 1.02518 1.02872 1.03185 1.04595 1.04959 1.05550 1.06266 1.06375 1.06662 1.07399 1.07877 1.08393 1.09122 1.09759 1.09904 1.10122 1.10789 1.10940 1.11751 1.12461 1.12902 1.13209 1.15040 1.15762 1.16040 1.16302 1.17185 1.17922 1.18457 1.19069 1.19994 1.20506 1.21752 1.22186 1.22820 1.23148 1.24200 1.24761 1.25335 1.25509 1.26437 1.27409 1.29070 1.30914 1.31444 1.31751 1.31973 1.32676 1.33134 1.34173 1.34505 1.36386 1.36952 1.37947 1.38593 1.39272 1.39880 1.40269 1.40462 1.41257 1.41636 1.42475 1.42892 1.43284 1.44190 1.44427 1.44942 1.45488 1.45875 1.46052 1.46798 1.47333 1.47902 1.48065 1.48662 1.49010 1.49718 1.50031 1.50504 1.50953 1.51064 1.51689 1.52196 1.52405 1.52626 1.52976 1.53332 1.53854 1.54272 1.54424 1.54820 1.55640 1.56012 1.56541 1.56686 1.56920 1.57594 1.58358 1.58697 1.58967 1.59660 1.60024 1.60300 1.60500 1.61681 1.61762 1.62325 1.63301 1.63716 1.64249 1.64378 1.64709 1.66122 1.66652 1.66850 1.67097 1.67511 1.67666 1.69081 1.69256 1.69845 1.70026 1.70598 1.71537 1.72084 1.72422 1.73114 1.73667 1.74043 1.74660 1.75011 1.75336 1.76241 1.76662 1.76720 1.77037 1.77444 1.78385 1.79217 1.79402 1.80213 1.81107 1.81708 1.82227 1.83001 1.83469 1.83902 1.84737 1.85118 1.85284 1.85644 1.86886 1.88038 1.88511 1.89123 1.90073 1.90375 1.90722 1.91633 1.92044 1.92279 1.92920 1.93530 1.94075 1.94383 1.95539 1.96116 1.96582 1.96856 1.97274 1.98085 1.98572 1.98940 1.99437 1.99710 2.01167 2.01695 2.02383 2.02791 2.03193 2.03447 2.04644 2.04875 2.05520 2.06375 2.06950 2.07411 2.08153 2.08448 2.08954 2.10258 2.10640 2.11483 2.11962 2.12541 2.12681 2.13063 2.13759 2.14133 2.15399 2.16060 2.17587 2.18977 2.19251 2.19922 2.20355 2.21280 2.22095 2.23158 2.24019 2.24103 2.25871 2.26553 2.27518 2.29069 2.29493 2.32249 2.33664 2.34303 2.34898 2.36604 2.40311 2.41609 2.41865 2.44002 2.44664 2.45028 2.46151 2.47320 2.47927 2.48972 2.49970 2.51375 2.52990 2.53414 2.53657 2.54423 2.55892 2.56148 2.56652 2.58362 2.59767 2.60939 2.62536 2.63593 2.63734 2.65479 2.66791 2.67424 2.68191 2.68456 2.71598 2.71982 2.72285 2.74118 2.74280 2.74522 2.75745 2.76132 2.76762 2.76864 2.77560 2.78258 2.78457 2.79507 2.79684 2.80373 2.81312 2.81725 2.81940 2.82407 2.82779 2.83322 2.83598 2.83856 2.84411 2.85346 2.85636 2.85992 2.86464 2.87157 2.87279 2.87694 2.89166 2.89420 2.90018 2.90968 2.91081 2.92187 2.93079 2.93748 2.94423 2.94667 2.95068 2.95662 2.96264 2.96946 2.97697 2.98224 2.98727 2.99350 3.00305 3.00817 3.01994 3.02924 3.04149 3.04491 3.05024 3.06189 3.07476 3.08808 3.09688 3.10390 3.11155 3.11360 3.12524 3.13147 3.14338 3.15060 3.16091 3.16502 3.19011 3.19433 3.21363 3.22087 3.23147 3.23518 3.25725 3.27862 3.29201 3.30476 3.32508 3.34833 3.35982 3.36245 3.36827 3.38892 3.40379 3.42330 3.42526 3.45753 3.46490 3.54131 3.55924 3.56636 3.57626 3.58544 3.58910 3.61376 3.63204 3.64077 3.65210 3.65914 3.66353 3.67543 3.69275 3.69507 3.70199 3.70985 3.72590 3.72769 3.73757 3.74051 3.74358 3.74976 3.75893 3.76225 3.77035 3.77660 3.78552 3.80174 3.80229 3.83133 3.84352 3.84664 3.85883 3.86005 3.90758 3.91466 3.91551 3.91934 3.95366 3.95921 3.99647 4.00285 4.02036 4.03212 4.03983 4.06580 4.07220 4.09120 4.10338 4.11092 4.11665 4.12656 4.15705 4.15967 4.16737 4.17684 4.18185 4.19547 4.19795 4.19975 4.20366 4.23945 4.27001 4.29469 4.32516 4.35498 4.57233 4.58079 4.62507 4.64607 4.68491 4.84187 4.86197 4.92708 4.93521 4.94789 4.95822 5.10659 5.12637 5.16958 5.18635 5.20584 5.24299 5.29183 5.42840 5.44700 5.48361 5.65771 5.67132 5.89860 5.91743 5.92732 6.32475 6.33591 6.35351 6.36084 6.38121 6.38784 6.40229 6.41127 6.41946 6.43611 6.45535 6.46575 6.48764 6.51355 6.75950 6.76820 6.78325 6.79723 23.50208 23.56212 23.63861 23.67001 23.76368 23.79443 23.80421 23.82155 23.87687 23.89927 23.90093 23.95782 23.96546 23.97072 23.98635 23.99484 24.00826 24.01025 24.07746 24.08042 24.09957 24.10598 24.18720 24.19827 24.24255 24.34960 35.87256 49.91887 49.93773 49.99391 50.02103 50.02806 66.74289 66.76083 66.77999 66.79730 66.81527 66.82661</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                     <module cmlx:templateRef="mulliken">
                        <module cmlx:templateRef="l601.mullik">
                           <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                           <list cmlx:templateRef="row">
                              <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C 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 H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="59">0.024402 -0.030446 -0.041572 -0.029391 -0.070193 -0.060445 0.268035 -0.286932 0.318018 -0.194303 -0.032953 -0.320812 -0.144273 0.573810 -0.151957 -0.237479 -0.679417 -0.241106 -0.229156 0.114115 0.401563 -0.985784 0.648751 -0.574196 -0.016209 -1.273614 -0.441378 -0.703675 -0.097313 0.437822 0.696734 0.018340 0.193768 -0.250102 -0.263536 -0.049417 -0.090386 -0.272472 0.214192 0.206580 0.173857 0.166724 0.163603 0.168766 0.150003 0.170433 0.208774 0.276656 0.253076 0.197536 0.345019 0.167078 0.172862 0.170315 0.186139 0.181569 0.166280 0.168898 0.164799</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                        </module>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges with hydrogens summed into heavy atoms:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="38">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="38">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C C C C C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="38">0.024402 -0.030446 -0.041572 -0.029391 -0.070193 -0.060445 0.268035 -0.286932 0.318018 -0.194303 -0.032953 -0.320812 -0.144273 0.788002 0.054623 0.266705 -0.190214 -0.032332 -0.229156 0.390771 0.654638 -0.985784 0.648751 -0.574196 0.181327 -0.928595 -0.274301 -0.703675 0.075550 0.437822 0.696734 0.188655 0.193768 -0.063962 -0.081968 0.116863 0.078512 -0.107673</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.03722149e-01 7.85994614e-01 1.69080204e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.92970471e+02 1.70071054e+00 4.01403848e+02 -1.68203176e+01 -9.24641112e+00 5.08324451e+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">-3.5169 -0.0003 0.0007 0.0010 6.1744 8.9103 14.2109 23.2467 28.4139</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="171">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="171">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="171">13.4625 23.1585 28.3807 31.9213 36.1519 39.4646 46.8223 51.1314 54.4809 59.9046 60.8394 63.2951 69.1678 72.4988 86.2125 100.5820 121.9695 127.2726 141.3881 151.5797 183.1019 186.2818 201.4593 213.2494 219.0489 227.1249 250.7962 257.8871 263.7421 272.9397 285.7130 287.4302 293.7820 314.1351 326.9080 337.4891 340.2938 376.0540 381.7167 388.7287 407.5499 416.5844 425.1306 430.0786 453.2664 476.2976 481.9084 497.0488 513.4917 523.7371 529.2148 541.2477 551.0718 563.4805 582.0992 611.1268 623.4733 632.2197 634.9517 647.5104 657.2901 675.5774 689.4171 700.7494 706.4458 708.6297 734.0754 751.5323 784.0633 788.9299 796.3063 803.0863 822.6722 843.3643 847.0259 851.0712 866.6800 882.0590 893.1808 906.2649 911.6764 932.8098 936.4552 957.3762 968.6029 974.2802 980.8044 991.8940 993.9775 1001.8265 1009.0132 1009.5516 1014.1165 1016.6854 1019.5945 1029.0215 1042.2912 1054.7827 1059.9458 1077.5820 1098.3112 1102.1697 1106.7540 1111.5214 1118.5451 1135.8446 1137.6152 1139.5884 1159.5489 1166.8695 1175.3116 1185.5641 1187.5988 1212.0768 1231.0184 1237.3763 1256.5622 1263.0101 1270.5005 1282.5438 1289.7663 1322.4453 1325.9885 1333.5406 1345.8642 1350.9021 1355.0720 1371.1032 1379.2168 1395.1026 1405.6009 1412.5235 1424.6194 1454.1814 1471.7500 1472.0418 1477.8968 1480.4684 1494.0150 1500.8176 1513.5325 1517.7689 1621.6637 1627.1630 1636.2443 1637.9913 1657.8230 1679.7477 1730.8890 2317.6198 3020.9982 3031.8313 3081.9699 3084.9859 3098.7312 3099.8908 3107.9179 3138.3306 3141.0680 3164.0034 3172.0993 3180.7414 3180.8068 3184.5661 3191.8149 3192.5655 3199.8143 3201.9284 3212.6282 3220.5438 3223.0092</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">6.1160 11.6385 7.9226 7.6661 10.2642 11.5360 6.7549 6.8592 8.8575 8.8241 11.5570 9.9661 5.3583 6.3724 6.4889 5.6624 3.5578 5.6763 5.4712 8.0361 4.5388 2.5566 4.8403 4.3462 1.8598 3.8354 4.0942 2.3670 4.8532 6.7590 3.0400 4.2355 14.8146 6.4193 16.3729 6.7605 6.1255 4.9638 3.3317 4.4910 5.3680 4.7692 3.1699 5.2719 4.0600 3.7028 4.8242 3.5672 10.8501 3.7289 17.4829 14.5196 7.6071 7.2310 7.3802 5.0517 5.6254 6.9906 6.0279 3.5480 6.2721 9.4468 3.5747 8.2935 1.9897 2.1906 7.0349 3.3989 3.6564 2.3291 5.4353 1.8519 4.9158 2.7241 1.3501 2.9562 4.8243 4.9253 4.8873 1.4904 1.4483 1.4752 3.2229 3.2423 2.2958 3.6597 1.4422 1.3647 1.3417 2.7210 1.5847 1.4377 5.8352 5.8194 3.3524 1.3787 2.0764 2.0653 6.6834 1.3591 1.5099 5.3113 11.6971 1.6335 7.3176 1.8035 5.2743 2.3498 10.9496 1.8944 1.1011 1.1360 1.1467 2.4072 3.1405 3.8220 4.2102 1.5219 2.9914 2.0562 1.9688 2.7561 1.8543 1.4569 1.8200 1.4399 1.9531 1.8489 1.7244 1.6374 1.5748 1.4177 1.3221 1.7031 1.0863 2.2625 1.0559 2.3383 1.1008 1.1824 2.3313 2.3488 5.7568 6.1135 5.7947 6.4388 7.5629 10.9029 10.7571 12.6705 1.0354 1.0404 1.1025 1.1017 1.1028 1.0834 1.0848 1.0867 1.0964 1.0882 1.0868 1.0903 1.0880 1.0892 1.0943 1.0923 1.0966 1.0971 1.0931 1.0929 1.0908</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0007 0.0037 0.0038 0.0046 0.0079 0.0106 0.0087 0.0106 0.0155 0.0187 0.0252 0.0235 0.0151 0.0197 0.0284 0.0338 0.0312 0.0542 0.0644 0.1088 0.0897 0.0523 0.1157 0.1164 0.0526 0.1166 0.1517 0.0927 0.1989 0.2967 0.1462 0.2062 0.7533 0.3732 1.0309 0.4537 0.4179 0.4136 0.2860 0.3998 0.5253 0.4876 0.3376 0.5745 0.4915 0.4949 0.6601 0.5192 1.6856 0.6026 2.8849 2.5061 1.3611 1.3527 1.4734 1.1116 1.2884 1.6463 1.4319 0.8765 1.5965 2.5403 1.0011 2.3995 0.5851 0.6481 2.2335 1.1311 1.3244 0.8541 2.0306 0.7037 1.9602 1.1416 0.5707 1.2616 2.1350 2.2578 2.2972 0.7212 0.7092 0.7563 1.6652 1.7510 1.2690 2.0467 0.8174 0.7911 0.7810 1.6090 0.9506 0.8633 3.5357 3.5440 2.0534 0.8601 1.3290 1.3538 4.4240 0.9298 1.0731 3.8014 8.4417 1.1891 5.3942 1.3709 4.0216 1.7980 8.6741 1.5197 0.8962 0.9408 0.9529 2.0836 2.8040 3.4478 3.9167 1.4304 2.8450 1.9927 1.9296 2.8399 1.9209 1.5265 1.9423 1.5482 2.1130 2.0479 1.9327 1.8776 1.8332 1.6666 1.5809 2.1219 1.3863 2.8885 1.3588 3.0196 1.4477 1.5692 3.1465 3.1879 8.9198 9.5367 9.1407 10.1784 12.2465 18.1251 18.9882 40.0984 5.5675 5.6348 6.1699 6.1777 6.2392 6.1340 6.1735 6.3061 6.3737 6.4185 6.4431 6.4992 6.4857 6.5084 6.5683 6.5598 6.6153 6.6273 6.6469 6.6788 6.6759</array>
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                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=1/99</scalar>
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                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Wavefunction Acrinathrin CONF19 water</scalar>
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                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
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                            dictRef="x:x"
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         <module dictRef="cc:calculation" id="calculation">
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               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
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                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
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                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1536</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1000</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4722.6441657602</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0805855035</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C26H21F6NO5</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">0.1252401 0.0850187 0.0781191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 962 RedAO= T EigKep= 1.08D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 6.68D-07 NBFU= 958</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 986 985 985 986 986 MxSgAt= 59 MxSgA2= 59.</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">Closed</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">-2033.96868332670</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.96868332658</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000121</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">-2033.96868333</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.026535264980e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.421730933220e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.434217845868e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1413558974 LenY=  1412557974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2892.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-22T14:20:40.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73767 -24.73586 -24.73569 -24.73564 -24.73413 -24.73392 -19.20046 -19.19045 -19.17308 -19.13883 -19.12989 -14.33563 -10.45736 -10.45552 -10.32953 -10.32477 -10.29614 -10.28904 -10.24958 -10.24146 -10.23560 -10.20934 -10.20525 -10.20467 -10.19936 -10.19772 -10.18927 -10.18419 -10.18412 -10.18160 -10.18135 -10.18106 -10.18026 -10.18018 -10.17773 -10.17605 -10.15889 -10.15803 -1.34704 -1.34180 -1.25821 -1.25617 -1.25411 -1.25308 -1.13852 -1.13124 -1.08784 -1.05557 -1.04271 -0.93527 -0.89575 -0.87937 -0.86261 -0.84851 -0.81621 -0.80565 -0.77178 -0.75770 -0.75315 -0.74259 -0.74031 -0.73057 -0.71334 -0.69284 -0.68448 -0.66095 -0.64910 -0.63551 -0.63406 -0.62897 -0.62572 -0.61919 -0.61542 -0.60697 -0.60244 -0.59341 -0.58288 -0.56814 -0.55882 -0.55283 -0.55032 -0.52175 -0.51850 -0.50521 -0.50315 -0.50010 -0.49866 -0.49650 -0.49519 -0.49240 -0.48792 -0.48397 -0.47738 -0.47649 -0.47534 -0.46688 -0.46430 -0.45850 -0.45766 -0.45330 -0.45136 -0.44757 -0.44691 -0.44041 -0.43983 -0.43521 -0.43021 -0.42921 -0.42723 -0.41890 -0.41729 -0.41246 -0.40643 -0.39954 -0.39715 -0.39310 -0.38906 -0.38407 -0.38297 -0.37849 -0.37670 -0.37228 -0.36762 -0.35969 -0.35685 -0.35203 -0.34688 -0.34511 -0.33992 -0.33124 -0.32774 -0.31248 -0.30653 -0.28353 -0.27456 -0.26857 -0.26452 -0.26248 -0.23497</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="819">-0.07519 -0.04388 -0.02519 -0.02239 -0.01946 -0.00965 -0.00006 0.00271 0.01028 0.01221 0.01437 0.01913 0.02334 0.02561 0.03019 0.03151 0.03460 0.03683 0.04197 0.04462 0.04695 0.04935 0.05012 0.05234 0.05355 0.05517 0.05956 0.06124 0.06672 0.07131 0.07415 0.07475 0.07894 0.08005 0.08227 0.08497 0.09019 0.09426 0.09579 0.09820 0.09889 0.10247 0.10414 0.10930 0.11224 0.11382 0.11499 0.11740 0.11940 0.11985 0.12409 0.12458 0.12547 0.12760 0.12928 0.13329 0.13476 0.13864 0.13970 0.14070 0.14313 0.14439 0.14663 0.14890 0.15229 0.15644 0.15835 0.15853 0.16193 0.16250 0.16787 0.16907 0.17010 0.17243 0.17268 0.17619 0.17740 0.18091 0.18376 0.18532 0.18608 0.18795 0.18811 0.19339 0.19475 0.19629 0.19874 0.20095 0.20269 0.20445 0.20634 0.20790 0.20968 0.21311 0.21361 0.21415 0.21563 0.21929 0.22286 0.22387 0.22448 0.22730 0.22899 0.23061 0.23132 0.23181 0.23260 0.23551 0.23617 0.24025 0.24299 0.24308 0.24529 0.24713 0.24779 0.25055 0.25287 0.25337 0.25663 0.25878 0.26095 0.26309 0.26503 0.26596 0.26882 0.27073 0.27271 0.27452 0.27600 0.27639 0.27711 0.28213 0.28329 0.28507 0.28740 0.29058 0.29216 0.29560 0.29723 0.30119 0.30135 0.30401 0.30558 0.30987 0.31069 0.31295 0.31564 0.31583 0.32116 0.32187 0.32442 0.32800 0.33049 0.33207 0.33479 0.33645 0.33916 0.34440 0.34475 0.34575 0.35032 0.35271 0.35692 0.35929 0.36312 0.36421 0.36745 0.37055 0.37159 0.37328 0.37596 0.37916 0.38228 0.38458 0.38670 0.38985 0.39213 0.39771 0.40162 0.40229 0.40503 0.40898 0.41051 0.41394 0.41739 0.42101 0.42235 0.42751 0.42993 0.43803 0.43914 0.44133 0.44657 0.45013 0.45201 0.45718 0.46050 0.46133 0.46864 0.46926 0.47603 0.47964 0.48351 0.48618 0.48926 0.49627 0.49943 0.50435 0.50892 0.51099 0.51639 0.52105 0.52707 0.53195 0.53783 0.54013 0.54696 0.55379 0.55840 0.56448 0.56650 0.56971 0.57305 0.57852 0.58094 0.58336 0.58669 0.59404 0.59471 0.59956 0.60155 0.60810 0.61035 0.61708 0.61950 0.62074 0.62344 0.62881 0.63374 0.64049 0.64212 0.64537 0.65339 0.65643 0.66160 0.66471 0.66598 0.67002 0.67149 0.67551 0.67672 0.67906 0.68677 0.69011 0.69274 0.69452 0.69767 0.69955 0.70055 0.70478 0.71129 0.71453 0.71724 0.72047 0.72543 0.72715 0.72876 0.72976 0.73403 0.73612 0.74214 0.74882 0.75224 0.75286 0.75464 0.75589 0.75948 0.76060 0.76602 0.76723 0.77589 0.78211 0.78404 0.79022 0.79394 0.79732 0.80223 0.80621 0.80775 0.81081 0.81326 0.81645 0.81938 0.82246 0.82694 0.83154 0.83676 0.83884 0.84226 0.84789 0.85132 0.85419 0.85950 0.86589 0.87120 0.87392 0.87996 0.88854 0.89291 0.89814 0.90627 0.91078 0.91991 0.92409 0.92982 0.93679 0.94457 0.95643 0.95950 0.96376 0.96636 0.97408 0.98064 0.98549 0.99729 1.00708 1.01185 1.01627 1.02518 1.02872 1.03185 1.04595 1.04959 1.05550 1.06266 1.06375 1.06662 1.07399 1.07877 1.08393 1.09122 1.09759 1.09904 1.10122 1.10789 1.10940 1.11751 1.12461 1.12902 1.13209 1.15040 1.15762 1.16040 1.16302 1.17185 1.17922 1.18457 1.19069 1.19994 1.20506 1.21752 1.22186 1.22820 1.23148 1.24200 1.24761 1.25335 1.25509 1.26437 1.27409 1.29070 1.30914 1.31444 1.31751 1.31973 1.32676 1.33134 1.34173 1.34505 1.36386 1.36952 1.37947 1.38593 1.39272 1.39880 1.40269 1.40462 1.41257 1.41636 1.42475 1.42892 1.43284 1.44190 1.44427 1.44942 1.45488 1.45875 1.46052 1.46798 1.47333 1.47902 1.48065 1.48662 1.49010 1.49718 1.50031 1.50504 1.50953 1.51064 1.51689 1.52196 1.52405 1.52626 1.52976 1.53332 1.53854 1.54272 1.54424 1.54820 1.55640 1.56012 1.56541 1.56686 1.56920 1.57594 1.58358 1.58697 1.58967 1.59660 1.60024 1.60300 1.60500 1.61681 1.61762 1.62325 1.63301 1.63716 1.64249 1.64378 1.64709 1.66122 1.66652 1.66850 1.67097 1.67511 1.67666 1.69081 1.69256 1.69845 1.70026 1.70598 1.71537 1.72084 1.72422 1.73114 1.73667 1.74043 1.74660 1.75011 1.75336 1.76241 1.76662 1.76720 1.77037 1.77444 1.78385 1.79217 1.79402 1.80213 1.81107 1.81708 1.82227 1.83001 1.83469 1.83902 1.84737 1.85118 1.85284 1.85644 1.86886 1.88038 1.88511 1.89123 1.90073 1.90375 1.90722 1.91633 1.92044 1.92279 1.92920 1.93530 1.94075 1.94383 1.95539 1.96116 1.96582 1.96856 1.97274 1.98085 1.98572 1.98940 1.99437 1.99710 2.01167 2.01695 2.02383 2.02791 2.03193 2.03447 2.04644 2.04875 2.05520 2.06375 2.06950 2.07411 2.08153 2.08448 2.08954 2.10258 2.10640 2.11483 2.11962 2.12541 2.12681 2.13063 2.13759 2.14133 2.15399 2.16060 2.17587 2.18977 2.19251 2.19922 2.20355 2.21280 2.22095 2.23158 2.24019 2.24103 2.25871 2.26553 2.27518 2.29069 2.29493 2.32249 2.33664 2.34303 2.34898 2.36604 2.40311 2.41609 2.41865 2.44002 2.44664 2.45028 2.46151 2.47320 2.47927 2.48972 2.49970 2.51375 2.52990 2.53414 2.53657 2.54423 2.55892 2.56148 2.56652 2.58362 2.59767 2.60939 2.62536 2.63593 2.63734 2.65479 2.66791 2.67424 2.68191 2.68456 2.71598 2.71982 2.72285 2.74118 2.74280 2.74522 2.75745 2.76132 2.76762 2.76864 2.77560 2.78258 2.78457 2.79507 2.79684 2.80373 2.81312 2.81725 2.81940 2.82407 2.82779 2.83322 2.83598 2.83856 2.84411 2.85346 2.85636 2.85992 2.86464 2.87157 2.87279 2.87694 2.89166 2.89420 2.90018 2.90968 2.91081 2.92187 2.93079 2.93748 2.94423 2.94667 2.95068 2.95662 2.96264 2.96946 2.97697 2.98224 2.98727 2.99350 3.00305 3.00817 3.01994 3.02924 3.04149 3.04491 3.05024 3.06189 3.07476 3.08808 3.09688 3.10390 3.11155 3.11360 3.12524 3.13147 3.14338 3.15060 3.16091 3.16502 3.19011 3.19433 3.21363 3.22087 3.23147 3.23518 3.25725 3.27862 3.29201 3.30476 3.32508 3.34833 3.35982 3.36245 3.36827 3.38892 3.40379 3.42330 3.42526 3.45753 3.46490 3.54131 3.55924 3.56636 3.57626 3.58544 3.58910 3.61376 3.63204 3.64077 3.65210 3.65914 3.66353 3.67543 3.69275 3.69507 3.70199 3.70985 3.72590 3.72769 3.73757 3.74051 3.74358 3.74976 3.75893 3.76225 3.77035 3.77660 3.78552 3.80174 3.80229 3.83133 3.84352 3.84664 3.85883 3.86005 3.90758 3.91466 3.91551 3.91934 3.95366 3.95921 3.99647 4.00285 4.02036 4.03212 4.03983 4.06580 4.07220 4.09120 4.10338 4.11092 4.11665 4.12656 4.15705 4.15967 4.16737 4.17684 4.18185 4.19547 4.19795 4.19975 4.20366 4.23945 4.27001 4.29469 4.32516 4.35498 4.57233 4.58079 4.62507 4.64607 4.68491 4.84187 4.86197 4.92708 4.93521 4.94789 4.95822 5.10659 5.12637 5.16958 5.18635 5.20584 5.24299 5.29183 5.42840 5.44700 5.48361 5.65771 5.67132 5.89860 5.91743 5.92732 6.32475 6.33591 6.35351 6.36084 6.38121 6.38784 6.40229 6.41127 6.41946 6.43611 6.45535 6.46575 6.48764 6.51355 6.75950 6.76820 6.78325 6.79723 23.50208 23.56212 23.63861 23.67001 23.76368 23.79443 23.80421 23.82155 23.87687 23.89927 23.90093 23.95782 23.96546 23.97072 23.98635 23.99484 24.00826 24.01025 24.07746 24.08042 24.09957 24.10598 24.18720 24.19827 24.24255 24.34960 35.87256 49.91887 49.93773 49.99391 50.02103 50.02806 66.74289 66.76083 66.77999 66.79730 66.81527 66.82661</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.024402 -0.030446 -0.041572 -0.029391 -0.070193 -0.060445 0.268035 -0.286932 0.318018 -0.194303 -0.032953 -0.320812 -0.144273 0.573810 -0.151957 -0.237479 -0.679417 -0.241106 -0.229156 0.114115 0.401563 -0.985784 0.648751 -0.574196 -0.016209 -1.273614 -0.441378 -0.703675 -0.097313 0.437822 0.696734 0.018340 0.193768 -0.250102 -0.263536 -0.049417 -0.090386 -0.272472 0.214192 0.206580 0.173857 0.166724 0.163603 0.168766 0.150003 0.170433 0.208774 0.276656 0.253076 0.197536 0.345019 0.167078 0.172862 0.170315 0.186139 0.181569 0.166280 0.168898 0.164799</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2970 1.9978 4.2976</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2666</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-229.4432 -229.0777 -203.6485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.9329 -11.2774 11.3344</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.7201 -8.3545 17.0746 -13.9329 -11.2774 11.3344</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.5961 145.1078 -2.3022 63.8388 126.3246 23.9641 37.5238 -39.7862 6.7193 -20.9662</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10238.2457 -6131.8069 -4244.5815 -374.5941 -155.4548 -60.6083 -24.1845 -75.2234 77.7332 -2937.4931 -2416.0541 -1728.2182 158.3774 -168.7848 107.7870</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="0.606346"
                        y3="-2.401122"
                        z3="-4.486705">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="2.167839"
                        y3="-2.88074"
                        z3="-2.613701">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="2.858458"
                        y3="-1.16071"
                        z3="1.680665">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="-0.152667"
                        y3="-4.12803"
                        z3="0.995267">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="2.408415"
                        y3="-1.25734"
                        z3="4.129715">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="-0.62525"
                        y3="-4.221192"
                        z3="3.432808">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="0.647589"
                        y3="-2.778388"
                        z3="5.003976">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C26H21F6NO5"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">520.2723191999997</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/26C.6F.N.5O.21H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N: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;1;2;3;4;5;6;12;7;8;9;10;11;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57;58;59/rA:59nF0F0F0F0F0F0O0O0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.1478,-.1761,-1.5215;1.3971,.919,-2.1953;3.3835,1.7669,-2.4641;4.2767,.6611,.8552;4.7081,2.5371,-.1555;3.5382,2.5276,1.6788;-2.8593,-.0504,-.6487;-3.1326,1.4087,-2.3491;1.5362,1.0534,.5228;-.0169,2.6767,.1873;1.7122,-2.5778,-.1366;-4.1609,-3.0959,-.4114;-4.1104,2.1136,1.1264;-2.6244,2.1427,1.2994;-3.2122,2.2303,-.1233;-4.8742,3.3796,1.4692;-4.8984,.8472,1.3971;-1.837,.9831,1.7776;-3.0684,1.1884,-1.1521;-.5273,.7722,1.5675;-2.8213,-1.1625,-1.572;.285,1.627,.7091;-1.4024,-1.602,-1.8774;-3.578,-2.2351,-.9124;-.5235,-1.8522,-.8196;2.462,1.7628,-.2712;-1.0074,-1.7907,-3.1988;.7554,-2.3196,-1.1011;.2845,-2.2521,-3.4628;2.6097,1.0511,-1.6257;3.7659,1.8643,.5301;1.1632,-2.5239,-2.4223;1.373,-2.6293,1.2158;2.107,-1.8271,2.0825;.3975,-3.5042,1.689;1.8441,-1.8863,3.4507;.1374,-3.5483,3.0576;.8556,-2.7398,3.941;-2.1941,3.0959,1.5906;-3.174,3.2143,-.5718;-5.1398,3.3764,2.5309;-5.7992,3.4386,.8881;-4.2825,4.2757,1.2679;-5.1843,.8224,2.453;-4.3488,-.0646,1.1724;-5.8152,.8451,.8008;-2.3621,.2438,2.3749;-.0368,-.0973,1.9845;-3.3438,-.8991,-2.4934;-.8461,-1.6866,.1982;2.1278,2.7814,-.4795;-1.6982,-1.5876,-4.0086;.6063,-2.4011,-4.4867;2.1678,-2.8807,-2.6137;2.8585,-1.1607,1.6807;-.1527,-4.128,.9953;2.4084,-1.2573,4.1297;-.6252,-4.2212,3.4328;.6476,-2.7784,5.004;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">oldchk=opt-b3lyp-pople.chk</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Electronic spectrum Acrinathrin CONF19 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">19 19 19 19 19 19 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 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 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 18.9984033 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 1.0078250</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="59">1 1 1 1 1 1 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="59">6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 6.7500000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 1.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">1000</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <list cmlx:templateRef="symmadapt">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">962</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">962</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1536</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1000</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4722.6441657602</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0805855035</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C26H21F6NO5</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">0.1252401 0.0850187 0.0781191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 962 RedAO= T EigKep= 1.08D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 6.68D-07 NBFU= 958</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 986 985 985 986 986 MxSgAt= 59 MxSgA2= 59.</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">Closed</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">-2033.96868332670</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2033.96868333</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.026535264994e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.421730933253e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.434217846178e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1413558974 LenY=  1412557974</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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="l914">
                  <module cmlx:templateRef="l914_excitations">
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">1</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">3.7707</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">328.81</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0073</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70633</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-2033.83011250</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">2</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.5167</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">274.50</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0047</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">138</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.70174</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">3</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.5302</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">273.68</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0301</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">137</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.17083</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65557</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">4</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.5668</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">271.49</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0320</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10317</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16210</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">136</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12140</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">137</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63641</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16794</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">5</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.6374</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">267.36</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0518</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20756</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.28393</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.22978</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">136</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.50867</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">137</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.23580</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">6</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.7101</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">263.23</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0046</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13128</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.37872</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.33144</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">136</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.46144</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.8500</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">255.64</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0636</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16436</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.48063</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.48169</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0368</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">246.15</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0153</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">136</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12735</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">137</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10892</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">138</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10789</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">138</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14491</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24136</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.43564</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.39307</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">9</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.0523</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">245.40</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1838</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">138</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12475</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">142</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63463</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">143</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13131</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">139</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15788</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">10</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.1058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">242.83</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0913</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">131</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18366</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.31639</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">133</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.48645</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">135</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.27323</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT91543.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-22T17:31:55.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73767 -24.73586 -24.73569 -24.73564 -24.73413 -24.73392 -19.20046 -19.19045 -19.17308 -19.13883 -19.12989 -14.33563 -10.45736 -10.45552 -10.32953 -10.32477 -10.29614 -10.28904 -10.24958 -10.24146 -10.23560 -10.20934 -10.20525 -10.20467 -10.19936 -10.19772 -10.18927 -10.18419 -10.18412 -10.18160 -10.18135 -10.18106 -10.18026 -10.18018 -10.17773 -10.17605 -10.15889 -10.15803 -1.34704 -1.34180 -1.25821 -1.25617 -1.25411 -1.25308 -1.13852 -1.13124 -1.08784 -1.05557 -1.04271 -0.93527 -0.89575 -0.87937 -0.86261 -0.84851 -0.81621 -0.80565 -0.77178 -0.75770 -0.75315 -0.74259 -0.74031 -0.73057 -0.71334 -0.69284 -0.68448 -0.66095 -0.64910 -0.63551 -0.63406 -0.62897 -0.62572 -0.61919 -0.61542 -0.60697 -0.60244 -0.59341 -0.58288 -0.56814 -0.55882 -0.55283 -0.55032 -0.52175 -0.51850 -0.50521 -0.50315 -0.50010 -0.49866 -0.49650 -0.49519 -0.49240 -0.48792 -0.48397 -0.47738 -0.47649 -0.47534 -0.46688 -0.46430 -0.45850 -0.45766 -0.45330 -0.45136 -0.44757 -0.44691 -0.44041 -0.43983 -0.43521 -0.43021 -0.42921 -0.42723 -0.41890 -0.41729 -0.41246 -0.40643 -0.39954 -0.39715 -0.39310 -0.38906 -0.38407 -0.38297 -0.37849 -0.37670 -0.37228 -0.36762 -0.35969 -0.35685 -0.35203 -0.34688 -0.34511 -0.33992 -0.33124 -0.32774 -0.31248 -0.30653 -0.28353 -0.27456 -0.26857 -0.26452 -0.26248 -0.23497</array>
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1.23148 1.24200 1.24761 1.25335 1.25509 1.26437 1.27409 1.29070 1.30914 1.31444 1.31751 1.31973 1.32676 1.33134 1.34173 1.34505 1.36386 1.36952 1.37947 1.38593 1.39272 1.39880 1.40269 1.40462 1.41257 1.41636 1.42475 1.42892 1.43284 1.44190 1.44427 1.44942 1.45488 1.45875 1.46052 1.46798 1.47333 1.47902 1.48065 1.48662 1.49010 1.49718 1.50031 1.50504 1.50953 1.51064 1.51689 1.52196 1.52405 1.52626 1.52976 1.53332 1.53854 1.54272 1.54424 1.54820 1.55640 1.56012 1.56541 1.56686 1.56920 1.57594 1.58358 1.58697 1.58967 1.59660 1.60024 1.60300 1.60500 1.61681 1.61762 1.62325 1.63301 1.63716 1.64249 1.64378 1.64709 1.66122 1.66652 1.66850 1.67097 1.67511 1.67666 1.69081 1.69256 1.69845 1.70026 1.70598 1.71537 1.72084 1.72422 1.73114 1.73667 1.74043 1.74660 1.75011 1.75336 1.76241 1.76662 1.76720 1.77037 1.77444 1.78385 1.79217 1.79402 1.80213 1.81107 1.81708 1.82227 1.83001 1.83469 1.83902 1.84737 1.85118 1.85284 1.85644 1.86886 1.88038 1.88511 1.89123 1.90073 1.90375 1.90722 1.91633 1.92044 1.92279 1.92920 1.93530 1.94075 1.94383 1.95539 1.96116 1.96582 1.96856 1.97274 1.98085 1.98572 1.98940 1.99437 1.99710 2.01167 2.01695 2.02383 2.02791 2.03193 2.03447 2.04644 2.04875 2.05520 2.06375 2.06950 2.07411 2.08153 2.08448 2.08954 2.10258 2.10640 2.11483 2.11962 2.12541 2.12681 2.13063 2.13759 2.14133 2.15399 2.16060 2.17587 2.18977 2.19251 2.19922 2.20355 2.21280 2.22095 2.23158 2.24019 2.24103 2.25871 2.26553 2.27518 2.29069 2.29493 2.32249 2.33664 2.34303 2.34898 2.36604 2.40311 2.41609 2.41865 2.44002 2.44664 2.45028 2.46151 2.47320 2.47927 2.48972 2.49970 2.51375 2.52990 2.53414 2.53657 2.54423 2.55892 2.56148 2.56652 2.58362 2.59767 2.60939 2.62536 2.63593 2.63734 2.65479 2.66791 2.67424 2.68191 2.68456 2.71598 2.71982 2.72285 2.74118 2.74280 2.74522 2.75745 2.76132 2.76762 2.76864 2.77560 2.78258 2.78457 2.79507 2.79684 2.80373 2.81312 2.81725 2.81940 2.82407 2.82779 2.83322 2.83598 2.83856 2.84411 2.85346 2.85636 2.85992 2.86464 2.87157 2.87279 2.87694 2.89166 2.89420 2.90018 2.90968 2.91081 2.92187 2.93079 2.93748 2.94423 2.94667 2.95068 2.95662 2.96264 2.96946 2.97697 2.98224 2.98727 2.99350 3.00305 3.00817 3.01994 3.02924 3.04149 3.04491 3.05024 3.06189 3.07476 3.08808 3.09688 3.10390 3.11155 3.11360 3.12524 3.13147 3.14338 3.15060 3.16091 3.16502 3.19011 3.19433 3.21363 3.22087 3.23147 3.23518 3.25725 3.27862 3.29201 3.30476 3.32508 3.34833 3.35982 3.36245 3.36827 3.38892 3.40379 3.42330 3.42526 3.45753 3.46490 3.54131 3.55924 3.56636 3.57626 3.58544 3.58910 3.61376 3.63204 3.64077 3.65210 3.65914 3.66353 3.67543 3.69275 3.69507 3.70199 3.70985 3.72590 3.72769 3.73757 3.74051 3.74358 3.74976 3.75893 3.76225 3.77035 3.77660 3.78552 3.80174 3.80229 3.83133 3.84352 3.84664 3.85883 3.86005 3.90758 3.91466 3.91551 3.91934 3.95366 3.95921 3.99647 4.00285 4.02036 4.03212 4.03983 4.06580 4.07220 4.09120 4.10338 4.11092 4.11665 4.12656 4.15705 4.15967 4.16737 4.17684 4.18185 4.19547 4.19795 4.19975 4.20366 4.23945 4.27001 4.29469 4.32516 4.35498 4.57233 4.58079 4.62507 4.64607 4.68491 4.84187 4.86197 4.92708 4.93521 4.94789 4.95822 5.10659 5.12637 5.16958 5.18635 5.20584 5.24299 5.29183 5.42840 5.44700 5.48361 5.65771 5.67132 5.89860 5.91743 5.92732 6.32475 6.33591 6.35351 6.36084 6.38121 6.38784 6.40229 6.41127 6.41946 6.43611 6.45535 6.46575 6.48764 6.51355 6.75950 6.76820 6.78325 6.79723 23.50208 23.56212 23.63861 23.67001 23.76368 23.79443 23.80421 23.82155 23.87687 23.89927 23.90093 23.95782 23.96546 23.97072 23.98635 23.99484 24.00826 24.01025 24.07746 24.08042 24.09957 24.10598 24.18720 24.19827 24.24255 24.34960 35.87256 49.91887 49.93773 49.99391 50.02103 50.02806 66.74289 66.76083 66.77999 66.79730 66.81527 66.82661</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">0.024402 -0.030446 -0.041572 -0.029391 -0.070193 -0.060445 0.268035 -0.286932 0.318018 -0.194303 -0.032953 -0.320812 -0.144273 0.573810 -0.151957 -0.237479 -0.679417 -0.241106 -0.229156 0.114115 0.401563 -0.985784 0.648751 -0.574196 -0.016209 -1.273614 -0.441378 -0.703675 -0.097313 0.437822 0.696734 0.018340 0.193768 -0.250102 -0.263536 -0.049417 -0.090386 -0.272472 0.214192 0.206580 0.173857 0.166724 0.163603 0.168766 0.150003 0.170433 0.208774 0.276656 0.253076 0.197536 0.345019 0.167078 0.172862 0.170315 0.186139 0.181569 0.166280 0.168898 0.164799</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2970 1.9978 4.2976</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.2666</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-229.4432 -229.0777 -203.6485</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-13.9329 -11.2774 11.3344</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.7201 -8.3545 17.0746 -13.9329 -11.2774 11.3344</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">89.5961 145.1078 -2.3022 63.8388 126.3246 23.9641 37.5238 -39.7862 6.7193 -20.9662</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10238.2457 -6131.8069 -4244.5815 -374.5941 -155.4548 -60.6083 -24.1845 -75.2234 77.7332 -2937.4931 -2416.0541 -1728.2182 158.3774 -168.7848 107.7870</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="139">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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>
            </propertyList>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="ginc">
                     <list dictRef="g:archive">
                        <list dictRef="g:archive1">
                           <scalar dataType="xsd:string" dictRef="cc:hostname">GINC-HAMILTON06</scalar>
                           <formula concise="C 26.0 H 21.0 F 6.0 N 1.0 O 5.0" formalCharge="0">
                              <atomArray count="26.0 21.0 6.0 1.0 5.0" elementType="C H F N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">ALCAMI</scalar>
                           <scalar dataType="xsd:date">2024-09-22T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum Acrinathrin CONF19 water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-2033.9686833</scalar>
                           <scalar dataType="xsd:string">RMSD=4.464e-09</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C26H21F6N1O5)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="F" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.3080926586</scalar>
                           <scalar dataType="xsd:string">-1.520256104</scalar>
                           <scalar dataType="xsd:string">-1.9897797542</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.9072443044</scalar>
                           <scalar dataType="xsd:string">0.0488373254</scalar>
                           <scalar dataType="xsd:string">-2.5316728537</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">2.920036853</scalar>
                           <scalar dataType="xsd:string">0.0508012082</scalar>
                           <scalar dataType="xsd:string">-3.3596417916</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.2267062342</scalar>
                           <scalar dataType="xsd:string">-0.8568743081</scalar>
                           <scalar dataType="xsd:string">-0.1181660616</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="F" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.9763189167</scalar>
                           <scalar dataType="xsd:string">0.5706722583</scalar>
                           <scalar dataType="xsd:string">-1.576744428</scalar>
                        </list>
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                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
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                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
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                            dataType="xsd:integer"
                            dictRef="x:x"
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         <module dictRef="cc:calculation" id="calculation">
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                  <module cmlx:templateRef="l301.basis">
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                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
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                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
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                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1899</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">4722.6441657602</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">59</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">59</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">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0805855035</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</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">C26H21F6NO5</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">0.1252401 0.0850187 0.0781191</array>
                  </module>
               </module>
               <module cmlx:templateRef="l302">
                  <module cmlx:templateRef="l302.basis">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 1671 RedAO= T EigKep= 1.01D-06 NBF= 1671</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1664 1.00D-06 EigRej= 8.45D-07 NBFU= 1664</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l302.basis2">
                     <list cmlx:templateRef="basis">
                        <array dataType="xsd:string" dictRef="g:basis" size="5">Precomputing XC quadrature grid using</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00.</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="9">Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="10">NSgBfM= 1853 1852 1853 1853 1853 MxSgAt= 59 MxSgA2= 59.</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">Closed</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">-2033.97444789545</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.03903020171</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064582306265</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.10391231082</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064882109111</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.10480226623</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000889955410</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.10487245667</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000070190440</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.10487696986</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000004513187</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.10487935540</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002385542</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.10487942410</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068696</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.10487944428</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020182</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.10487944533</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001054</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.10487944507</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000261</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.10487944495</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000118</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">-2034.10487944</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.025901569181e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.421755069456e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.434956707908e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  1415577600 LenX=  1408333142 LenY=  1404725042</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">Requested convergence on RMS density matrix=1.00D-08 within 128 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>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT100544.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-09-22T21:01:59.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73479 -24.73313 -24.73289 -24.73279 -24.73134 -24.73116 -19.19842 -19.18943 -19.17237 -19.13645 -19.12812 -14.33346 -10.45115 -10.44933 -10.32559 -10.32124 -10.29057 -10.28666 -10.24737 -10.23929 -10.23387 -10.20775 -10.20405 -10.20285 -10.19760 -10.19627 -10.18727 -10.18255 -10.18217 -10.17981 -10.17950 -10.17947 -10.17864 -10.17847 -10.17594 -10.17446 -10.15771 -10.15682 -1.34038 -1.33515 -1.25287 -1.25099 -1.24881 -1.24791 -1.13352 -1.12734 -1.08461 -1.05092 -1.03889 -0.93140 -0.89384 -0.87707 -0.86049 -0.84413 -0.81374 -0.80344 -0.76959 -0.75595 -0.75126 -0.73899 -0.73846 -0.72872 -0.71015 -0.69205 -0.68158 -0.65800 -0.64688 -0.63172 -0.62958 -0.62628 -0.62282 -0.61520 -0.61344 -0.60273 -0.59996 -0.59138 -0.58035 -0.56603 -0.55699 -0.55014 -0.54842 -0.52006 -0.51702 -0.50326 -0.50105 -0.49750 -0.49657 -0.49427 -0.49329 -0.49028 -0.48631 -0.48230 -0.47560 -0.47489 -0.47389 -0.46469 -0.46247 -0.45698 -0.45597 -0.45166 -0.44970 -0.44587 -0.44547 -0.43886 -0.43844 -0.43355 -0.42876 -0.42792 -0.42512 -0.41793 -0.41467 -0.41146 -0.40549 -0.39856 -0.39482 -0.39208 -0.38823 -0.38345 -0.38182 -0.37786 -0.37544 -0.37151 -0.36639 -0.35866 -0.35572 -0.35099 -0.34612 -0.34320 -0.33893 -0.33034 -0.32679 -0.31153 -0.30545 -0.28292 -0.27406 -0.26809 -0.26402 -0.26196 -0.23440</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1525">-0.07428 -0.04347 -0.02500 -0.02172 -0.01887 -0.00946 -0.00078 0.00308 0.00965 0.01135 0.01326 0.01912 0.02391 0.02463 0.02895 0.03007 0.03308 0.03669 0.04149 0.04379 0.04560 0.04864 0.04888 0.05115 0.05270 0.05393 0.05848 0.06090 0.06548 0.07049 0.07313 0.07448 0.07842 0.07909 0.08143 0.08453 0.08937 0.09253 0.09551 0.09701 0.09832 0.10127 0.10408 0.10831 0.11030 0.11194 0.11463 0.11564 0.11765 0.11827 0.12248 0.12401 0.12444 0.12592 0.12792 0.13214 0.13287 0.13722 0.13815 0.13962 0.14101 0.14248 0.14491 0.14698 0.15020 0.15325 0.15598 0.15644 0.15928 0.16158 0.16563 0.16687 0.16817 0.17020 0.17118 0.17343 0.17466 0.17758 0.18012 0.18311 0.18419 0.18547 0.18572 0.18911 0.19216 0.19353 0.19420 0.19492 0.19674 0.20009 0.20160 0.20334 0.20570 0.20804 0.20910 0.20950 0.21114 0.21417 0.21679 0.21738 0.21857 0.22098 0.22278 0.22524 0.22635 0.22723 0.22822 0.23008 0.23120 0.23587 0.23710 0.23824 0.23949 0.24146 0.24292 0.24425 0.24902 0.24957 0.25130 0.25288 0.25427 0.25800 0.25977 0.26186 0.26228 0.26361 0.26705 0.26837 0.26889 0.27039 0.27356 0.27537 0.27761 0.27903 0.28028 0.28332 0.28491 0.28583 0.29117 0.29250 0.29493 0.29674 0.29798 0.30015 0.30102 0.30367 0.30430 0.30743 0.31089 0.31284 0.31606 0.31775 0.31928 0.32226 0.32249 0.32622 0.32914 0.33089 0.33290 0.33458 0.33888 0.34291 0.34529 0.34662 0.34910 0.35059 0.35215 0.35483 0.35678 0.35881 0.36050 0.36373 0.36650 0.36755 0.37045 0.37108 0.37435 0.37739 0.37923 0.38225 0.38468 0.38755 0.38896 0.39282 0.39516 0.39731 0.39875 0.40472 0.40643 0.40789 0.41141 0.41300 0.41565 0.41730 0.42217 0.42386 0.42553 0.42611 0.42852 0.43164 0.43435 0.43637 0.43881 0.44327 0.44397 0.44843 0.45124 0.45786 0.46043 0.46208 0.46409 0.46568 0.46988 0.47096 0.47306 0.47549 0.47761 0.47930 0.48247 0.48403 0.48712 0.49097 0.49202 0.49664 0.49870 0.49996 0.50276 0.50913 0.51003 0.51191 0.51338 0.51740 0.52115 0.52435 0.52700 0.52846 0.53013 0.53207 0.53594 0.53929 0.54135 0.54471 0.54791 0.54876 0.55163 0.55622 0.55880 0.56127 0.56396 0.56618 0.56843 0.57358 0.57406 0.57501 0.57797 0.57804 0.58005 0.58162 0.58553 0.58909 0.59120 0.59453 0.59489 0.59581 0.59697 0.59998 0.60184 0.60443 0.60693 0.61121 0.61327 0.61565 0.61785 0.61876 0.62175 0.62302 0.62601 0.62661 0.63242 0.63507 0.63666 0.64025 0.64083 0.64481 0.64573 0.64763 0.65006 0.65572 0.65982 0.66119 0.66325 0.66721 0.66835 0.67041 0.67334 0.67649 0.67785 0.68142 0.68452 0.69013 0.69093 0.69313 0.69775 0.70068 0.70248 0.70627 0.70744 0.70999 0.71294 0.71656 0.72212 0.72557 0.72919 0.73066 0.73237 0.73784 0.73804 0.74320 0.74479 0.74773 0.75194 0.75486 0.75780 0.76284 0.76348 0.76656 0.76998 0.77561 0.77738 0.78079 0.78598 0.78674 0.79177 0.79364 0.79619 0.79813 0.80405 0.80527 0.80901 0.81226 0.81435 0.81801 0.82185 0.82523 0.82797 0.82963 0.83436 0.83990 0.84098 0.84457 0.84694 0.84938 0.85404 0.85574 0.86366 0.86611 0.86773 0.87112 0.87416 0.87652 0.88060 0.88231 0.88742 0.89323 0.89792 0.90282 0.90494 0.91040 0.91470 0.91583 0.91986 0.92299 0.92641 0.93017 0.93451 0.93838 0.94749 0.94918 0.95219 0.95502 0.96108 0.97020 0.97181 0.97452 0.98513 0.98776 0.99249 0.99410 0.99522 1.00125 1.00593 1.00969 1.01369 1.01610 1.01958 1.02768 1.02786 1.02901 1.03216 1.03985 1.04445 1.04654 1.05113 1.05409 1.05645 1.06409 1.06857 1.06923 1.07517 1.07659 1.08319 1.08582 1.08992 1.09232 1.09698 1.10189 1.10584 1.10877 1.11180 1.11409 1.11530 1.11725 1.12453 1.13187 1.13249 1.13571 1.14051 1.14489 1.14797 1.15090 1.15335 1.15595 1.15853 1.16522 1.16926 1.17213 1.17694 1.17983 1.18148 1.18726 1.19038 1.19234 1.19435 1.19864 1.20238 1.20497 1.20746 1.20830 1.21177 1.21579 1.21633 1.21757 1.22360 1.22829 1.23044 1.23405 1.23618 1.23829 1.24071 1.24250 1.24701 1.24916 1.25218 1.25691 1.25874 1.26197 1.26332 1.26683 1.26929 1.27235 1.27753 1.28144 1.28407 1.28813 1.29158 1.29394 1.29595 1.29686 1.30211 1.30678 1.30723 1.31010 1.31569 1.31777 1.31871 1.32447 1.32560 1.32837 1.32968 1.33243 1.33447 1.34119 1.34300 1.34463 1.34588 1.34885 1.35156 1.35370 1.36018 1.36255 1.36479 1.36663 1.36880 1.37165 1.37406 1.37760 1.38139 1.38433 1.38584 1.38818 1.39087 1.39392 1.39753 1.40003 1.40280 1.40601 1.40856 1.41374 1.41462 1.41653 1.41802 1.41918 1.42254 1.42523 1.42765 1.42990 1.43477 1.43728 1.43914 1.44190 1.44599 1.44932 1.45165 1.45335 1.45459 1.46062 1.46182 1.46443 1.46969 1.47497 1.47689 1.47810 1.48057 1.48406 1.48670 1.48932 1.49190 1.49353 1.49971 1.50342 1.50551 1.50992 1.51138 1.51583 1.51930 1.52285 1.52736 1.53039 1.53289 1.53739 1.54147 1.54484 1.54719 1.54866 1.55455 1.55518 1.55714 1.56033 1.56810 1.56842 1.57565 1.58148 1.58373 1.58585 1.58933 1.59352 1.59529 1.60375 1.60633 1.60949 1.61165 1.61689 1.62194 1.62650 1.63326 1.63931 1.64173 1.64447 1.64775 1.65107 1.65843 1.66011 1.66421 1.66826 1.67118 1.67367 1.67826 1.67867 1.68763 1.68866 1.69471 1.69991 1.70186 1.70717 1.71023 1.71427 1.72158 1.72403 1.73166 1.73642 1.73761 1.74120 1.75020 1.75082 1.75331 1.75667 1.76444 1.77389 1.78029 1.78127 1.78502 1.79292 1.79508 1.79844 1.80160 1.80514 1.81471 1.81708 1.81956 1.82797 1.83390 1.83692 1.83994 1.84570 1.84882 1.85548 1.85731 1.85907 1.86588 1.86986 1.87418 1.87694 1.88630 1.89014 1.89558 1.89957 1.90552 1.90984 1.91539 1.92252 1.92780 1.93385 1.93586 1.93923 1.94595 1.95128 1.95471 1.96012 1.96352 1.96732 1.97373 1.97859 1.98422 1.98690 1.99110 1.99441 2.00449 2.01143 2.01286 2.01914 2.02110 2.03497 2.03557 2.04775 2.04978 2.05526 2.06361 2.06624 2.06995 2.07834 2.08102 2.09109 2.09467 2.11024 2.11862 2.12041 2.12602 2.13263 2.13502 2.14255 2.15118 2.15321 2.15704 2.16169 2.16251 2.17159 2.17644 2.17906 2.18485 2.19541 2.20053 2.20421 2.21227 2.22054 2.22559 2.23470 2.24639 2.25006 2.26445 2.26581 2.27131 2.27498 2.28352 2.28996 2.29663 2.30113 2.30976 2.31541 2.31946 2.33433 2.33634 2.34111 2.35338 2.36212 2.37178 2.37543 2.38570 2.39513 2.40063 2.40333 2.41328 2.41891 2.43125 2.43527 2.43808 2.44328 2.45027 2.45518 2.45751 2.46281 2.46955 2.47850 2.48161 2.48498 2.49058 2.49739 2.50063 2.51799 2.52287 2.53460 2.54891 2.55169 2.56616 2.56761 2.58267 2.60511 2.60633 2.62695 2.63336 2.64461 2.65195 2.66000 2.66604 2.68384 2.69555 2.70139 2.70467 2.71922 2.72387 2.73215 2.74332 2.75180 2.75283 2.76179 2.76622 2.78026 2.78409 2.79053 2.80798 2.81417 2.81915 2.82576 2.82904 2.83610 2.84109 2.84660 2.85177 2.85614 2.85721 2.86760 2.87200 2.87541 2.87892 2.88402 2.88629 2.89318 2.89886 2.90225 2.91116 2.91314 2.91662 2.92672 2.93022 2.93461 2.93762 2.94862 2.95277 2.95464 2.95780 2.96188 2.96898 2.97382 2.97775 2.98283 2.98533 2.99408 2.99474 3.00002 3.00309 3.01481 3.01736 3.02232 3.02536 3.03279 3.03343 3.03971 3.04331 3.04631 3.05468 3.05836 3.06335 3.07201 3.07428 3.07949 3.08820 3.09033 3.09685 3.10326 3.11011 3.11833 3.12465 3.12699 3.13157 3.13967 3.14312 3.14735 3.15747 3.16110 3.16831 3.16997 3.17439 3.17879 3.18943 3.19209 3.19270 3.20057 3.20411 3.20588 3.21540 3.21737 3.22028 3.22636 3.23236 3.23520 3.24005 3.24168 3.24536 3.24933 3.25999 3.26123 3.26961 3.27053 3.27595 3.27766 3.28077 3.28547 3.29199 3.29352 3.29879 3.30172 3.30615 3.31029 3.31538 3.31872 3.32710 3.33465 3.34026 3.34457 3.34964 3.35135 3.35498 3.36533 3.36988 3.37529 3.38744 3.39062 3.39412 3.39968 3.40252 3.40592 3.41450 3.41688 3.42129 3.42461 3.42997 3.43046 3.44193 3.44600 3.45577 3.46126 3.46742 3.46845 3.47820 3.48250 3.48816 3.49274 3.49560 3.50556 3.50685 3.51722 3.52363 3.52746 3.53340 3.53756 3.54481 3.55173 3.55730 3.56482 3.56821 3.57618 3.58187 3.58516 3.58625 3.59440 3.59876 3.60543 3.60672 3.61335 3.61937 3.63020 3.63394 3.63662 3.64038 3.64613 3.65236 3.65855 3.66293 3.66498 3.66901 3.67403 3.67620 3.68387 3.69040 3.69105 3.70039 3.70675 3.70777 3.71089 3.71628 3.72380 3.72787 3.73224 3.75073 3.75318 3.75697 3.76707 3.77165 3.77719 3.79103 3.79599 3.79664 3.80186 3.80411 3.80791 3.81068 3.81925 3.82355 3.82983 3.83259 3.84353 3.85662 3.86469 3.87056 3.88349 3.88825 3.90266 3.91140 3.91771 3.93131 3.93897 3.94232 3.94997 3.96107 3.97381 3.98088 3.99979 4.00763 4.01273 4.02726 4.03040 4.05014 4.05815 4.07738 4.09405 4.10261 4.10737 4.11824 4.12737 4.14008 4.14759 4.16510 4.17370 4.17877 4.19012 4.20108 4.20908 4.21514 4.22018 4.23059 4.23127 4.24026 4.24729 4.25344 4.25930 4.26966 4.28126 4.28833 4.29588 4.29656 4.30619 4.30937 4.31251 4.31733 4.32594 4.33327 4.34103 4.34181 4.35301 4.35814 4.36439 4.36675 4.37389 4.37836 4.38773 4.38937 4.39476 4.40123 4.40764 4.41444 4.41949 4.42707 4.43261 4.43456 4.43904 4.44473 4.46374 4.46978 4.47740 4.48054 4.48601 4.49039 4.49195 4.49822 4.50460 4.51124 4.51393 4.52147 4.53085 4.53849 4.54704 4.55364 4.56037 4.56143 4.57251 4.57342 4.58057 4.58411 4.59109 4.60157 4.60387 4.60881 4.61838 4.62658 4.62943 4.63373 4.64102 4.64848 4.65672 4.66221 4.67592 4.67838 4.68016 4.69239 4.69780 4.70187 4.70902 4.71131 4.71333 4.71521 4.72704 4.73225 4.73517 4.74709 4.74919 4.75263 4.75623 4.76420 4.76805 4.77347 4.77544 4.78125 4.78844 4.79516 4.80314 4.80999 4.81368 4.82410 4.82985 4.84184 4.84859 4.85524 4.86380 4.88240 4.89080 4.89624 4.91515 4.91665 4.92672 4.92949 4.93945 4.96382 4.96664 4.97899 4.98500 4.99148 4.99420 5.00344 5.01813 5.02706 5.03761 5.05006 5.06883 5.09084 5.10370 5.12279 5.15931 5.16621 5.17114 5.18627 5.19294 5.19424 5.20711 5.21261 5.21706 5.23238 5.24224 5.24631 5.25903 5.26371 5.26750 5.31087 5.34751 5.36296 5.37855 5.39394 5.41389 5.41695 5.43601 5.45593 5.46546 5.49124 5.51028 5.51799 5.52163 5.53639 5.54678 5.55700 5.56924 5.58599 5.58926 5.60839 5.62704 5.64001 5.66777 5.67968 5.69494 5.70578 5.72709 5.74567 5.76641 5.77420 5.78548 5.79476 5.79622 5.81438 5.82288 5.83014 5.83565 5.83741 5.86670 5.88940 5.89639 5.90334 5.92508 5.93398 5.93875 5.94326 5.95674 5.96102 5.98530 6.00530 6.01584 6.02328 6.03732 6.05538 6.12960 6.14188 6.16023 6.20995 6.23432 6.24167 6.29600 6.33340 6.34830 6.41754 6.43517 6.46127 6.47051 6.48278 6.49281 6.51394 6.51663 6.52528 6.53150 6.53700 6.55654 6.55996 6.56970 6.57353 6.57830 6.58620 6.59309 6.59404 6.60104 6.60883 6.61551 6.62231 6.62651 6.63518 6.64702 6.65040 6.65629 6.66190 6.66264 6.68880 6.69523 6.70488 6.71192 6.72424 6.73493 6.74645 6.75836 6.76649 6.77807 6.78651 6.81605 6.82501 6.82548 6.83958 6.84603 6.85405 6.86917 6.87527 6.87669 6.90019 6.91064 6.92800 6.93555 6.94218 7.00377 7.03344 7.05122 7.05626 7.06900 7.08118 7.09834 7.11764 7.11905 7.13047 7.13379 7.17090 7.17302 7.17737 7.18430 7.21247 7.21540 7.22923 7.23403 7.23540 7.24321 7.24888 7.25761 7.28640 7.28815 7.30282 7.30733 7.31071 7.31459 7.31790 7.32639 7.32999 7.33383 7.34155 7.34433 7.35549 7.36622 7.36746 7.37311 7.38158 7.38538 7.39869 7.41436 7.42483 7.44466 7.44851 7.44980 7.46035 7.46662 7.47169 7.47892 7.48738 7.49441 7.50388 7.51250 7.52097 7.52414 7.53107 7.53470 7.54995 7.56499 7.58062 7.58604 7.59769 7.61572 7.62029 7.62541 7.64070 7.64342 7.65408 7.66165 7.68873 7.70296 7.70383 7.71054 7.71247 7.71734 7.72189 7.72421 7.73608 7.74243 7.75693 7.78317 7.79051 7.83481 7.83855 7.86666 7.87971 7.90373 7.91251 7.92060 7.92719 7.93509 7.94061 7.96289 7.96503 7.97122 7.98214 7.98758 7.99281 8.00176 8.01661 8.02061 8.03324 8.05343 8.06601 8.09834 8.11917 8.12610 8.12959 8.13262 8.13977 8.16805 8.19109 8.20150 8.25524 8.26330 8.27759 8.28339 8.29196 8.30906 8.32175 8.36522 8.37332 8.39101 8.41746 8.42247 8.47135 8.47555 8.49863 8.51289 8.53199 8.59794 8.60487 8.70734 8.72731 8.73954 8.75873 8.83667 8.87017 9.01703 9.04856 9.10206 9.11683 9.13730 9.16815 9.38386 9.40012 10.20376 10.21296 10.88822 10.89955 11.19117 14.41540 14.43627 14.45234 14.45673 14.48726 14.50331 14.51437 14.52435 14.54853 14.55188 14.60854 14.63021 14.64251 14.68389 14.69583 14.80414 14.82878 14.94988 14.97242 15.08628 15.10216 15.11642 15.12942 15.20874 15.24217 19.27713 19.29800 19.30290 19.31124 19.32453 19.33311 19.33801 19.34315 19.35246 19.35544 19.35715 19.36831 19.37394 19.38495 19.39714 19.40064 19.41848 19.42956 19.44503 19.44597 19.46473 19.47180 19.48155 19.48887 19.61126 19.63800 19.85587 19.86617 19.87312 19.88188 24.00488 24.12307 24.33658 24.37519 24.38868 24.42268 24.45655 24.48243 24.56899 24.62326 24.64358 24.78575 24.96838 24.97290 24.98244 25.00154 25.13976 25.15887 25.25464 25.38509 25.39565 25.40633 25.41870 25.74243 25.80468 25.81217 37.01470 50.25389 50.25651 50.31530 50.50495 50.51018 66.96835 67.01194 67.03037 67.04817 67.05987 67.07589</array>
                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="59">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="59">F F F F F F O O O O O N C C C C C C C C C C C C C C C C C 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 H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="59">-0.386898 -0.452271 -0.450021 -0.430057 -0.453635 -0.483119 0.002679 -0.755938 -0.294551 -0.684703 -0.854382 -1.159029 0.318802 -0.104375 -0.145484 -0.289311 -0.513385 0.033441 0.362856 -0.215193 0.803986 -0.036445 0.663350 0.603574 -0.720843 -0.712045 -0.639226 0.442055 -0.048600 1.658210 1.796664 -0.341036 1.121179 -0.513061 -0.148950 -0.239574 -0.237756 -0.378908 0.153285 0.157285 0.161436 0.159372 0.157782 0.157158 0.201673 0.153871 0.189172 0.351978 0.188935 0.252014 0.258851 0.170544 0.160879 0.156259 0.216737 0.169098 0.153580 0.155936 0.156152</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.0548 1.8819 4.2947</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">5.1194</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-228.4006 -228.4307 -203.3882</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-14.4067 -11.2961 11.3013</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-8.3274 -8.3575 16.6849 -14.4067 -11.2961 11.3013</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">96.7424 144.1652 -3.3318 67.0284 125.7770 23.4685 38.9880 -37.3481 6.0357 -20.8719</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10198.9776 -6117.8444 -4248.8195 -367.0875 -156.5145 -57.5334 -23.4648 -75.9608 77.5219 -2926.9619 -2409.4719 -1725.4480 153.4551 -166.0955 109.3179</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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