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               </parameter>
               <parameter dictRef="cc:hostname">
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               </parameter>
               <parameter dictRef="cc:jobname">
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               <parameter dictRef="cc:title">
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               <parameter dictRef="cc:version">
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               <parameter dictRef="cc:basis">
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               <parameter dictRef="cc:degfreedom">
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               </parameter>
               <parameter dictRef="cc:degfreedom">
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               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C26H21F6NO5)]</scalar>
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               <parameter dictRef="cc:frameworkgroup">
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               <parameter dictRef="cc:method">
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               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
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               <parameter dictRef="g:keyword">
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               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">opt</scalar>
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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">1.3471 1.3415 1.3468 1.3472 1.3432 1.3469 1.3572 1.451 1.2147 1.3925 1.4107 1.2086 1.3773 1.39 1.1517 1.5016 1.534 1.5182 1.5158 1.5492 1.478 1.0844 1.474 1.0827 1.0926 1.0947 1.0942 1.0944 1.0885 1.0939 1.3441 1.085 1.4575 1.0814 1.5122 1.4697 1.0922 1.3929 1.3956 1.3922 1.0836 1.5366 1.5346 1.0928 1.3934 1.0837 1.3954 1.3934 1.0839 1.0825 1.393 1.3902 1.3924 1.0816 1.3947 1.0837 1.3959 1.0844 1.3948 1.0843 1.0841</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">118.4113 117.2992 120.8451 116.7218 121.0577 114.4796 120.5374 113.2554 122.6112 116.4991 122.3269 110.7399 113.7817 125.8092 115.4066 123.0621 115.0991 110.3551 111.8503 109.9496 110.5419 108.0765 108.2467 108.0602 109.4578 113.6764 109.7099 108.2425 107.8439 107.7356 126.9644 116.9969 116.0289 122.5183 113.3348 124.1218 123.7079 119.7726 116.3922 106.4183 109.2172 109.0138 113.9343 110.694 107.4849 121.7455 109.7859 128.451 117.4379 121.8658 120.4334 119.6299 121.1805 119.1825 109.1771 107.6851 111.7733 113.9848 107.0096 107.267 119.2687 120.5983 120.133 115.7462 123.5467 120.6453 120.9352 119.8106 119.2539 107.6447 107.7863 110.5157 107.7861 113.4659 109.45 107.4089 107.8157 109.2228 107.9809 113.0148 111.2007 119.0853 120.3501 120.5636 121.4566 117.1812 121.1889 119.1049 120.0831 120.81 119.2319 119.268 121.4972 120.4566 119.3994 120.1395 120.3131 119.4628 120.2238 119.7028 120.0902 120.2067</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">17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.7765</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">180.0138</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">8.407 -169.839 148.5966 -87.9948 29.1772 2.1877 -179.2162 -113.5927 122.1701 4.5994 156.5888 -26.2603 -53.3168 131.4142 143.8188 -4.8201 -1.1849 -149.8238 -141.5 3.3372 -0.9409 143.8962 31.7655 -88.3136 152.4632 -37.1139 -157.1929 83.5838 179.4382 59.3591 -59.8641 85.6324 -35.5272 -156.2181 158.5193 37.3597 -83.3312 -60.4796 178.3608 57.67 -2.7951 -142.5453 135.7879 -3.9623 168.0273 -13.1627 94.8945 -86.2955 -42.5681 136.2419 -47.5766 134.2101 24.7389 -153.4744 166.124 -12.0894 -5.8195 178.434 175.3606 -0.3859 -175.2333 3.2423 0.6453 179.1209 -88.5972 85.5332 150.9909 -34.8788 29.7218 -156.1479 174.4377 -4.5858 0.219 -178.8045 -174.4611 5.5503 -0.5036 179.5078 177.4474 0.2073 -3.5095 179.2504 172.5831 -66.4021 54.0259 -66.9682 54.0465 174.4746 51.446 172.4608 -67.1112 -60.9084 58.5881 -179.7765 177.811 -62.6925 58.9429 59.5439 179.0404 -59.3242 0.3697 -179.4239 -179.6417 0.5647 -177.3565 2.2798 -0.3394 179.2969 0.0482 -179.5873 179.8429 0.2074 -175.3207 4.1611 -0.2408 179.241 175.1285 -4.253 -0.154 -179.5355 0.3807 179.6111 -179.0972 0.1331 0.4129 -179.7602 179.7801 -0.393 -0.1262 179.6662 -179.3509 0.4415 -0.2752 179.9326 179.8992 0.1071</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">4615.4038810800</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= 9.99D-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 31 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">2.54707 2.53526 2.54591 2.54720 2.53789 2.54477 2.56363 2.73960 2.29545 2.62921 2.66571 2.28427 2.60534 2.62204 2.17653 2.83560 2.90490 2.86876 2.86525 2.91994 2.79733 2.05075 2.78499 2.04569 2.06523 2.06907 2.06804 2.06866 2.05679 2.06736 2.53918 2.05152 2.75472 2.04417 2.85805 2.77766 2.06371 2.63536 2.63701 2.63030 2.04766 2.90460 2.89975 2.06453 2.63397 2.04841 2.63716 2.63176 2.04851 2.04610 2.63315 2.63021 2.63284 2.04436 2.63406 2.04789 2.63693 2.04947 2.63674 2.04934 2.04865 2.06559 2.04474 2.10998 2.04399 2.10830 2.00027 2.10245 1.97639 2.14201 2.03478 2.14268 1.93132 1.97842 2.18989 2.01223 2.15539 2.00829 1.92720 1.95172 1.91869 1.93034 1.88650 1.88936 1.88539 1.90973 1.98321 1.91652 1.88837 1.88164 1.88151 2.21319 2.03910 2.03052 2.13841 1.97795 2.16658 2.15217 2.09556 2.03404 1.85840 1.90256 1.90487 1.98630 1.93348 1.87713 2.12630 1.91675 2.24005 2.05422 2.12352 2.10159 2.08553 2.11608 2.08152 1.90763 1.87605 1.95017 1.99063 1.86596 1.87459 2.08370 2.10353 2.09595 2.02906 2.14478 2.10754 2.10861 2.09118 2.08337 1.88030 1.88090 1.93124 1.88016 1.97896 1.90911 1.87595 1.88175 1.90663 1.88368 1.97324 1.93939 2.07932 2.09762 2.10625 2.13205 2.03568 2.11284 2.07872 2.09755 2.10686 2.08221 2.08095 2.11998 2.10438 2.08192 2.09679 2.10103 2.08453 2.09763 2.08715 2.09760 2.09842 3.13973 3.14568 0.10529 -3.01345 2.61194 -1.52153 0.52410 0.05294 -3.10150 -1.95431 2.15988 0.10739 2.55941 -0.64613 -0.72994 2.48856 2.50107 -0.08299 -0.03324 -2.61730 -2.45194 0.06394 0.00214 2.51802 0.55487 -1.54068 2.66198 -0.64546 -2.74101 1.46164 3.13379 1.03824 -1.04229 1.52065 -0.59189 -2.70054 2.78524 0.67270 -1.43594 -1.03524 3.13540 1.02676 -0.03645 -2.48830 2.37711 -0.07474 2.84164 -0.33055 1.55488 -1.61730 -0.84141 2.26959 -0.84190 2.32297 0.42104 -2.69727 2.90017 -0.21814 -0.09939 3.10122 3.07266 -0.00991 -3.07757 0.05009 0.00693 3.13459 -1.56966 1.47797 2.61710 -0.61846 0.49949 -2.73606 3.05607 -0.07402 0.00720 -3.12288 -3.05649 0.08614 -0.01137 3.13126 3.08305 0.00394 -0.06982 3.13425 2.99525 -1.17306 0.92571 -1.18772 0.92715 3.02592 0.88158 2.99645 -1.18796 -1.07174 1.01625 3.13746 3.09364 -1.10155 1.01965 1.02926 3.11725 -1.04473 0.00449 -3.12889 -3.13813 0.01167 -3.08555 0.05260 -0.01069 3.12746 0.00643 -3.13170 3.13985 0.00172 -3.06958 0.06102 -0.00825 3.12235 3.06672 -0.06399 0.00113 -3.12957 0.00849 3.13510 -3.12205 0.00457 0.00584 -3.13817 3.13630 -0.00771 -0.00166 3.13546 -3.12816 0.00896 -0.00558 3.14048 3.13844 0.00132</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 0.001010 0.000306</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">-7.184057e-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">1.3479 1.3416 1.3472 1.3479 1.343 1.3466 1.3566 1.4497 1.2147 1.3913 1.4106 1.2088 1.3787 1.3875 1.1518 1.5005 1.5372 1.5181 1.5162 1.5452 1.4803 1.0852 1.4738 1.0825 1.0929 1.0949 1.0944 1.0947 1.0884 1.094 1.3437 1.0856 1.4577 1.0817 1.5124 1.4699 1.0921 1.3946 1.3954 1.3919 1.0836 1.537 1.5345 1.0925 1.3938 1.084 1.3955 1.3927 1.084 1.0828 1.3934 1.3919 1.3932 1.0818 1.3939 1.0837 1.3954 1.0845 1.3953 1.0845 1.0841</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">118.3505 117.1568 120.8921 117.1128 120.796 114.6072 120.4619 113.2384 122.728 116.585 122.7682 110.6572 113.3533 125.4735 115.291 123.4953 115.0668 110.4197 111.8251 109.9328 110.6005 108.0884 108.2521 108.025 109.4189 113.6296 109.8088 108.1957 107.8098 107.8025 126.8069 116.8311 116.3405 122.5227 113.3284 124.135 123.3089 120.0676 116.5432 106.4785 109.0091 109.1414 113.8061 110.7807 107.5512 121.8301 109.8213 128.3438 117.6985 121.6683 120.4121 119.4918 121.243 119.262 109.2988 107.49 111.7366 114.0551 106.9121 107.4057 119.3877 120.5233 120.089 116.257 122.8868 120.7535 120.8143 119.8156 119.3685 107.733 107.7686 110.6526 107.7249 113.3861 109.3827 107.4841 107.8167 109.2415 107.9278 113.0585 111.1184 119.136 120.1845 120.6791 122.157 116.6361 121.0572 119.1017 120.1806 120.7146 119.3014 119.2296 121.466 120.572 119.2849 120.1375 120.3801 119.4349 120.1849 119.585 120.1841 120.2304</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">17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="1">-1</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8933</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">6.0311 -172.6644 149.6528 -87.1778 30.0283 3.0395 -177.6958 -111.9779 123.7476 6.149 146.6305 -37.0327 -41.8107 142.5954 143.2984 -4.7543 -1.9067 -149.9595 -140.4849 3.6636 0.1239 144.2724 31.7943 -88.2719 152.5224 -36.9798 -157.0461 83.7482 179.5551 59.4888 -59.7169 87.1359 -33.9038 -154.7205 159.5908 38.551 -82.2656 -59.3062 179.6541 58.8374 -2.091 -142.5711 136.1956 -4.2846 162.7928 -18.9629 89.0656 -92.6901 -48.2326 130.0117 -48.2298 133.0991 24.1326 -154.5385 166.1763 -12.4948 -5.6911 177.6853 176.0572 -0.5665 -176.3366 2.8669 0.3972 179.6007 -89.9483 84.6682 149.9352 -35.4483 28.606 -156.7775 175.0999 -4.2405 0.4127 -178.9277 -175.1228 4.9362 -0.6503 179.4086 176.6446 0.224 -4.0019 179.5776 171.6256 -67.2007 53.0489 -68.0411 53.1325 173.3821 50.5214 171.695 -68.0553 -61.3934 58.2389 179.7758 177.2658 -63.1019 58.4349 58.9849 178.6172 -59.8459 0.2567 -179.2733 -179.802 0.6681 -176.7873 3.0145 -0.6104 179.1914 0.3676 -179.4332 179.8996 0.0988 -175.8744 3.4962 -0.4723 178.8983 175.7105 -3.6663 0.0648 -179.3121 0.4859 179.6286 -178.8811 0.2615 0.335 -179.8039 179.6974 -0.4414 -0.0951 179.6488 -179.2304 0.5135 -0.3202 179.9361 179.8197</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">-0.0767291772</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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="3.049754"
                                 y3="-2.145342"
                                 z3="2.699443">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.195111"
                                 y3="-0.286138"
                                 z3="1.589316">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.287881"
                                 y3="-0.896152"
                                 z3="2.430548">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.792594"
                                 y3="-3.280539"
                                 z3="-1.339476">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.946139"
                                 y3="-1.537992"
                                 z3="-0.760791">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a6"
                                 x3="4.058507"
                                 y3="-3.355884"
                                 z3="0.430048">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.399414"
                                 y3="0.482572"
                                 z3="0.423869">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="-4.161182"
                                 y3="-0.717883"
                                 z3="2.175648">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="1.20963"
                                 y3="-1.31233"
                                 z3="-0.255662">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-0.559852"
                                 y3="-2.69173"
                                 z3="0.114046">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a11"
                                 x3="1.685868"
                                 y3="2.071043"
                                 z3="0.631012">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-5.220037"
                                 y3="3.066676"
                                 z3="1.638991">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="-4.540184"
                                 y3="-1.763835"
                                 z3="-1.343747">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-3.052182"
                                 y3="-1.905485"
                                 z3="-1.200249">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-3.937175"
                                 y3="-1.794012"
                                 z3="0.066436">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-5.311399"
                                 y3="-3.014731"
                                 z3="-1.725062">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-5.155374"
                                 y3="-0.491313"
                                 z3="-1.891229">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-2.108337"
                                 y3="-0.841044"
                                 z3="-1.601178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-3.866778"
                                 y3="-0.654555"
                                 z3="0.998874">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-0.796996"
                                 y3="-0.773475"
                                 z3="-1.314227">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-3.072698"
                                 y3="1.606162"
                                 z3="1.281864">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-0.111918"
                                 y3="-1.712703"
                                 z3="-0.435041">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-1.934938"
                                 y3="2.340882"
                                 z3="0.609277">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-4.275403"
                                 y3="2.426357"
                                 z3="1.483842">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="-0.63853"
                                 y3="1.930389"
                                 z3="0.910875">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.026488"
                                 y3="-2.123658"
                                 z3="0.559487">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-2.160013"
                                 y3="3.309026"
                                 z3="-0.370415">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="0.437731"
                                 y3="2.494967"
                                 z3="0.23182">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.072267"
                                 y3="3.869175"
                                 z3="-1.037245">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="2.405991"
                                 y3="-1.344399"
                                 z3="1.828321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="3.229798"
                                 y3="-2.568728"
                                 z3="-0.282549">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="0.230283"
                                 y3="3.470458"
                                 z3="-0.744199">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="2.775875"
                                 y3="2.156662"
                                 z3="-0.227272">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a34"
                                 x3="2.737939"
                                 y3="1.608664"
                                 z3="-1.507442">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a35"
                                 x3="3.940308"
                                 y3="2.722415"
                                 z3="0.279473">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a36"
                                 x3="3.889211"
                                 y3="1.635793"
                                 z3="-2.290176">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a37"
                                 x3="5.090021"
                                 y3="2.736834"
                                 z3="-0.509936">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a38"
                                 x3="5.067794"
                                 y3="2.197292"
                                 z3="-1.795935">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-2.649639"
                                 y3="-2.907367"
                                 z3="-1.300496">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-4.077089"
                                 y3="-2.718817"
                                 z3="0.61178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-4.843122"
                                 y3="-3.918235"
                                 z3="-1.327311">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-5.357323"
                                 y3="-3.107524"
                                 z3="-2.814814">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="-6.336382"
                                 y3="-2.964519"
                                 z3="-1.345398">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="-5.176202"
                                 y3="-0.537485"
                                 z3="-2.984444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-4.623784"
                                 y3="0.412347"
                                 z3="-1.598399">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-6.187222"
                                 y3="-0.399563"
                                 z3="-1.539896">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-2.505354"
                                 y3="-0.033358"
                                 z3="-2.207218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-0.206779"
                                 y3="0.050857"
                                 z3="-1.690413">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-2.764407"
                                 y3="1.229425"
                                 z3="2.2596">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-0.451075"
                                 y3="1.165941"
                                 z3="1.655636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="1.505138"
                                 y3="-3.027805"
                                 z3="0.883545">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="-3.168045"
                                 y3="3.624632"
                                 z3="-0.612779">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-1.236398"
                                 y3="4.628561"
                                 z3="-1.793103">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.071333"
                                 y3="3.914415"
                                 z3="-1.261254">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="1.825662"
                                 y3="1.162046"
                                 z3="-1.879204">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="3.936917"
                                 y3="3.133056"
                                 z3="1.282401">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.866805"
                                 y3="1.20488"
                                 z3="-3.285035">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.001305"
                                 y3="3.173614"
                                 z3="-0.116975">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.962167"
                                 y3="2.210396"
                                 z3="-2.408454">
                              <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:3.0498,-2.1453,2.6994;3.1951,-.2861,1.5893;1.2879,-.8962,2.4305;2.7926,-3.2805,-1.3395;3.9461,-1.538,-.7608;4.0585,-3.3559,.43;-3.3994,.4826,.4239;-4.1612,-.7179,2.1756;1.2096,-1.3123,-.2557;-.5599,-2.6917,.114;1.6859,2.071,.631;-5.22,3.0667,1.639;-4.5402,-1.7638,-1.3437;-3.0522,-1.9055,-1.2002;-3.9372,-1.794,.0664;-5.3114,-3.0147,-1.7251;-5.1554,-.4913,-1.8912;-2.1083,-.841,-1.6012;-3.8668,-.6546,.9989;-.797,-.7735,-1.3142;-3.0727,1.6062,1.2819;-.1119,-1.7127,-.435;-1.9349,2.3409,.6093;-4.2754,2.4264,1.4838;-.6385,1.9304,.9109;2.0265,-2.1237,.5595;-2.16,3.309,-.3704;.4377,2.495,.2318;-1.0723,3.8692,-1.0372;2.406,-1.3444,1.8283;3.2298,-2.5687,-.2825;.2303,3.4705,-.7442;2.7759,2.1567,-.2273;2.7379,1.6087,-1.5074;3.9403,2.7224,.2795;3.8892,1.6358,-2.2902;5.09,2.7368,-.5099;5.0678,2.1973,-1.7959;-2.6496,-2.9074,-1.3005;-4.0771,-2.7188,.6118;-4.8431,-3.9182,-1.3273;-5.3573,-3.1075,-2.8148;-6.3364,-2.9645,-1.3454;-5.1762,-.5375,-2.9844;-4.6238,.4123,-1.5984;-6.1872,-.3996,-1.5399;-2.5054,-.0334,-2.2072;-.2068,.0509,-1.6904;-2.7644,1.2294,2.2596;-.4511,1.1659,1.6556;1.5051,-3.0278,.8835;-3.168,3.6246,-.6128;-1.2364,4.6286,-1.7931;1.0713,3.9144,-1.2613;1.8257,1.162,-1.8792;3.9369,3.1331,1.2824;3.8668,1.2049,-3.285;6.0013,3.1736,-.117;5.9622,2.2104,-2.4085;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1410570 0.0752539 0.0606817</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73693 -24.73514 -24.73482 -24.73436 -24.73416 -24.73266 -19.20078 -19.19028 -19.17157 -19.13930 -19.13034 -14.33556 -10.45632 -10.45513 -10.32986 -10.32385 -10.29656 -10.29113 -10.25039 -10.24072 -10.23385 -10.21209 -10.20837 -10.20714 -10.20284 -10.20022 -10.19165 -10.18795 -10.18647 -10.18554 -10.18435 -10.18027 -10.18001 -10.17889 -10.17765 -10.17507 -10.16200 -10.16156 -1.34643 -1.34129 -1.25747 -1.25547 -1.25357 -1.25246 -1.13841 -1.13075 -1.08993 -1.05648 -1.04311 -0.93569 -0.89845 -0.88183 -0.86189 -0.84861 -0.81674 -0.80760 -0.77692 -0.75687 -0.75107 -0.74181 -0.73888 -0.73324 -0.71440 -0.69593 -0.68481 -0.66134 -0.64955 -0.63494 -0.63330 -0.62901 -0.62742 -0.61834 -0.61718 -0.61124 -0.60626 -0.59743 -0.58586 -0.57069 -0.56129 -0.55350 -0.54240 -0.52299 -0.51977 -0.50524 -0.50412 -0.50186 -0.49918 -0.49619 -0.49525 -0.49320 -0.48701 -0.48055 -0.47919 -0.47776 -0.47451 -0.46647 -0.46409 -0.46067 -0.45629 -0.45284 -0.45039 -0.44780 -0.44561 -0.44057 -0.43861 -0.43474 -0.43264 -0.42907 -0.42762 -0.41951 -0.41691 -0.41388 -0.40989 -0.39935 -0.39757 -0.39628 -0.39181 -0.38714 -0.38266 -0.37937 -0.37847 -0.37261 -0.36887 -0.36223 -0.35534 -0.35053 -0.34647 -0.34527 -0.34285 -0.33640 -0.33240 -0.31130 -0.30934 -0.28703 -0.27816 -0.26864 -0.26347 -0.26185 -0.23455</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">1.6859 -0.4247 -7.5427</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.7405</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-239.6380 -220.7536 -218.9574</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">28.3556 25.0619 -4.7471</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-13.1883 5.6961 7.4922 28.3556 25.0619 -4.7471</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">289.5200 -118.5948 -7.1980 75.1295 -115.3284 -155.5750 72.1075 -19.5393 -27.3490 16.2811</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14961.1740 -6686.2644 -2533.1208 978.4314 729.3039 100.8431 -191.6890 150.1282 -8.7923 -3739.8579 -2948.9840 -1547.2073 -119.0066 256.6941 -2.3959</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="2.912334"
                                 y3="-2.114631"
                                 z3="2.748698">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a2"
                                 x3="3.121638"
                                 y3="-0.266451"
                                 z3="1.626866">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a3"
                                 x3="1.178834"
                                 y3="-0.842375"
                                 z3="2.407452">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a4"
                                 x3="2.773214"
                                 y3="-3.267849"
                                 z3="-1.299349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="F"
                                 id="a5"
                                 x3="3.908974"
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                           </atom>
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                           </atom>
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                                 x3="-1.230337"
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                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="1.09983"
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                           <atom elementType="H"
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="4.154506"
                                 y3="2.97188"
                                 z3="1.214172">
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.658928"
                                 y3="1.076755"
                                 z3="-3.339468">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="6.146358"
                                 y3="2.767242"
                                 z3="-0.270309">
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                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="5.896438"
                                 y3="1.822196"
                                 z3="-2.556472">
                              <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:2.9123,-2.1146,2.7487;3.1216,-.2665,1.6269;1.1788,-.8424,2.4075;2.7732,-3.2678,-1.2993;3.909,-1.5148,-.7117;4.0002,-3.3196,.4987;-3.3002,.4627,.4278;-4.0273,-.7688,2.1722;1.1684,-1.2868,-.2684;-.6302,-2.6212,.1258;1.7714,2.2108,.6661;-5.1536,2.9981,1.6845;-4.5558,-1.7112,-1.3517;-3.0678,-1.8886,-1.2753;-3.8884,-1.7938,.0306;-5.3793,-2.9291,-1.7299;-5.1582,-.4073,-1.8377;-2.1138,-.8393,-1.7;-3.7659,-.6811,.9891;-.8101,-.7613,-1.3845;-2.9841,1.5778,1.2987;-.1565,-1.6704,-.451;-1.8629,2.3406,.629;-4.1991,2.3765,1.5142;-.5537,1.9691,.9337;1.9626,-2.0949,.572;-2.1143,3.3063,-.3464;.5045,2.5755,.2629;-1.0434,3.9077,-1.0056;2.3109,-1.3122,1.8481;3.185,-2.543,-.2401;.2693,3.5523,-.7056;2.8181,2.1494,-.2426;2.6622,1.6106,-1.5182;4.0651,2.5676,.2127;3.7758,1.5013,-2.3483;5.1732,2.4451,-.6241;5.0332,1.9154,-1.9073;-2.6908,-2.8961,-1.4183;-4.0255,-2.7308,.5551;-4.9207,-3.8557,-1.3755;-5.4745,-2.9919,-2.8189;-6.3856,-2.8605,-1.3054;-5.2484,-.4323,-2.9283;-4.5759,.4708,-1.5648;-6.1626,-.2852,-1.4216;-2.4978,-.0647,-2.3565;-.2018,.0374,-1.7875;-2.6654,1.1942,2.2703;-.3437,1.2086,1.6764;1.4312,-2.996,.8869;-3.1315,3.5896,-.5915;-1.2303,4.6672,-1.7561;1.0998,4.0274,-1.2125;1.6896,1.2736,-1.8511;4.1545,2.9719,1.2142;3.6589,1.0768,-3.3395;6.1464,2.7672,-.2703;5.8964,1.8222,-2.5565;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1428402 0.0761740 0.0619908</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= 977 977 977 977 977 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= 1.09D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 9.74D-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= 978 978 978 978 978 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">6.63273861e-01 -1.67109089e-01 -2.96752482e+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">0.000201512 -0.000507977 0.000726250</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000079152 0.000212423 -0.000197199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000052585 0.000105762 -0.000091787</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000134054 -0.000412987 -0.000334450</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000356159 0.000146496 0.000147239</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000208168 0.000314433 -0.000228081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000005642 0.000178571 0.000185395</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000135624 0.000024555 -0.000310310</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000098888 -0.000234726 -0.000532438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000351664 -0.000808906 -0.000074496</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000180057 0.000734118 -0.000449187</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000109137 0.000061424 0.000198847</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000331994 -0.000284777 0.000141995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000205765 -0.000156326 -0.000079156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000406821 0.000038856 0.000033033</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000255698 0.000116972 -0.000079898</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000037478 0.000242344 -0.000045753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000058260 -0.000065248 0.000119102</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000211982 0.000527013 0.000512721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000609566 0.000034177 0.000119757</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000496863 -0.000226315 0.000633811</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098314 0.000914776 0.000980140</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000220486 -0.000393005 -0.000221924</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000131741 -0.000180182 -0.000729519</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000009223 -0.000327897 0.000363605</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000345857 -0.000094060 -0.000209232</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064334 0.000319210 -0.000202365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000921502 -0.000155143 0.000102124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000128277 -0.000123786 -0.000066853</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000140783 0.000022360 -0.000120007</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000069892 -0.000008001 -0.000090932</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128893 0.000128340 0.000079235</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000505379 -0.000353167 0.000170112</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000144632 0.000060752 0.000054414</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000197353 0.000032276 0.000281478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000228600 0.000196572 -0.000087287</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000101116 0.000154783 -0.000035478</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000111529 0.000010823 -0.000095567</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000087796 0.000086092 0.000055462</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000098345 -0.000050543 -0.000137775</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000020731 -0.000059442 0.000014688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000015681 0.000007259 -0.000128399</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000110405 -0.000042153 -0.000012293</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047600 0.000031903 -0.000179438</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000045046 -0.000091404 -0.000050952</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000053789 -0.000009733 0.000019365</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000075662 -0.000079117 -0.000056722</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000582494 0.000040913 -0.000072989</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000103715 0.000005231 0.000007284</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000109008 -0.000003233 0.000082595</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000003305 0.000305304 0.000131312</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000153478 -0.000031461 -0.000033143</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000047112 0.000097006 -0.000032126</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000036766 0.000068967 -0.000002712</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000529335 -0.000392002 -0.000172349</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000038006 -0.000112009 -0.000009886</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000007870 0.000003331 -0.000042782</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000106374 0.000001328 0.000001862</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000096208 -0.000020769 0.000051664</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.000980140</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.000261941</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">-2033.97705245483</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97705535820</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002903375</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97705536823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010024</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97705538855</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020323</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97705538966</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001116</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97705538987</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000203</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97705539016</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000288</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2033.97705539008</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000080</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">-2033.97705539</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">8</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">2.026557603634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.403958356466e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.345163959578e+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=  4246732800 LenX=  4244698174 LenY=  4243697174</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">PT970728.600S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-16T00:24:02.000</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">-0.060484 0.033284 -0.061638 -0.055134 -0.025765 -0.070602 0.274267 -0.290308 0.260023 -0.228738 0.011019 -0.307657 0.094482 0.091889 -0.308131 -0.274354 -0.621885 -0.024691 0.045031 0.182779 -0.555706 -0.807654 0.946298 -0.362974 0.538010 -1.191783 -0.727707 0.022735 -0.506896 0.441824 0.659934 -0.068623 -0.377259 0.147513 -0.026190 -0.356607 -0.334789 -0.031473 0.212280 0.204856 0.156847 0.166399 0.164657 0.167847 0.161171 0.169741 0.199035 0.194770 0.274410 0.169228 0.339049 0.169025 0.167225 0.190656 0.174626 0.161490 0.160539 0.165092 0.159018</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">-24.73695 -24.73509 -24.73501 -24.73478 -24.73395 -24.73307 -19.20118 -19.19017 -19.17183 -19.13940 -19.12968 -14.33554 -10.45636 -10.45547 -10.32987 -10.32322 -10.29670 -10.29094 -10.24990 -10.24144 -10.23383 -10.21235 -10.20776 -10.20757 -10.20170 -10.19998 -10.19212 -10.18826 -10.18744 -10.18626 -10.18534 -10.17973 -10.17940 -10.17804 -10.17654 -10.17370 -10.16185 -10.16130 -1.34637 -1.34129 -1.25743 -1.25552 -1.25368 -1.25259 -1.13893 -1.13088 -1.09031 -1.05662 -1.04277 -0.93564 -0.89790 -0.88193 -0.86115 -0.84880 -0.81691 -0.80766 -0.77680 -0.75626 -0.75100 -0.74201 -0.73876 -0.73298 -0.71431 -0.69550 -0.68472 -0.66137 -0.64967 -0.63514 -0.63335 -0.62910 -0.62783 -0.61836 -0.61625 -0.61095 -0.60645 -0.59745 -0.58572 -0.57031 -0.56084 -0.55346 -0.54229 -0.52303 -0.52010 -0.50502 -0.50399 -0.50194 -0.49923 -0.49625 -0.49499 -0.49324 -0.48742 -0.47999 -0.47919 -0.47762 -0.47437 -0.46662 -0.46471 -0.46057 -0.45666 -0.45282 -0.45049 -0.44761 -0.44553 -0.44135 -0.43873 -0.43498 -0.43225 -0.42881 -0.42757 -0.41933 -0.41699 -0.41429 -0.40850 -0.39906 -0.39783 -0.39637 -0.39161 -0.38675 -0.38307 -0.37925 -0.37811 -0.37349 -0.36855 -0.36240 -0.35451 -0.34927 -0.34582 -0.34516 -0.34350 -0.33596 -0.33186 -0.31166 -0.30819 -0.28601 -0.27825 -0.26949 -0.26450 -0.26194 -0.23287</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="819">-0.07696 -0.04452 -0.02809 -0.02007 -0.01780 -0.00883 -0.00217 0.00402 0.00630 0.00885 0.01216 0.01521 0.02208 0.02304 0.02608 0.03076 0.03379 0.03697 0.03867 0.04117 0.04411 0.04632 0.05006 0.05202 0.05406 0.05718 0.05970 0.06172 0.06643 0.06862 0.06896 0.07312 0.07772 0.07957 0.08094 0.08519 0.08719 0.08991 0.09510 0.09735 0.09798 0.10024 0.10498 0.10605 0.10710 0.11078 0.11323 0.11364 0.11562 0.11737 0.12037 0.12346 0.12393 0.12427 0.12730 0.12947 0.13181 0.13500 0.13664 0.13681 0.13912 0.14329 0.14430 0.14759 0.15204 0.15383 0.15690 0.15907 0.16077 0.16219 0.16371 0.16604 0.16825 0.16953 0.17200 0.17483 0.17813 0.17934 0.18034 0.18192 0.18462 0.18559 0.18915 0.18986 0.19208 0.19293 0.19380 0.19875 0.20031 0.20210 0.20286 0.20360 0.20520 0.20808 0.21104 0.21188 0.21367 0.21667 0.21749 0.21986 0.22026 0.22227 0.22380 0.22771 0.22869 0.23148 0.23183 0.23534 0.23649 0.23878 0.23980 0.24003 0.24396 0.24544 0.24566 0.24937 0.25088 0.25200 0.25568 0.25655 0.25813 0.25905 0.26166 0.26392 0.26442 0.26801 0.27142 0.27206 0.27381 0.27497 0.27800 0.27867 0.28113 0.28389 0.28550 0.28767 0.28819 0.29275 0.29570 0.29744 0.30046 0.30202 0.30750 0.30810 0.30975 0.31195 0.31315 0.31618 0.31830 0.31909 0.32296 0.32458 0.32614 0.33060 0.33491 0.33810 0.34111 0.34190 0.34386 0.34579 0.34799 0.35057 0.35565 0.35762 0.35809 0.35975 0.36329 0.36520 0.36614 0.36882 0.37316 0.37482 0.37966 0.38171 0.38344 0.38688 0.39074 0.39217 0.39349 0.39785 0.40083 0.40337 0.40633 0.40747 0.41054 0.41279 0.41419 0.41766 0.42269 0.42807 0.43467 0.43816 0.44125 0.44484 0.44771 0.45153 0.45537 0.45642 0.46233 0.47100 0.47512 0.47766 0.47888 0.48555 0.49187 0.49555 0.49724 0.49876 0.50162 0.50998 0.51055 0.51417 0.51581 0.52063 0.52702 0.53454 0.54029 0.54967 0.55318 0.55502 0.55612 0.56301 0.56906 0.57125 0.57389 0.57839 0.58341 0.58608 0.59200 0.59585 0.59865 0.60086 0.60732 0.60817 0.61382 0.61736 0.62429 0.62986 0.63147 0.63333 0.63936 0.64286 0.64673 0.64933 0.65530 0.65929 0.66139 0.66361 0.66946 0.67219 0.67398 0.67772 0.67971 0.68241 0.68523 0.69094 0.69541 0.69685 0.69903 0.70100 0.70879 0.71294 0.71423 0.71692 0.71864 0.72035 0.72329 0.72508 0.72925 0.73239 0.73580 0.73992 0.74149 0.74535 0.74559 0.74897 0.75253 0.75647 0.75876 0.76550 0.76848 0.76993 0.77729 0.78151 0.78683 0.78904 0.79013 0.79324 0.79806 0.80291 0.80589 0.80889 0.81977 0.82334 0.82649 0.83277 0.83977 0.84028 0.84485 0.84728 0.85127 0.85505 0.86209 0.86844 0.87363 0.87868 0.88171 0.88540 0.89142 0.90242 0.90835 0.91770 0.91884 0.92385 0.93060 0.93613 0.94328 0.95160 0.95388 0.96334 0.96772 0.97068 0.97631 0.98442 0.99005 0.99281 0.99650 1.00707 1.01716 1.02025 1.02837 1.03350 1.04262 1.04707 1.04890 1.05396 1.06152 1.07002 1.07505 1.07770 1.08148 1.08575 1.08971 1.09912 1.10316 1.10893 1.11276 1.11593 1.12267 1.13429 1.13957 1.14079 1.14769 1.15630 1.15934 1.16635 1.17324 1.17925 1.18685 1.19481 1.20429 1.20876 1.21524 1.22805 1.23243 1.23495 1.25105 1.25665 1.25763 1.27403 1.28370 1.29081 1.29679 1.31066 1.31285 1.31697 1.32167 1.32608 1.33669 1.34993 1.35001 1.35512 1.36557 1.37549 1.38334 1.39429 1.39559 1.40030 1.41069 1.41733 1.42806 1.43354 1.43622 1.44415 1.44821 1.45493 1.45743 1.46773 1.47000 1.47347 1.47809 1.48253 1.48498 1.48914 1.49165 1.49539 1.49632 1.50324 1.50661 1.51127 1.51456 1.51799 1.52480 1.52753 1.53211 1.53560 1.53718 1.53882 1.54475 1.54605 1.55377 1.56144 1.56293 1.56591 1.57475 1.57689 1.58026 1.58627 1.58731 1.59290 1.59503 1.60325 1.60813 1.61727 1.62041 1.62379 1.62675 1.63683 1.63795 1.64196 1.65067 1.65887 1.66145 1.66395 1.67018 1.67676 1.68019 1.68335 1.69130 1.69235 1.70054 1.71031 1.71197 1.71667 1.71856 1.72694 1.72998 1.73254 1.73507 1.74623 1.75014 1.75923 1.76240 1.76639 1.77314 1.77956 1.78645 1.79076 1.79532 1.80105 1.80632 1.81163 1.81822 1.82428 1.83229 1.83803 1.84227 1.85027 1.85620 1.86161 1.87444 1.88016 1.89019 1.89948 1.90545 1.90899 1.91469 1.92110 1.92640 1.93132 1.93502 1.93931 1.94330 1.94994 1.95511 1.96031 1.96723 1.96994 1.97511 1.97806 1.98774 1.99266 2.00048 2.00114 2.00655 2.01250 2.01934 2.02071 2.03573 2.04108 2.04725 2.05695 2.06447 2.06502 2.07309 2.07861 2.08830 2.09099 2.10393 2.10849 2.11336 2.11656 2.12250 2.12971 2.13305 2.13894 2.14944 2.15358 2.15611 2.16741 2.17262 2.18369 2.19043 2.20193 2.20741 2.21287 2.22935 2.23876 2.25217 2.25745 2.26082 2.27313 2.28920 2.29586 2.30714 2.33752 2.34112 2.34825 2.36516 2.39492 2.40454 2.41773 2.42739 2.43210 2.44199 2.44926 2.47218 2.48106 2.48486 2.49839 2.51621 2.51961 2.53126 2.53438 2.53903 2.55366 2.55535 2.56242 2.58169 2.59430 2.61129 2.62246 2.64248 2.64828 2.65411 2.66407 2.66958 2.67029 2.68734 2.70829 2.71247 2.71824 2.72628 2.73225 2.74361 2.74600 2.74954 2.75482 2.76123 2.76496 2.76827 2.77137 2.78173 2.78645 2.79676 2.80195 2.80624 2.81709 2.82006 2.82413 2.82855 2.83295 2.83380 2.83947 2.84722 2.84807 2.85520 2.85763 2.86684 2.86692 2.87598 2.87967 2.88644 2.89654 2.89748 2.90436 2.91228 2.92112 2.92468 2.93018 2.93862 2.94602 2.94949 2.95185 2.95729 2.96772 2.97569 2.98068 2.99133 2.99619 3.00321 3.01474 3.02520 3.03472 3.04561 3.05261 3.06067 3.06644 3.08372 3.10026 3.10159 3.11171 3.11730 3.12362 3.14013 3.15173 3.16089 3.17231 3.17446 3.19110 3.19485 3.20066 3.21221 3.21948 3.23715 3.25923 3.27271 3.27458 3.28528 3.32235 3.32720 3.34523 3.35207 3.36063 3.36465 3.39260 3.39845 3.42127 3.44920 3.46616 3.54155 3.54519 3.56370 3.56745 3.58182 3.58768 3.61000 3.62864 3.63698 3.64420 3.65608 3.65975 3.67562 3.69592 3.70005 3.70046 3.70250 3.72649 3.73176 3.73759 3.74054 3.74604 3.75080 3.75744 3.76000 3.76831 3.77314 3.78638 3.79733 3.80038 3.82702 3.84305 3.84535 3.85576 3.85698 3.87548 3.90830 3.91565 3.91702 3.94148 3.95728 4.00408 4.01090 4.01608 4.03650 4.03867 4.05202 4.06757 4.08842 4.09852 4.11007 4.11504 4.14023 4.15219 4.15870 4.16720 4.16881 4.18738 4.18890 4.19740 4.19861 4.20074 4.24074 4.26285 4.29639 4.32695 4.36682 4.56331 4.57692 4.61929 4.63013 4.67947 4.84779 4.85469 4.92404 4.94242 4.95643 4.97219 5.10239 5.12708 5.16399 5.16743 5.20407 5.23746 5.29013 5.43330 5.43645 5.48115 5.64615 5.67081 5.89073 5.89932 5.91312 6.32253 6.33162 6.34874 6.35902 6.37794 6.38401 6.39731 6.40772 6.42097 6.43034 6.45033 6.46421 6.48255 6.49938 6.75133 6.78011 6.78360 6.79630 23.50913 23.56384 23.63012 23.66247 23.74930 23.78521 23.79734 23.81655 23.87360 23.88676 23.89697 23.95820 23.96515 23.97168 23.97916 23.99822 24.00386 24.00891 24.07155 24.07888 24.09532 24.10498 24.18340 24.19857 24.23656 24.34496 35.87713 49.91553 49.93572 49.99338 50.01539 50.02160 66.74195 66.76171 66.77802 66.79178 66.81408 66.82302</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">-0.059367 0.035333 -0.061501 -0.055368 -0.024109 -0.067684 0.300458 -0.281244 0.274541 -0.211492 -0.000900 -0.300603 -0.026517 0.295654 -0.229296 -0.254757 -0.617678 -0.097486 0.001991 0.220927 -0.385205 -0.933442 0.762024 -0.492335 0.768379 -1.102163 -0.721280 -0.131791 -0.541625 0.413053 0.634917 -0.046630 -0.416518 0.158188 -0.023141 -0.374562 -0.304315 -0.025308 0.210783 0.203682 0.158588 0.168025 0.164738 0.166561 0.158875 0.170305 0.199146 0.186435 0.277278 0.172799 0.339931 0.170713 0.167640 0.187145 0.175392 0.160888 0.159875 0.164261 0.157793</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">5.43681445e-01 -2.12254482e-01 -3.07453666e+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">1.3819 -0.5395 -7.8147</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9543</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-238.6545 -220.8913 -219.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">25.4392 25.8831 -4.6006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.4723 5.2908 7.1815 25.4392 25.8831 -4.6006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">275.6932 -116.9352 -8.1614 63.6415 -117.2809 -150.6059 68.9015 -20.6502 -29.4930 16.9084</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14622.6565 -6471.3347 -2593.6100 890.8400 726.8105 60.8844 -199.7581 158.6449 -8.5983 -3700.2361 -2923.8024 -1536.0530 -105.2535 256.2131 -7.9478</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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                        x3="-4.025498"
                        y3="-2.730838"
                        z3="0.555051">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a41"
                        x3="-4.920696"
                        y3="-3.855652"
                        z3="-1.375464">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a42"
                        x3="-5.474518"
                        y3="-2.991858"
                        z3="-2.818858">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a43"
                        x3="-6.385612"
                        y3="-2.860526"
                        z3="-1.305373">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a44"
                        x3="-5.248395"
                        y3="-0.432285"
                        z3="-2.928349">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a45"
                        x3="-4.575904"
                        y3="0.47075"
                        z3="-1.56477">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a46"
                        x3="-6.162613"
                        y3="-0.285172"
                        z3="-1.421589">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-2.497812"
                        y3="-0.064664"
                        z3="-2.356507">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-0.201835"
                        y3="0.037356"
                        z3="-1.787473">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-2.665444"
                        y3="1.194236"
                        z3="2.270257">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-0.343697"
                        y3="1.208568"
                        z3="1.676445">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="1.431202"
                        y3="-2.995991"
                        z3="0.886869">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="-3.13148"
                        y3="3.589559"
                        z3="-0.591451">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-1.230337"
                        y3="4.667152"
                        z3="-1.756128">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="1.09983"
                        y3="4.027387"
                        z3="-1.21251">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="1.689593"
                        y3="1.273649"
                        z3="-1.851082">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="4.154506"
                        y3="2.97188"
                        z3="1.214172">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="3.658928"
                        y3="1.076755"
                        z3="-3.339468">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="6.146358"
                        y3="2.767242"
                        z3="-0.270309">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="5.896438"
                        y3="1.822196"
                        z3="-2.556472">
                     <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:2.9123,-2.1146,2.7487;3.1216,-.2665,1.6269;1.1788,-.8424,2.4075;2.7732,-3.2678,-1.2993;3.909,-1.5148,-.7117;4.0002,-3.3196,.4987;-3.3002,.4627,.4278;-4.0273,-.7688,2.1722;1.1684,-1.2868,-.2684;-.6302,-2.6212,.1258;1.7714,2.2108,.6661;-5.1536,2.9981,1.6845;-4.5558,-1.7112,-1.3517;-3.0678,-1.8886,-1.2753;-3.8884,-1.7938,.0306;-5.3793,-2.9291,-1.7299;-5.1582,-.4073,-1.8377;-2.1138,-.8393,-1.7;-3.7659,-.6811,.9891;-.8101,-.7613,-1.3845;-2.9841,1.5778,1.2987;-.1565,-1.6704,-.451;-1.8629,2.3406,.629;-4.1991,2.3765,1.5142;-.5537,1.9691,.9337;1.9626,-2.0949,.572;-2.1143,3.3063,-.3464;.5045,2.5755,.2629;-1.0434,3.9077,-1.0056;2.3109,-1.3122,1.8481;3.185,-2.543,-.2401;.2693,3.5523,-.7056;2.8181,2.1494,-.2426;2.6622,1.6106,-1.5182;4.0651,2.5676,.2127;3.7758,1.5013,-2.3483;5.1732,2.4451,-.6241;5.0332,1.9154,-1.9073;-2.6908,-2.8961,-1.4183;-4.0255,-2.7308,.5551;-4.9207,-3.8557,-1.3755;-5.4745,-2.9919,-2.8189;-6.3856,-2.8605,-1.3054;-5.2484,-.4323,-2.9283;-4.5759,.4708,-1.5648;-6.1626,-.2852,-1.4216;-2.4978,-.0647,-2.3565;-.2018,.0374,-1.7875;-2.6654,1.1942,2.2703;-.3437,1.2086,1.6764;1.4312,-2.996,.8869;-3.1315,3.5896,-.5915;-1.2303,4.6672,-1.7561;1.0998,4.0274,-1.2125;1.6896,1.2736,-1.8511;4.1545,2.9719,1.2142;3.6589,1.0768,-3.3395;6.1464,2.7672,-.2703;5.8964,1.8222,-2.5565;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization CONF109 octanol</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">1.3479 1.3416 1.3472 1.3479 1.343 1.3466 1.3566 1.4497 1.2147 1.3913 1.4106 1.2088 1.3787 1.3875 1.1518 1.5005 1.5372 1.5181 1.5162 1.5452 1.4803 1.0852 1.4738 1.0825 1.0929 1.0949 1.0944 1.0947 1.0884 1.094 1.3437 1.0856 1.4577 1.0817 1.5124 1.4699 1.0921 1.3946 1.3954 1.3919 1.0836 1.537 1.5345 1.0925 1.3938 1.084 1.3955 1.3927 1.084 1.0828 1.3934 1.3919 1.3932 1.0818 1.3939 1.0837 1.3954 1.0845 1.3953 1.0845 1.0841</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">118.3505 117.1568 120.8921 117.1128 120.796 114.6072 120.4619 113.2384 122.728 116.585 122.7682 110.6572 113.3533 125.4735 115.291 123.4953 115.0668 110.4197 111.8251 109.9328 110.6005 108.0884 108.2521 108.025 109.4189 113.6296 109.8088 108.1957 107.8098 107.8025 126.8069 116.8311 116.3405 122.5227 113.3284 124.135 123.3089 120.0676 116.5432 106.4785 109.0091 109.1414 113.8061 110.7807 107.5512 121.8301 109.8213 128.3438 117.6985 121.6683 120.4121 119.4918 121.243 119.262 109.2988 107.49 111.7366 114.0551 106.9121 107.4057 119.3877 120.5233 120.089 116.257 122.8868 120.7535 120.8143 119.8156 119.3685 107.733 107.7686 110.6526 107.7249 113.3861 109.3827 107.4841 107.8167 109.2415 107.9278 113.0585 111.1184 119.136 120.1845 120.6791 122.157 116.6361 121.0572 119.1017 120.1806 120.7146 119.3014 119.2296 121.466 120.572 119.2849 120.1375 120.3801 119.4349 120.1849 119.585 120.1841 120.2304</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">17 17</array>
                        <array dataType="xsd:integer" dictRef="g:atom5" size="2">-1 -2</array>
                        <scalar dataType="xsd:double" dictRef="g:lll">179.8933</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">180.2354</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">6.0311 -172.6644 149.6528 -87.1778 30.0283 3.0395 -177.6958 -111.9779 123.7476 6.149 146.6305 -37.0327 -41.8107 142.5954 143.2984 -4.7543 -1.9067 -149.9595 -140.4849 3.6636 0.1239 144.2724 31.7943 -88.2719 152.5224 -36.9798 -157.0461 83.7482 179.5551 59.4888 -59.7169 87.1359 -33.9038 -154.7205 159.5908 38.551 -82.2656 -59.3062 179.6541 58.8374 -2.091 -142.5711 136.1956 -4.2846 162.7928 -18.9629 89.0656 -92.6901 -48.2326 130.0117 -48.2298 133.0991 24.1326 -154.5385 166.1763 -12.4948 -5.6911 177.6853 176.0572 -0.5665 -176.3366 2.8669 0.3972 179.6007 -89.9483 84.6682 149.9352 -35.4483 28.606 -156.7775 175.0999 -4.2405 0.4127 -178.9277 -175.1228 4.9362 -0.6503 179.4086 176.6446 0.224 -4.0019 179.5776 171.6256 -67.2007 53.0489 -68.0411 53.1325 173.3821 50.5214 171.695 -68.0553 -61.3934 58.2389 179.7758 177.2658 -63.1019 58.4349 58.9849 178.6172 -59.8459 0.2567 -179.2733 -179.802 0.6681 -176.7873 3.0145 -0.6104 179.1914 0.3676 -179.4332 179.8996 0.0988 -175.8744 3.4962 -0.4723 178.8983 175.7105 -3.6663 0.0648 -179.3121 0.4859 179.6286 -178.8811 0.2615 0.335 -179.8039 179.6974 -0.4414 -0.0951 179.6488 -179.2304 0.5135 -0.3202 179.9361 179.8197 0.0759</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">0.00118 0.00147 0.00167 0.00183 0.00254 0.00384 0.00459 0.00529 0.00546 0.01288 0.01505 0.01639 0.01669 0.01720 0.01740 0.01802 0.01816 0.01862 0.01938 0.01991 0.02079 0.02148 0.02227 0.02234 0.02301 0.02353 0.02411 0.02473 0.02525 0.02692 0.02773 0.02900 0.02952 0.02996 0.03126 0.03217 0.03335 0.04208 0.04321 0.04466 0.04518 0.04563 0.04663 0.05203 0.05534 0.05881 0.05967 0.06130 0.06555 0.07037 0.07116 0.07370 0.07923 0.08422 0.08787 0.08948 0.09834 0.09946 0.10185 0.10521 0.10658 0.11003 0.11059 0.11127 0.11451 0.11552 0.11931 0.12008 0.12114 0.12122 0.12214 0.12408 0.12449 0.12515 0.12591 0.13991 0.14328 0.14867 0.15054 0.15796 0.16168 0.16615 0.16821 0.16919 0.17198 0.17410 0.18096 0.18367 0.18858 0.19222 0.19360 0.19712 0.19770 0.20040 0.21504 0.21867 0.22081 0.22228 0.22652 0.22919 0.23055 0.24102 0.24379 0.24757 0.25194 0.25334 0.25558 0.25973 0.26626 0.27718 0.29148 0.29468 0.29795 0.30068 0.30463 0.31776 0.32196 0.32380 0.32712 0.32801 0.32915 0.33011 0.33302 0.33338 0.33623 0.33675 0.33851 0.34021 0.34128 0.34189 0.34914 0.35107 0.35459 0.35465 0.35537 0.35656 0.35706 0.35755 0.35771 0.35801 0.35942 0.35956 0.36025 0.36096 0.36217 0.36278 0.36432 0.38566 0.40000 0.40914 0.41068 0.41257 0.42753 0.43277 0.43724 0.46253 0.46465 0.46630 0.46750 0.48120 0.48698 0.50992 0.51424 0.51979 0.52411 0.60759 0.80998 0.82766 1.01562 1.25466 2.77895</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 79.45 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">0.00059536 0.00000025</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000007 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 0.002764 0.000595</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">-1.509841e-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">4633.9556412471</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">-0.0771633431</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">0.1428402 0.0761740 0.0619908</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= 1.09D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 9.74D-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= 978 978 978 978 978 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">-2033.97705539020</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2033.97705539</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">2.026557603504e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.403958356439e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.345163959443e+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=  4246732800 LenX=  4244698174 LenY=  4243697174</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= 9.8629, EpsInf= 2.0435)</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">18360 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= 4246732800 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= 710000000 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= 4.15D+02 7.80D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 96 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">177 vectors produced by pass 1 Test12= 1.14D-13 1.00D-09 XBig12= 7.34D+01 1.03D+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= 1.86D+00 7.26D-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= 1.09D-02 7.64D-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= 3.14D-05 3.08D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">168 vectors produced by pass 5 Test12= 1.14D-13 1.00D-09 XBig12= 5.82D-08 1.03D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">65 vectors produced by pass 6 Test12= 1.14D-13 1.00D-09 XBig12= 1.02D-10 7.22D-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= 1.51D-13 2.60D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">1 vectors produced by pass 8 Test12= 1.14D-13 1.00D-09 XBig12= 2.25D-16 1.40D-09.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 7.11D-15</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1122 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 441.41 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">550.079 7.625 376.928 -11.128 -10.824 397.234</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">578.484 3.087 414.696 -9.218 -22.923 468.504</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">PT533045.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-16T06:36:14.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73695 -24.73509 -24.73501 -24.73478 -24.73395 -24.73307 -19.20118 -19.19017 -19.17183 -19.13940 -19.12968 -14.33554 -10.45636 -10.45547 -10.32987 -10.32322 -10.29670 -10.29094 -10.24990 -10.24144 -10.23383 -10.21235 -10.20776 -10.20757 -10.20170 -10.19998 -10.19212 -10.18826 -10.18744 -10.18626 -10.18534 -10.17973 -10.17940 -10.17804 -10.17654 -10.17370 -10.16185 -10.16130 -1.34637 -1.34129 -1.25743 -1.25552 -1.25368 -1.25259 -1.13893 -1.13088 -1.09031 -1.05662 -1.04277 -0.93564 -0.89790 -0.88193 -0.86115 -0.84880 -0.81691 -0.80766 -0.77680 -0.75626 -0.75100 -0.74201 -0.73876 -0.73298 -0.71431 -0.69550 -0.68472 -0.66137 -0.64967 -0.63514 -0.63335 -0.62910 -0.62783 -0.61836 -0.61625 -0.61095 -0.60645 -0.59745 -0.58572 -0.57031 -0.56084 -0.55346 -0.54229 -0.52303 -0.52010 -0.50502 -0.50399 -0.50194 -0.49923 -0.49625 -0.49499 -0.49324 -0.48742 -0.47999 -0.47919 -0.47762 -0.47437 -0.46662 -0.46471 -0.46057 -0.45666 -0.45282 -0.45049 -0.44761 -0.44553 -0.44135 -0.43873 -0.43498 -0.43225 -0.42881 -0.42757 -0.41933 -0.41699 -0.41429 -0.40850 -0.39906 -0.39783 -0.39637 -0.39161 -0.38675 -0.38307 -0.37925 -0.37811 -0.37349 -0.36855 -0.36240 -0.35451 -0.34927 -0.34582 -0.34516 -0.34350 -0.33596 -0.33186 -0.31166 -0.30819 -0.28601 -0.27825 -0.26949 -0.26450 -0.26194 -0.23287</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="819">-0.07696 -0.04452 -0.02809 -0.02007 -0.01780 -0.00883 -0.00217 0.00402 0.00630 0.00885 0.01216 0.01521 0.02208 0.02304 0.02608 0.03076 0.03379 0.03697 0.03867 0.04117 0.04411 0.04632 0.05006 0.05202 0.05406 0.05718 0.05970 0.06172 0.06643 0.06862 0.06896 0.07312 0.07772 0.07957 0.08094 0.08519 0.08719 0.08991 0.09510 0.09735 0.09798 0.10024 0.10498 0.10605 0.10710 0.11078 0.11323 0.11364 0.11562 0.11737 0.12037 0.12346 0.12393 0.12427 0.12730 0.12947 0.13181 0.13500 0.13664 0.13681 0.13912 0.14329 0.14430 0.14759 0.15204 0.15383 0.15690 0.15907 0.16077 0.16219 0.16371 0.16604 0.16825 0.16953 0.17200 0.17483 0.17813 0.17934 0.18034 0.18192 0.18462 0.18559 0.18915 0.18986 0.19208 0.19293 0.19380 0.19875 0.20031 0.20210 0.20286 0.20360 0.20520 0.20808 0.21104 0.21188 0.21367 0.21667 0.21749 0.21986 0.22026 0.22227 0.22380 0.22771 0.22869 0.23148 0.23183 0.23534 0.23649 0.23878 0.23980 0.24003 0.24396 0.24544 0.24566 0.24937 0.25088 0.25200 0.25568 0.25655 0.25813 0.25905 0.26166 0.26392 0.26442 0.26801 0.27142 0.27206 0.27381 0.27497 0.27800 0.27867 0.28113 0.28389 0.28550 0.28767 0.28819 0.29275 0.29570 0.29744 0.30046 0.30202 0.30750 0.30810 0.30975 0.31195 0.31315 0.31618 0.31830 0.31909 0.32296 0.32458 0.32614 0.33060 0.33491 0.33810 0.34111 0.34190 0.34386 0.34579 0.34799 0.35057 0.35565 0.35762 0.35809 0.35975 0.36329 0.36520 0.36614 0.36882 0.37316 0.37482 0.37966 0.38171 0.38344 0.38688 0.39074 0.39217 0.39349 0.39785 0.40083 0.40337 0.40633 0.40747 0.41054 0.41279 0.41419 0.41766 0.42269 0.42807 0.43467 0.43816 0.44125 0.44484 0.44771 0.45153 0.45537 0.45642 0.46233 0.47100 0.47512 0.47766 0.47888 0.48555 0.49187 0.49555 0.49724 0.49876 0.50162 0.50998 0.51055 0.51417 0.51581 0.52063 0.52702 0.53454 0.54029 0.54967 0.55318 0.55502 0.55612 0.56301 0.56906 0.57125 0.57389 0.57839 0.58341 0.58608 0.59200 0.59585 0.59865 0.60086 0.60732 0.60817 0.61382 0.61736 0.62429 0.62986 0.63147 0.63333 0.63936 0.64286 0.64673 0.64933 0.65530 0.65929 0.66139 0.66361 0.66946 0.67219 0.67398 0.67772 0.67971 0.68241 0.68523 0.69094 0.69541 0.69685 0.69903 0.70100 0.70879 0.71294 0.71423 0.71692 0.71864 0.72035 0.72329 0.72508 0.72925 0.73239 0.73580 0.73992 0.74149 0.74535 0.74559 0.74897 0.75253 0.75647 0.75876 0.76550 0.76848 0.76993 0.77729 0.78151 0.78683 0.78904 0.79013 0.79324 0.79806 0.80291 0.80589 0.80889 0.81977 0.82334 0.82649 0.83277 0.83977 0.84028 0.84485 0.84728 0.85127 0.85505 0.86209 0.86844 0.87363 0.87868 0.88171 0.88540 0.89142 0.90242 0.90835 0.91770 0.91884 0.92385 0.93060 0.93613 0.94328 0.95160 0.95388 0.96334 0.96772 0.97068 0.97631 0.98442 0.99005 0.99281 0.99650 1.00707 1.01716 1.02025 1.02837 1.03350 1.04262 1.04707 1.04890 1.05396 1.06152 1.07002 1.07505 1.07770 1.08148 1.08575 1.08971 1.09912 1.10316 1.10893 1.11276 1.11593 1.12267 1.13429 1.13957 1.14079 1.14769 1.15630 1.15934 1.16635 1.17324 1.17925 1.18685 1.19481 1.20429 1.20876 1.21524 1.22805 1.23243 1.23495 1.25105 1.25665 1.25763 1.27403 1.28370 1.29081 1.29679 1.31066 1.31285 1.31697 1.32167 1.32608 1.33669 1.34993 1.35001 1.35512 1.36557 1.37549 1.38334 1.39429 1.39559 1.40030 1.41069 1.41733 1.42806 1.43354 1.43622 1.44415 1.44821 1.45493 1.45743 1.46773 1.47000 1.47347 1.47809 1.48253 1.48498 1.48914 1.49165 1.49539 1.49632 1.50324 1.50661 1.51127 1.51456 1.51799 1.52480 1.52753 1.53211 1.53560 1.53718 1.53882 1.54475 1.54605 1.55377 1.56144 1.56293 1.56591 1.57475 1.57689 1.58026 1.58627 1.58731 1.59290 1.59503 1.60325 1.60813 1.61727 1.62041 1.62379 1.62675 1.63683 1.63795 1.64196 1.65067 1.65887 1.66145 1.66395 1.67018 1.67676 1.68019 1.68335 1.69130 1.69235 1.70054 1.71031 1.71197 1.71667 1.71856 1.72694 1.72998 1.73254 1.73507 1.74623 1.75014 1.75923 1.76240 1.76639 1.77314 1.77956 1.78645 1.79076 1.79532 1.80105 1.80632 1.81163 1.81822 1.82428 1.83229 1.83803 1.84227 1.85027 1.85620 1.86161 1.87444 1.88016 1.89019 1.89948 1.90545 1.90899 1.91469 1.92110 1.92640 1.93132 1.93502 1.93931 1.94330 1.94994 1.95511 1.96031 1.96723 1.96994 1.97511 1.97806 1.98774 1.99266 2.00048 2.00114 2.00655 2.01250 2.01934 2.02071 2.03573 2.04108 2.04725 2.05695 2.06447 2.06502 2.07309 2.07861 2.08830 2.09099 2.10393 2.10849 2.11336 2.11656 2.12250 2.12971 2.13305 2.13894 2.14944 2.15358 2.15611 2.16741 2.17262 2.18369 2.19043 2.20193 2.20741 2.21287 2.22935 2.23876 2.25217 2.25745 2.26082 2.27313 2.28920 2.29586 2.30714 2.33752 2.34112 2.34825 2.36516 2.39492 2.40454 2.41773 2.42739 2.43210 2.44199 2.44926 2.47218 2.48106 2.48486 2.49839 2.51621 2.51961 2.53126 2.53438 2.53903 2.55366 2.55535 2.56242 2.58169 2.59430 2.61129 2.62246 2.64248 2.64828 2.65411 2.66407 2.66958 2.67029 2.68734 2.70829 2.71247 2.71824 2.72629 2.73225 2.74361 2.74600 2.74954 2.75482 2.76123 2.76496 2.76827 2.77137 2.78173 2.78645 2.79676 2.80195 2.80624 2.81709 2.82006 2.82413 2.82855 2.83295 2.83380 2.83947 2.84722 2.84807 2.85520 2.85763 2.86684 2.86692 2.87598 2.87967 2.88644 2.89654 2.89748 2.90436 2.91228 2.92112 2.92468 2.93018 2.93862 2.94602 2.94949 2.95185 2.95729 2.96772 2.97569 2.98068 2.99133 2.99619 3.00321 3.01474 3.02520 3.03472 3.04561 3.05261 3.06067 3.06644 3.08372 3.10026 3.10159 3.11171 3.11730 3.12362 3.14013 3.15173 3.16089 3.17231 3.17446 3.19110 3.19485 3.20066 3.21221 3.21948 3.23715 3.25923 3.27271 3.27458 3.28528 3.32235 3.32720 3.34523 3.35207 3.36063 3.36465 3.39260 3.39845 3.42127 3.44920 3.46616 3.54155 3.54519 3.56370 3.56745 3.58182 3.58768 3.61000 3.62864 3.63698 3.64420 3.65608 3.65975 3.67562 3.69592 3.70005 3.70046 3.70250 3.72649 3.73176 3.73759 3.74054 3.74604 3.75080 3.75744 3.76000 3.76831 3.77314 3.78638 3.79733 3.80038 3.82702 3.84305 3.84535 3.85576 3.85698 3.87548 3.90830 3.91565 3.91702 3.94148 3.95728 4.00408 4.01090 4.01608 4.03650 4.03867 4.05202 4.06757 4.08842 4.09852 4.11007 4.11504 4.14023 4.15219 4.15870 4.16720 4.16881 4.18738 4.18890 4.19740 4.19861 4.20074 4.24074 4.26285 4.29639 4.32695 4.36682 4.56331 4.57692 4.61929 4.63013 4.67947 4.84779 4.85469 4.92404 4.94242 4.95643 4.97219 5.10239 5.12708 5.16399 5.16743 5.20407 5.23746 5.29013 5.43330 5.43645 5.48115 5.64615 5.67081 5.89073 5.89932 5.91312 6.32253 6.33162 6.34874 6.35902 6.37794 6.38401 6.39731 6.40772 6.42097 6.43034 6.45033 6.46421 6.48255 6.49938 6.75133 6.78011 6.78360 6.79630 23.50913 23.56384 23.63012 23.66247 23.74930 23.78521 23.79734 23.81655 23.87360 23.88676 23.89697 23.95820 23.96515 23.97168 23.97916 23.99822 24.00386 24.00891 24.07155 24.07888 24.09532 24.10498 24.18340 24.19857 24.23656 24.34496 35.87713 49.91553 49.93572 49.99338 50.01539 50.02160 66.74195 66.76171 66.77802 66.79178 66.81408 66.82302</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">-0.059367 0.035333 -0.061501 -0.055368 -0.024109 -0.067684 0.300458 -0.281244 0.274540 -0.211492 -0.000900 -0.300604 -0.026517 0.295654 -0.229296 -0.254757 -0.617678 -0.097486 0.001991 0.220927 -0.385205 -0.933442 0.762024 -0.492334 0.768379 -1.102163 -0.721280 -0.131791 -0.541625 0.413053 0.634917 -0.046630 -0.416518 0.158188 -0.023141 -0.374562 -0.304315 -0.025308 0.210783 0.203682 0.158588 0.168025 0.164738 0.166561 0.158875 0.170305 0.199146 0.186435 0.277278 0.172799 0.339931 0.170713 0.167640 0.187145 0.175392 0.160888 0.159875 0.164261 0.157793</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">-0.059367 0.035333 -0.061501 -0.055368 -0.024109 -0.067684 0.300458 -0.281244 0.274540 -0.211492 -0.000900 -0.300604 -0.026517 0.506437 -0.025614 0.236594 -0.121938 0.101660 0.001991 0.407361 -0.107927 -0.933442 0.762024 -0.492334 0.941178 -0.762232 -0.550567 -0.131791 -0.373985 0.413053 0.634917 0.140515 -0.416518 0.333580 0.137747 -0.214687 -0.140054 0.132485</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">5.43681504e-01 -2.12255394e-01 -3.07453657e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">5.50079174e+02 7.62516807e+00 3.76927560e+02 -1.11284768e+01 -1.08240810e+01 3.97233884e+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">-0.0005 -0.0004 0.0009 2.4240 8.5743 10.5145 17.2833 23.1776 25.9654</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">17.2372 23.0755 25.4239 29.6051 32.1193 35.8824 42.1520 48.0947 56.4355 59.0837 61.0023 65.8247 71.7966 81.1110 82.9846 107.4660 122.4096 124.2379 143.3507 150.7948 173.7299 182.7982 195.3600 214.2571 222.8552 233.5423 242.0200 253.5176 257.7661 265.8784 269.0225 286.5286 292.2364 295.0959 319.7205 328.8358 346.0417 353.9690 381.4388 392.4458 405.4622 419.5453 425.0637 447.9812 454.4145 467.1696 482.9165 498.0877 513.7300 519.3557 529.0032 540.9270 552.7511 570.7833 583.4535 591.6530 627.5811 633.1375 645.8432 648.9986 674.4871 676.3714 697.6059 704.4486 705.7058 708.8640 737.5386 760.7124 781.7044 791.7800 793.8581 805.2701 822.9730 832.9141 841.0942 844.6474 873.3306 888.2577 894.6802 896.9415 918.2251 921.7490 926.2419 939.6792 961.9352 969.5274 980.9232 987.3843 999.1400 1001.8768 1002.7027 1012.1861 1013.7519 1015.9492 1022.1178 1022.9887 1043.8324 1052.8811 1063.5763 1080.9553 1096.5664 1100.7961 1106.7160 1116.8863 1120.9043 1138.2822 1141.4331 1145.7090 1163.8912 1167.7861 1176.6862 1189.4537 1196.8749 1213.1076 1219.8983 1243.3184 1263.6354 1267.2753 1275.1524 1283.3300 1302.6710 1323.0342 1329.3314 1339.0423 1348.3215 1350.1258 1354.7159 1369.8050 1378.0183 1389.0486 1407.9423 1415.9896 1430.7681 1458.8153 1474.3550 1475.4538 1482.4875 1484.1680 1499.9536 1506.2006 1513.1317 1516.8216 1620.3889 1629.2696 1631.2952 1647.4462 1660.6239 1714.5058 1750.2101 2356.8912 3019.0810 3029.5600 3079.0944 3082.5087 3093.4702 3096.6109 3096.9431 3138.8559 3142.4294 3164.6448 3166.7984 3175.0973 3176.2954 3182.6802 3186.7916 3189.9668 3192.5497 3194.6472 3202.6823 3209.5171 3229.2811</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="171">8.1037 6.1652 7.6656 7.8197 12.4062 9.1109 8.3934 9.9317 11.9263 6.4631 11.1950 6.0780 7.9099 6.1727 5.2288 5.3053 4.9936 5.6651 4.4830 8.1162 4.5579 2.3038 5.6623 1.6843 3.9336 4.9697 4.5973 2.8373 4.5975 3.8547 4.4365 5.1481 11.4896 4.9181 5.2673 16.9228 7.3796 6.3286 2.8579 4.3837 5.9368 4.5893 3.0014 4.8784 4.5940 3.5822 4.8730 3.2743 9.0346 4.2528 17.6234 14.3743 7.4494 6.3788 7.9544 5.1820 6.1491 6.5458 4.4267 4.7380 6.3070 10.2874 3.5537 5.6962 2.1476 2.2734 6.7874 2.4891 3.2792 4.2610 3.1477 2.1257 4.0208 3.4596 2.5037 1.3286 4.1073 3.2460 2.7241 2.8880 2.2433 2.1472 1.5940 3.2228 2.8844 2.3233 1.4129 1.3555 1.4238 3.0049 1.2898 1.6262 5.1509 5.9966 1.6692 2.5677 2.0574 1.9763 6.2157 1.3528 6.7688 1.5130 10.9944 5.8570 1.6323 1.8711 1.9918 8.4252 4.3750 2.1479 1.1097 1.1803 1.1550 2.4712 3.3432 4.1379 3.6578 1.7936 4.0661 1.4255 2.7389 2.5098 1.9115 1.4035 1.7429 1.9802 1.7689 1.4135 1.5438 1.7880 1.6948 1.3822 1.2804 1.6812 2.5765 1.0427 1.0558 2.4423 1.1097 1.1402 2.3036 2.3343 5.7466 6.2127 5.8235 6.2321 7.1445 11.4171 11.1773 12.6827 1.0358 1.0410 1.1023 1.1015 1.0835 1.1023 1.0848 1.0961 1.0871 1.0878 1.0865 1.0902 1.0881 1.0891 1.0938 1.0932 1.0926 1.0971 1.0952 1.0934 1.0897</array>
                        <array dataType="xsd:double" dictRef="cc:forceconst" size="171">0.0014 0.0019 0.0029 0.0040 0.0075 0.0069 0.0088 0.0135 0.0224 0.0133 0.0245 0.0155 0.0240 0.0239 0.0212 0.0361 0.0441 0.0515 0.0543 0.1087 0.0811 0.0454 0.1273 0.0456 0.1151 0.1597 0.1587 0.1074 0.1800 0.1605 0.1892 0.2490 0.5781 0.2523 0.3172 1.0782 0.5206 0.4672 0.2450 0.3978 0.5751 0.4759 0.3195 0.5768 0.5589 0.4606 0.6696 0.4786 1.4048 0.6759 2.9057 2.4781 1.3410 1.2244 1.5954 1.0688 1.4269 1.5460 1.0879 1.1758 1.6905 2.7729 1.0189 1.6655 0.6302 0.6731 2.1753 0.8486 1.1806 1.5739 1.1688 0.8121 1.6045 1.4141 1.0436 0.5585 1.8457 1.5090 1.2847 1.3689 1.1144 1.0748 0.8057 1.6766 1.5725 1.2867 0.8010 0.7786 0.8374 1.7771 0.7640 0.9816 3.1189 3.6467 1.0275 1.5832 1.3208 1.2908 4.1426 0.9313 4.7955 1.0802 7.9340 4.3047 1.2083 1.4284 1.5290 6.5160 3.4918 1.7258 0.9052 0.9839 0.9749 2.1427 2.9313 3.7687 3.4413 1.6972 3.8954 1.3832 2.7384 2.5884 1.9902 1.4827 1.8669 2.1267 1.9128 1.5627 1.7272 2.0326 1.9794 1.6328 1.5443 2.1080 3.2997 1.3374 1.3672 3.1697 1.4709 1.5240 3.1075 3.1643 8.8899 9.7167 9.1307 9.9657 11.6083 19.7735 20.1728 41.5088 5.5626 5.6292 6.1575 6.1664 6.1092 6.2274 6.1303 6.3629 6.3247 6.4188 6.4201 6.4752 6.4680 6.4997 6.5451 6.5544 6.5613 6.5967 6.6187 6.6361 6.6951</array>
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                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
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                             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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                     <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">1000</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">139</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">139</scalar>
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                     <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">-0.0771633431</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">0.1428402 0.0761740 0.0619908</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= 1.09D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 9.74D-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= 978 978 978 978 978 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">-2033.97705539045</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2033.97705539</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">2.026557603780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.403958356532e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.345163960095e+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=  4246732800 LenX=  4244698174 LenY=  4243697174</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">PT3083.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-16T06:38:31.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73695 -24.73509 -24.73501 -24.73478 -24.73395 -24.73307 -19.20118 -19.19017 -19.17183 -19.13940 -19.12968 -14.33554 -10.45636 -10.45547 -10.32987 -10.32322 -10.29670 -10.29094 -10.24990 -10.24144 -10.23383 -10.21235 -10.20776 -10.20757 -10.20170 -10.19998 -10.19212 -10.18826 -10.18744 -10.18626 -10.18534 -10.17973 -10.17940 -10.17804 -10.17654 -10.17370 -10.16185 -10.16130 -1.34637 -1.34129 -1.25743 -1.25552 -1.25368 -1.25259 -1.13893 -1.13088 -1.09031 -1.05662 -1.04277 -0.93564 -0.89790 -0.88193 -0.86115 -0.84880 -0.81691 -0.80766 -0.77680 -0.75626 -0.75100 -0.74201 -0.73876 -0.73298 -0.71431 -0.69550 -0.68472 -0.66137 -0.64967 -0.63514 -0.63335 -0.62910 -0.62783 -0.61836 -0.61625 -0.61095 -0.60645 -0.59745 -0.58572 -0.57031 -0.56084 -0.55346 -0.54229 -0.52303 -0.52010 -0.50502 -0.50399 -0.50194 -0.49923 -0.49625 -0.49499 -0.49324 -0.48742 -0.47999 -0.47919 -0.47762 -0.47437 -0.46662 -0.46471 -0.46057 -0.45666 -0.45282 -0.45049 -0.44761 -0.44553 -0.44135 -0.43873 -0.43498 -0.43225 -0.42881 -0.42757 -0.41933 -0.41699 -0.41429 -0.40850 -0.39906 -0.39783 -0.39637 -0.39161 -0.38675 -0.38307 -0.37925 -0.37811 -0.37349 -0.36855 -0.36240 -0.35451 -0.34927 -0.34582 -0.34516 -0.34350 -0.33596 -0.33186 -0.31166 -0.30819 -0.28601 -0.27825 -0.26949 -0.26450 -0.26194 -0.23287</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="819">-0.07696 -0.04452 -0.02809 -0.02007 -0.01780 -0.00883 -0.00217 0.00402 0.00630 0.00885 0.01216 0.01521 0.02208 0.02304 0.02608 0.03076 0.03379 0.03697 0.03867 0.04117 0.04411 0.04632 0.05006 0.05202 0.05406 0.05718 0.05970 0.06172 0.06643 0.06862 0.06896 0.07312 0.07772 0.07957 0.08094 0.08519 0.08719 0.08991 0.09510 0.09735 0.09798 0.10024 0.10498 0.10605 0.10710 0.11078 0.11323 0.11364 0.11562 0.11737 0.12037 0.12346 0.12393 0.12427 0.12730 0.12947 0.13181 0.13500 0.13664 0.13681 0.13912 0.14329 0.14430 0.14759 0.15204 0.15383 0.15690 0.15907 0.16077 0.16219 0.16371 0.16604 0.16825 0.16953 0.17200 0.17483 0.17813 0.17934 0.18034 0.18192 0.18462 0.18559 0.18915 0.18986 0.19208 0.19293 0.19380 0.19875 0.20031 0.20210 0.20286 0.20360 0.20520 0.20808 0.21104 0.21188 0.21367 0.21667 0.21749 0.21986 0.22026 0.22227 0.22380 0.22771 0.22869 0.23148 0.23183 0.23534 0.23649 0.23878 0.23980 0.24003 0.24396 0.24544 0.24566 0.24937 0.25088 0.25200 0.25568 0.25655 0.25813 0.25905 0.26166 0.26392 0.26442 0.26801 0.27142 0.27206 0.27381 0.27497 0.27800 0.27867 0.28113 0.28389 0.28550 0.28767 0.28819 0.29275 0.29570 0.29744 0.30046 0.30202 0.30750 0.30810 0.30975 0.31195 0.31315 0.31618 0.31830 0.31909 0.32296 0.32458 0.32614 0.33060 0.33491 0.33810 0.34111 0.34190 0.34386 0.34579 0.34799 0.35057 0.35565 0.35762 0.35809 0.35975 0.36329 0.36520 0.36614 0.36882 0.37316 0.37482 0.37966 0.38171 0.38344 0.38688 0.39074 0.39217 0.39349 0.39785 0.40083 0.40337 0.40633 0.40747 0.41054 0.41279 0.41419 0.41766 0.42269 0.42807 0.43467 0.43816 0.44125 0.44484 0.44771 0.45153 0.45537 0.45642 0.46233 0.47100 0.47512 0.47766 0.47888 0.48555 0.49187 0.49555 0.49724 0.49876 0.50162 0.50998 0.51055 0.51417 0.51581 0.52063 0.52702 0.53454 0.54029 0.54967 0.55318 0.55502 0.55612 0.56301 0.56906 0.57125 0.57389 0.57839 0.58341 0.58608 0.59200 0.59585 0.59865 0.60086 0.60732 0.60817 0.61382 0.61736 0.62429 0.62986 0.63147 0.63333 0.63936 0.64286 0.64673 0.64933 0.65530 0.65929 0.66139 0.66361 0.66946 0.67219 0.67398 0.67772 0.67971 0.68241 0.68523 0.69094 0.69541 0.69685 0.69903 0.70100 0.70879 0.71294 0.71423 0.71692 0.71864 0.72035 0.72329 0.72508 0.72925 0.73239 0.73580 0.73992 0.74149 0.74535 0.74559 0.74897 0.75253 0.75647 0.75876 0.76550 0.76848 0.76993 0.77729 0.78151 0.78683 0.78904 0.79013 0.79324 0.79806 0.80291 0.80589 0.80889 0.81977 0.82334 0.82649 0.83277 0.83977 0.84028 0.84485 0.84728 0.85127 0.85505 0.86209 0.86844 0.87363 0.87868 0.88171 0.88540 0.89142 0.90242 0.90835 0.91770 0.91884 0.92385 0.93060 0.93613 0.94328 0.95160 0.95388 0.96334 0.96772 0.97068 0.97631 0.98442 0.99005 0.99281 0.99650 1.00707 1.01716 1.02025 1.02837 1.03350 1.04262 1.04707 1.04890 1.05396 1.06152 1.07002 1.07505 1.07770 1.08148 1.08575 1.08971 1.09912 1.10316 1.10893 1.11276 1.11593 1.12267 1.13429 1.13957 1.14079 1.14769 1.15630 1.15934 1.16634 1.17324 1.17925 1.18685 1.19481 1.20429 1.20876 1.21524 1.22805 1.23243 1.23495 1.25105 1.25665 1.25763 1.27403 1.28370 1.29081 1.29679 1.31066 1.31285 1.31697 1.32167 1.32608 1.33669 1.34993 1.35001 1.35512 1.36557 1.37549 1.38334 1.39429 1.39559 1.40030 1.41069 1.41733 1.42806 1.43354 1.43622 1.44415 1.44821 1.45493 1.45743 1.46773 1.47000 1.47347 1.47809 1.48253 1.48498 1.48914 1.49165 1.49539 1.49632 1.50324 1.50661 1.51127 1.51456 1.51799 1.52480 1.52753 1.53211 1.53560 1.53718 1.53882 1.54475 1.54605 1.55377 1.56144 1.56293 1.56591 1.57475 1.57689 1.58026 1.58627 1.58731 1.59290 1.59503 1.60325 1.60813 1.61727 1.62041 1.62379 1.62675 1.63683 1.63795 1.64196 1.65067 1.65887 1.66145 1.66395 1.67018 1.67676 1.68019 1.68335 1.69130 1.69235 1.70054 1.71031 1.71197 1.71667 1.71856 1.72694 1.72998 1.73254 1.73507 1.74623 1.75014 1.75923 1.76240 1.76639 1.77314 1.77956 1.78645 1.79076 1.79532 1.80105 1.80632 1.81163 1.81822 1.82428 1.83229 1.83803 1.84227 1.85027 1.85620 1.86161 1.87444 1.88016 1.89019 1.89948 1.90545 1.90899 1.91469 1.92110 1.92640 1.93132 1.93502 1.93931 1.94330 1.94994 1.95511 1.96031 1.96723 1.96994 1.97511 1.97806 1.98774 1.99266 2.00048 2.00114 2.00655 2.01250 2.01934 2.02071 2.03573 2.04108 2.04725 2.05695 2.06447 2.06502 2.07309 2.07861 2.08830 2.09099 2.10393 2.10849 2.11336 2.11656 2.12250 2.12971 2.13305 2.13894 2.14944 2.15358 2.15611 2.16741 2.17262 2.18369 2.19043 2.20193 2.20741 2.21287 2.22935 2.23876 2.25217 2.25745 2.26082 2.27313 2.28920 2.29586 2.30714 2.33752 2.34112 2.34825 2.36516 2.39492 2.40454 2.41773 2.42739 2.43210 2.44199 2.44926 2.47218 2.48106 2.48486 2.49839 2.51621 2.51961 2.53126 2.53438 2.53903 2.55366 2.55535 2.56242 2.58169 2.59430 2.61129 2.62246 2.64248 2.64828 2.65411 2.66407 2.66958 2.67029 2.68734 2.70829 2.71247 2.71824 2.72628 2.73225 2.74361 2.74600 2.74954 2.75482 2.76123 2.76496 2.76827 2.77137 2.78173 2.78645 2.79676 2.80195 2.80624 2.81709 2.82006 2.82413 2.82855 2.83295 2.83380 2.83947 2.84722 2.84807 2.85520 2.85763 2.86684 2.86692 2.87598 2.87967 2.88644 2.89654 2.89748 2.90436 2.91228 2.92112 2.92468 2.93018 2.93862 2.94602 2.94949 2.95185 2.95729 2.96772 2.97569 2.98068 2.99133 2.99619 3.00321 3.01474 3.02520 3.03472 3.04561 3.05261 3.06067 3.06644 3.08372 3.10026 3.10159 3.11171 3.11730 3.12362 3.14013 3.15173 3.16089 3.17231 3.17446 3.19110 3.19485 3.20066 3.21221 3.21948 3.23715 3.25923 3.27271 3.27458 3.28528 3.32235 3.32720 3.34523 3.35207 3.36063 3.36465 3.39260 3.39845 3.42127 3.44920 3.46616 3.54155 3.54519 3.56370 3.56745 3.58182 3.58768 3.61000 3.62864 3.63698 3.64420 3.65608 3.65975 3.67562 3.69592 3.70005 3.70046 3.70250 3.72649 3.73176 3.73759 3.74054 3.74604 3.75080 3.75744 3.76000 3.76831 3.77314 3.78638 3.79733 3.80038 3.82702 3.84305 3.84535 3.85576 3.85698 3.87548 3.90830 3.91565 3.91702 3.94148 3.95728 4.00408 4.01090 4.01608 4.03650 4.03867 4.05202 4.06757 4.08842 4.09852 4.11007 4.11504 4.14023 4.15219 4.15870 4.16720 4.16881 4.18738 4.18890 4.19740 4.19861 4.20074 4.24074 4.26285 4.29639 4.32695 4.36682 4.56331 4.57692 4.61929 4.63013 4.67947 4.84779 4.85469 4.92404 4.94242 4.95643 4.97219 5.10239 5.12708 5.16399 5.16743 5.20407 5.23746 5.29013 5.43330 5.43645 5.48115 5.64615 5.67081 5.89073 5.89932 5.91312 6.32253 6.33162 6.34874 6.35902 6.37794 6.38401 6.39731 6.40772 6.42097 6.43034 6.45033 6.46421 6.48255 6.49938 6.75133 6.78011 6.78360 6.79630 23.50913 23.56384 23.63012 23.66247 23.74930 23.78521 23.79734 23.81655 23.87360 23.88676 23.89697 23.95820 23.96515 23.97168 23.97916 23.99822 24.00386 24.00891 24.07155 24.07888 24.09532 24.10498 24.18340 24.19857 24.23656 24.34496 35.87713 49.91553 49.93572 49.99338 50.01539 50.02160 66.74195 66.76171 66.77802 66.79178 66.81408 66.82302</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">-0.059366 0.035333 -0.061501 -0.055368 -0.024109 -0.067684 0.300458 -0.281244 0.274541 -0.211493 -0.000900 -0.300603 -0.026517 0.295654 -0.229296 -0.254757 -0.617678 -0.097486 0.001991 0.220927 -0.385205 -0.933442 0.762024 -0.492335 0.768379 -1.102163 -0.721280 -0.131791 -0.541625 0.413053 0.634917 -0.046630 -0.416518 0.158188 -0.023141 -0.374562 -0.304315 -0.025308 0.210783 0.203682 0.158588 0.168025 0.164738 0.166561 0.158875 0.170305 0.199146 0.186435 0.277278 0.172799 0.339931 0.170713 0.167640 0.187145 0.175392 0.160888 0.159875 0.164261 0.157793</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">1.3819 -0.5395 -7.8147</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9543</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-238.6544 -220.8913 -219.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">25.4392 25.8831 -4.6006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.4723 5.2908 7.1815 25.4392 25.8831 -4.6006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">275.6931 -116.9351 -8.1614 63.6414 -117.2808 -150.6058 68.9015 -20.6502 -29.4930 16.9084</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14622.6557 -6471.3347 -2593.6100 890.8394 726.8103 60.8842 -199.7581 158.6449 -8.5983 -3700.2357 -2923.8023 -1536.0530 -105.2533 256.2130 -7.9478</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="-1.230337"
                        y3="4.667152"
                        z3="-1.756128">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="1.09983"
                        y3="4.027387"
                        z3="-1.21251">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="1.689593"
                        y3="1.273649"
                        z3="-1.851082">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="4.154506"
                        y3="2.97188"
                        z3="1.214172">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="3.658928"
                        y3="1.076755"
                        z3="-3.339468">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="6.146358"
                        y3="2.767242"
                        z3="-0.270309">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="5.896438"
                        y3="1.822196"
                        z3="-2.556472">
                     <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:2.9123,-2.1146,2.7487;3.1216,-.2665,1.6269;1.1788,-.8424,2.4075;2.7732,-3.2678,-1.2993;3.909,-1.5148,-.7117;4.0002,-3.3196,.4987;-3.3002,.4627,.4278;-4.0273,-.7688,2.1722;1.1684,-1.2868,-.2684;-.6302,-2.6212,.1258;1.7714,2.2108,.6661;-5.1536,2.9981,1.6845;-4.5558,-1.7112,-1.3517;-3.0678,-1.8886,-1.2753;-3.8884,-1.7938,.0306;-5.3793,-2.9291,-1.7299;-5.1582,-.4073,-1.8377;-2.1138,-.8393,-1.7;-3.7659,-.6811,.9891;-.8101,-.7613,-1.3845;-2.9841,1.5778,1.2987;-.1565,-1.6704,-.451;-1.8629,2.3406,.629;-4.1991,2.3765,1.5142;-.5537,1.9691,.9337;1.9626,-2.0949,.572;-2.1143,3.3063,-.3464;.5045,2.5755,.2629;-1.0434,3.9077,-1.0056;2.3109,-1.3122,1.8481;3.185,-2.543,-.2401;.2693,3.5523,-.7056;2.8181,2.1494,-.2426;2.6622,1.6106,-1.5182;4.0651,2.5676,.2127;3.7758,1.5013,-2.3483;5.1732,2.4451,-.6241;5.0332,1.9154,-1.9073;-2.6908,-2.8961,-1.4183;-4.0255,-2.7308,.5551;-4.9207,-3.8557,-1.3755;-5.4745,-2.9919,-2.8189;-6.3856,-2.8605,-1.3054;-5.2484,-.4323,-2.9283;-4.5759,.4708,-1.5648;-6.1626,-.2852,-1.4216;-2.4978,-.0647,-2.3565;-.2018,.0374,-1.7875;-2.6654,1.1942,2.2703;-.3437,1.2086,1.6764;1.4312,-2.996,.8869;-3.1315,3.5896,-.5915;-1.2303,4.6672,-1.7561;1.0998,4.0274,-1.2125;1.6896,1.2736,-1.8511;4.1545,2.9719,1.2142;3.6589,1.0768,-3.3395;6.1464,2.7672,-.2703;5.8964,1.8222,-2.5565;</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=n-Octa</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=25,74=-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=25/2</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 CONF109 octanol</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">4633.9556412471</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">-0.0771633431</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">0.1428402 0.0761740 0.0619908</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= 1.09D-06 NBF= 962</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 958 1.00D-06 EigRej= 9.74D-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= 978 978 978 978 978 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">-2033.97705539045</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2033.97705539</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">2.026557603780e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.403958356532e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.345163960095e+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=  4246732800 LenX=  4244698174 LenY=  4243697174</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">3.7012</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">334.99</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0082</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">0.70463</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-2033.84103957</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">4.4649</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">277.69</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0248</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">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.68405</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">4.4995</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">275.55</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0538</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">-0.12063</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">0.17784</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">-0.33255</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">0.53714</scalar>
                           </list>
                           <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">-0.21846</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">4.5397</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">273.11</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0036</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">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11602</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">0.33223</scalar>
                           </list>
                           <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">0.60873</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">4.6414</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">267.13</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0323</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">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.24333</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">0.49636</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">0.30275</scalar>
                           </list>
                           <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">-0.28036</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">4.7613</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">260.40</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0080</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">132</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16869</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">-0.21049</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">0.39446</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">0.40371</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">0.31646</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">4.8876</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">253.67</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0190</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">0.13978</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">0.44370</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">-0.44022</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">0.12247</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">0.24983</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">4.9247</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">251.76</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.3255</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">134</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">140</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15492</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">0.17675</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">137</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13731</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">0.61057</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">0.13212</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">5.0294</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">246.52</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0199</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">0.11704</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">137</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">141</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12811</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">0.12930</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">-0.11336</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">138</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">144</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10748</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">138</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">145</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16321</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">-0.40564</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">0.44459</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">5.0759</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">244.26</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0740</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">0.16991</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">0.35630</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">0.45769</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">0.14476</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">0.28851</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT137757.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-16T08:14:56.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73695 -24.73509 -24.73501 -24.73478 -24.73395 -24.73307 -19.20118 -19.19017 -19.17183 -19.13940 -19.12968 -14.33554 -10.45636 -10.45547 -10.32987 -10.32322 -10.29670 -10.29094 -10.24990 -10.24144 -10.23383 -10.21235 -10.20776 -10.20757 -10.20170 -10.19998 -10.19212 -10.18826 -10.18744 -10.18626 -10.18534 -10.17973 -10.17940 -10.17804 -10.17654 -10.17370 -10.16185 -10.16130 -1.34637 -1.34129 -1.25743 -1.25552 -1.25368 -1.25259 -1.13893 -1.13088 -1.09031 -1.05662 -1.04277 -0.93564 -0.89790 -0.88193 -0.86115 -0.84880 -0.81691 -0.80766 -0.77680 -0.75626 -0.75100 -0.74201 -0.73876 -0.73298 -0.71431 -0.69550 -0.68472 -0.66137 -0.64967 -0.63514 -0.63335 -0.62910 -0.62783 -0.61836 -0.61625 -0.61095 -0.60645 -0.59745 -0.58572 -0.57031 -0.56084 -0.55346 -0.54229 -0.52303 -0.52010 -0.50502 -0.50399 -0.50194 -0.49923 -0.49625 -0.49499 -0.49324 -0.48742 -0.47999 -0.47919 -0.47762 -0.47437 -0.46662 -0.46471 -0.46057 -0.45666 -0.45282 -0.45049 -0.44761 -0.44553 -0.44135 -0.43873 -0.43498 -0.43225 -0.42881 -0.42757 -0.41933 -0.41699 -0.41429 -0.40850 -0.39906 -0.39783 -0.39637 -0.39161 -0.38675 -0.38307 -0.37925 -0.37811 -0.37349 -0.36855 -0.36240 -0.35451 -0.34927 -0.34582 -0.34516 -0.34350 -0.33596 -0.33186 -0.31166 -0.30819 -0.28601 -0.27825 -0.26949 -0.26450 -0.26194 -0.23287</array>
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4.57692 4.61929 4.63013 4.67947 4.84779 4.85469 4.92404 4.94242 4.95643 4.97219 5.10239 5.12708 5.16399 5.16743 5.20407 5.23746 5.29013 5.43330 5.43645 5.48115 5.64615 5.67081 5.89073 5.89932 5.91312 6.32253 6.33162 6.34874 6.35902 6.37794 6.38401 6.39731 6.40772 6.42097 6.43034 6.45033 6.46421 6.48255 6.49938 6.75133 6.78011 6.78360 6.79630 23.50913 23.56384 23.63012 23.66247 23.74930 23.78521 23.79734 23.81655 23.87360 23.88676 23.89697 23.95820 23.96515 23.97168 23.97916 23.99822 24.00386 24.00891 24.07155 24.07888 24.09532 24.10498 24.18340 24.19857 24.23656 24.34496 35.87713 49.91553 49.93572 49.99338 50.01539 50.02160 66.74195 66.76171 66.77802 66.79178 66.81408 66.82302</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">-0.059366 0.035333 -0.061501 -0.055368 -0.024109 -0.067684 0.300458 -0.281244 0.274541 -0.211493 -0.000900 -0.300603 -0.026517 0.295654 -0.229296 -0.254757 -0.617678 -0.097486 0.001991 0.220927 -0.385205 -0.933442 0.762024 -0.492335 0.768379 -1.102163 -0.721280 -0.131791 -0.541625 0.413053 0.634917 -0.046630 -0.416518 0.158188 -0.023141 -0.374562 -0.304315 -0.025308 0.210783 0.203682 0.158588 0.168025 0.164738 0.166561 0.158875 0.170305 0.199146 0.186435 0.277278 0.172799 0.339931 0.170713 0.167640 0.187145 0.175392 0.160888 0.159875 0.164261 0.157793</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">1.3819 -0.5395 -7.8147</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.9543</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-238.6544 -220.8913 -219.0006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">25.4392 25.8831 -4.6006</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.4723 5.2908 7.1815 25.4392 25.8831 -4.6006</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">275.6931 -116.9351 -8.1614 63.6414 -117.2808 -150.6058 68.9015 -20.6502 -29.4930 16.9084</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14622.6557 -6471.3347 -2593.6100 890.8394 726.8103 60.8842 -199.7581 158.6449 -8.5983 -3700.2357 -2923.8023 -1536.0530 -105.2533 256.2130 -7.9478</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-BELVIS15</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">APULGAR</scalar>
                           <scalar dataType="xsd:date">2024-10-16T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum CONF109 octanol</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=-2033.9770554</scalar>
                           <scalar dataType="xsd:string">RMSD=4.551e-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">2.9246387695</scalar>
                           <scalar dataType="xsd:string">-2.0528597651</scalar>
                           <scalar dataType="xsd:string">2.7828402327</scalar>
                        </list>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6,53=25/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
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                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Single Point CONF109 octanol</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"
                            dataType="xsd:integer"
                            dictRef="x:x"
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                  <list cmlx:templateRef="rest">
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         <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(3df,2p)</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">1899</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">1671</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1671</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2435</scalar>
                     <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">4633.9556412471</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">-0.0771633431</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">n-Octanol</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">9.862900</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">2.043470</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">0.1428402 0.0761740 0.0619908</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= 1.09D-06 NBF= 1671</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1663 1.00D-06 EigRej= 9.83D-07 NBFU= 1663</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= 1825 1825 1825 1825 1825 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">-2033.98289124322</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.04781888263</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.064927639402</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11298472057</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.065165837945</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11393149539</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000946774817</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11400922398</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000077728597</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11401530400</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000006080015</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11401815119</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002847193</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11401821991</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000068716</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11401824753</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000027617</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11401824823</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000702</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11401824848</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000254</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2034.11401824902</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000537</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">-2034.11401825</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">2.025914264787e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.403981174519e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">5.345898516098e+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=  4246732800 LenX=  4239457958 LenY=  4235849858</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">PT149464.500S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2024-10-16T09:59:20.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="139">-24.73405 -24.73225 -24.73221 -24.73201 -24.73125 -24.73051 -19.19915 -19.18929 -19.17147 -19.13702 -19.12790 -14.33319 -10.45012 -10.44926 -10.32593 -10.31974 -10.29107 -10.28857 -10.24781 -10.23957 -10.23203 -10.21081 -10.20657 -10.20583 -10.19995 -10.19856 -10.19020 -10.18667 -10.18564 -10.18452 -10.18360 -10.17836 -10.17803 -10.17644 -10.17501 -10.17227 -10.16065 -10.16008 -1.33970 -1.33464 -1.25207 -1.25036 -1.24836 -1.24744 -1.13387 -1.12697 -1.08734 -1.05188 -1.03890 -0.93161 -0.89600 -0.87974 -0.85925 -0.84441 -0.81446 -0.80546 -0.77483 -0.75473 -0.74929 -0.73811 -0.73710 -0.73124 -0.71121 -0.69467 -0.68177 -0.65841 -0.64766 -0.63125 -0.62890 -0.62707 -0.62451 -0.61519 -0.61391 -0.60831 -0.60212 -0.59552 -0.58303 -0.56827 -0.55906 -0.55064 -0.54061 -0.52143 -0.51874 -0.50305 -0.50244 -0.49974 -0.49670 -0.49389 -0.49326 -0.49095 -0.48567 -0.47856 -0.47794 -0.47580 -0.47269 -0.46442 -0.46304 -0.45896 -0.45505 -0.45131 -0.44872 -0.44606 -0.44409 -0.43992 -0.43721 -0.43344 -0.43101 -0.42720 -0.42580 -0.41836 -0.41420 -0.41356 -0.40774 -0.39815 -0.39591 -0.39480 -0.39080 -0.38617 -0.38198 -0.37842 -0.37738 -0.37251 -0.36735 -0.36126 -0.35355 -0.34859 -0.34454 -0.34375 -0.34225 -0.33531 -0.33101 -0.31064 -0.30714 -0.28541 -0.27784 -0.26902 -0.26412 -0.26174 -0.23253</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1524">-0.07608 -0.04414 -0.02792 -0.01961 -0.01731 -0.00878 -0.00259 0.00434 0.00616 0.00812 0.01118 0.01489 0.02078 0.02337 0.02501 0.02962 0.03327 0.03649 0.03822 0.03992 0.04343 0.04531 0.04837 0.05091 0.05377 0.05651 0.05852 0.06119 0.06568 0.06795 0.06841 0.07196 0.07733 0.07900 0.07994 0.08393 0.08579 0.08814 0.09399 0.09601 0.09713 0.09980 0.10380 0.10490 0.10606 0.10963 0.11277 0.11283 0.11481 0.11586 0.11883 0.12209 0.12274 0.12351 0.12492 0.12746 0.13062 0.13463 0.13488 0.13591 0.13720 0.14103 0.14230 0.14634 0.15029 0.15289 0.15446 0.15676 0.15757 0.15953 0.16121 0.16352 0.16667 0.16714 0.16943 0.17214 0.17523 0.17578 0.17758 0.18111 0.18173 0.18234 0.18499 0.18741 0.18848 0.18983 0.19121 0.19361 0.19504 0.19640 0.19828 0.19909 0.20138 0.20472 0.20551 0.20627 0.20768 0.21088 0.21231 0.21473 0.21539 0.21723 0.21850 0.22184 0.22536 0.22706 0.22844 0.23070 0.23173 0.23379 0.23423 0.23533 0.23893 0.24109 0.24225 0.24369 0.24502 0.24721 0.24810 0.25189 0.25289 0.25446 0.25517 0.25840 0.25890 0.26308 0.26330 0.26646 0.26780 0.26799 0.27110 0.27167 0.27377 0.27520 0.27869 0.27966 0.28155 0.28522 0.28713 0.28891 0.29088 0.29523 0.29599 0.30041 0.30122 0.30334 0.30403 0.30677 0.30797 0.31137 0.31351 0.31700 0.31993 0.32195 0.32458 0.32730 0.32897 0.33004 0.33047 0.33552 0.33589 0.33697 0.34034 0.34324 0.34622 0.34801 0.34975 0.35139 0.35509 0.35696 0.36000 0.36243 0.36343 0.36679 0.36925 0.37037 0.37324 0.37467 0.37582 0.38122 0.38140 0.38274 0.38440 0.38672 0.39093 0.39429 0.39540 0.40067 0.40116 0.40410 0.40567 0.40728 0.40986 0.41180 0.41338 0.42030 0.42077 0.42211 0.42497 0.43104 0.43414 0.43733 0.44114 0.44234 0.44278 0.44547 0.44729 0.45053 0.45130 0.45654 0.45804 0.46222 0.46303 0.46686 0.46795 0.47381 0.47453 0.47642 0.47923 0.48188 0.48655 0.48857 0.49276 0.49459 0.49641 0.49884 0.50256 0.50557 0.50605 0.50813 0.51259 0.51375 0.51595 0.51854 0.52280 0.52587 0.52910 0.53169 0.53491 0.53687 0.53896 0.54103 0.54613 0.54710 0.55119 0.55305 0.55683 0.55809 0.55908 0.56241 0.56336 0.56786 0.56994 0.57171 0.57448 0.57515 0.57832 0.58136 0.58180 0.58550 0.58753 0.59086 0.59205 0.59381 0.59429 0.59736 0.59890 0.60212 0.60339 0.60688 0.60818 0.61284 0.61330 0.61561 0.61733 0.61887 0.62174 0.62664 0.62727 0.62874 0.63219 0.63335 0.63523 0.63620 0.63862 0.64074 0.64893 0.65057 0.65184 0.65382 0.65575 0.66229 0.66370 0.66621 0.66754 0.67001 0.67324 0.67612 0.68017 0.68293 0.68848 0.68987 0.69268 0.69773 0.69798 0.70409 0.70606 0.71079 0.71533 0.71786 0.71859 0.72343 0.72755 0.72881 0.73104 0.73383 0.73612 0.74126 0.74299 0.74764 0.74831 0.75514 0.75777 0.75999 0.76545 0.76662 0.76753 0.76935 0.77309 0.77905 0.77974 0.78187 0.78496 0.78711 0.78943 0.79866 0.80218 0.80462 0.80772 0.81002 0.81195 0.81358 0.81835 0.82462 0.82583 0.83136 0.83336 0.83717 0.83827 0.84232 0.84429 0.85012 0.85248 0.85622 0.85625 0.86022 0.86202 0.86712 0.87575 0.87783 0.88232 0.88769 0.88943 0.89257 0.89433 0.89656 0.90411 0.90854 0.91155 0.91900 0.92004 0.92304 0.92802 0.92968 0.93228 0.93651 0.93840 0.94483 0.94819 0.95302 0.95619 0.95635 0.96504 0.96841 0.97239 0.97515 0.98257 0.98342 0.98404 0.99331 1.00292 1.00479 1.00826 1.01065 1.02024 1.02154 1.02378 1.02649 1.03136 1.03341 1.04162 1.04502 1.04768 1.05190 1.05524 1.05661 1.06099 1.06667 1.07009 1.07627 1.07797 1.08268 1.08910 1.09342 1.09745 1.09936 1.10147 1.10345 1.11440 1.11903 1.12046 1.12088 1.12409 1.12661 1.13022 1.13266 1.13718 1.13911 1.14069 1.14369 1.15217 1.15530 1.15912 1.16009 1.16418 1.16737 1.17128 1.17703 1.18054 1.18098 1.18393 1.18542 1.19166 1.19657 1.19809 1.19986 1.20428 1.20594 1.21197 1.21397 1.21553 1.21788 1.22182 1.22392 1.22685 1.22744 1.23203 1.23500 1.24111 1.24163 1.24397 1.24745 1.25127 1.25219 1.25556 1.25729 1.26342 1.26746 1.26978 1.26994 1.27134 1.27859 1.28259 1.28438 1.28766 1.28790 1.29138 1.29489 1.29593 1.29957 1.30227 1.30376 1.30718 1.31204 1.31410 1.31776 1.31963 1.32366 1.32511 1.32950 1.33064 1.33197 1.33860 1.34068 1.34190 1.34379 1.34769 1.35031 1.35356 1.35678 1.35756 1.36088 1.36494 1.36501 1.36932 1.36991 1.37495 1.38007 1.38161 1.38368 1.38530 1.38783 1.39123 1.39362 1.39649 1.39888 1.40015 1.40432 1.40613 1.40960 1.41350 1.41501 1.41741 1.42105 1.42320 1.42490 1.42596 1.42876 1.43242 1.43411 1.43612 1.43704 1.44335 1.44409 1.44698 1.44937 1.45107 1.45339 1.45701 1.45938 1.46319 1.47027 1.47294 1.47517 1.47692 1.48010 1.48542 1.48616 1.49325 1.49405 1.50044 1.50307 1.50569 1.50646 1.51069 1.51824 1.52042 1.52371 1.52760 1.53273 1.53729 1.53918 1.54038 1.54206 1.54737 1.55358 1.55732 1.55871 1.56118 1.56563 1.56778 1.57297 1.57450 1.58052 1.58520 1.59324 1.59412 1.59854 1.60085 1.60439 1.60995 1.61465 1.61715 1.62057 1.62521 1.62565 1.63650 1.63984 1.64184 1.64636 1.65113 1.65413 1.65946 1.66649 1.66856 1.67359 1.67606 1.68445 1.68810 1.69372 1.69568 1.70001 1.70140 1.70659 1.71276 1.71477 1.72133 1.72562 1.73034 1.73403 1.73759 1.74338 1.74704 1.74914 1.74991 1.75769 1.76361 1.76719 1.76985 1.77489 1.77923 1.78465 1.78750 1.79011 1.79557 1.80501 1.80876 1.81652 1.81762 1.82158 1.82572 1.82858 1.83319 1.83500 1.83869 1.84324 1.85144 1.85359 1.86040 1.86438 1.86744 1.86885 1.87183 1.88903 1.89000 1.89807 1.89970 1.90575 1.91158 1.91705 1.92153 1.92518 1.93032 1.93496 1.94154 1.94639 1.95254 1.95307 1.95822 1.96133 1.97046 1.97183 1.97571 1.98233 1.98599 1.98909 1.99130 2.00543 2.00777 2.01656 2.01862 2.02754 2.03336 2.03819 2.03923 2.04986 2.05182 2.06179 2.06739 2.08049 2.08557 2.09067 2.09490 2.10364 2.10984 2.11078 2.12443 2.12929 2.13202 2.14079 2.14377 2.14899 2.15196 2.16291 2.16723 2.17654 2.17723 2.18257 2.18969 2.19401 2.19935 2.20495 2.21528 2.21807 2.22388 2.23168 2.23349 2.24338 2.24790 2.25453 2.27509 2.28162 2.28500 2.29331 2.29957 2.30882 2.31209 2.31591 2.31860 2.32301 2.33914 2.34306 2.36069 2.36399 2.37483 2.38544 2.39177 2.39686 2.39990 2.40864 2.41213 2.41749 2.42517 2.43656 2.43749 2.44091 2.44837 2.45392 2.45999 2.46511 2.47446 2.47799 2.48532 2.48877 2.49093 2.49349 2.50409 2.50589 2.51846 2.53338 2.54716 2.55425 2.55942 2.57933 2.59173 2.59964 2.60920 2.61779 2.63668 2.64238 2.64799 2.65766 2.67162 2.68458 2.68864 2.69868 2.70967 2.72031 2.72549 2.73895 2.74367 2.74698 2.75716 2.76481 2.77746 2.78795 2.78935 2.79743 2.80589 2.81105 2.81720 2.82867 2.83150 2.83235 2.83712 2.83967 2.84506 2.85450 2.85885 2.86689 2.86888 2.87904 2.88284 2.88535 2.88811 2.90103 2.90762 2.90880 2.91209 2.91572 2.92211 2.92423 2.93433 2.93596 2.93702 2.94423 2.94963 2.95422 2.96179 2.96414 2.96657 2.97179 2.97272 2.97848 2.98048 2.98522 2.98740 2.99378 2.99913 3.00507 3.00979 3.01259 3.01747 3.02921 3.03002 3.03361 3.03815 3.04409 3.04887 3.05118 3.05967 3.06346 3.06922 3.07575 3.08395 3.09081 3.09957 3.10288 3.11001 3.11547 3.12938 3.13326 3.13807 3.14356 3.14571 3.14781 3.15117 3.15986 3.16217 3.16480 3.17373 3.18154 3.18795 3.18986 3.19326 3.19947 3.20335 3.20833 3.21332 3.21771 3.22084 3.22920 3.23139 3.23960 3.24074 3.24700 3.24910 3.25222 3.25735 3.25947 3.26608 3.26950 3.27488 3.27770 3.28185 3.28354 3.28680 3.28872 3.29544 3.29585 3.30281 3.30587 3.31355 3.31565 3.32962 3.33285 3.33495 3.33767 3.34479 3.34778 3.35209 3.35895 3.37300 3.37459 3.37664 3.38267 3.38402 3.39092 3.39674 3.39747 3.40365 3.41090 3.41520 3.42076 3.42827 3.43182 3.43823 3.44571 3.44995 3.45570 3.46018 3.46747 3.47245 3.48652 3.49177 3.49325 3.50147 3.50499 3.50943 3.51270 3.51737 3.52006 3.52511 3.53560 3.54964 3.55144 3.55487 3.56054 3.56627 3.57133 3.57916 3.58672 3.59404 3.59588 3.60111 3.60660 3.60765 3.61186 3.61508 3.62172 3.62953 3.63552 3.63821 3.65051 3.65456 3.65834 3.66371 3.66382 3.67080 3.67346 3.67437 3.68040 3.68227 3.68876 3.69762 3.70215 3.70818 3.71005 3.71329 3.72249 3.72990 3.73679 3.74291 3.75606 3.75735 3.76150 3.77007 3.77911 3.78572 3.78800 3.79297 3.79854 3.80744 3.81153 3.81525 3.81598 3.82826 3.83619 3.84153 3.84403 3.85855 3.86470 3.86734 3.88608 3.89571 3.89908 3.91723 3.92543 3.92785 3.93468 3.94199 3.95513 3.96520 3.98042 3.98296 3.99986 4.00554 4.01295 4.02513 4.03268 4.04492 4.06381 4.09163 4.10201 4.10835 4.12034 4.13271 4.13729 4.14788 4.15984 4.16863 4.17708 4.17862 4.18507 4.19313 4.19819 4.20304 4.20906 4.21987 4.23436 4.23595 4.24371 4.25325 4.25554 4.26969 4.27577 4.28597 4.29218 4.30148 4.30361 4.30583 4.31045 4.32718 4.33690 4.34032 4.34159 4.34441 4.34895 4.35748 4.36050 4.36846 4.37466 4.37757 4.38277 4.38470 4.39225 4.39761 4.40662 4.41082 4.42035 4.42064 4.42766 4.43325 4.43832 4.45117 4.46194 4.47114 4.47378 4.48306 4.49284 4.49743 4.50468 4.50647 4.51245 4.51573 4.52054 4.52637 4.54075 4.54485 4.54672 4.55186 4.55892 4.56110 4.56346 4.57073 4.58101 4.58398 4.58631 4.59022 4.59360 4.61204 4.61424 4.62118 4.62692 4.63710 4.64336 4.65864 4.66204 4.66774 4.67313 4.67666 4.69459 4.69585 4.69938 4.70264 4.70697 4.71078 4.71409 4.72005 4.72322 4.73113 4.73577 4.74044 4.75017 4.75498 4.75826 4.76484 4.76734 4.77380 4.78081 4.78440 4.79104 4.79579 4.80027 4.80589 4.81305 4.83310 4.83680 4.84251 4.84628 4.85160 4.87414 4.88405 4.89880 4.91103 4.91557 4.91758 4.92647 4.93303 4.94940 4.95279 4.97365 4.97960 4.98300 4.99177 5.00807 5.02102 5.03041 5.03461 5.04283 5.04566 5.08376 5.10034 5.11465 5.15783 5.16827 5.17271 5.18712 5.18912 5.19402 5.20091 5.22088 5.22216 5.23219 5.23579 5.23674 5.25152 5.26756 5.28273 5.31409 5.34743 5.36452 5.37360 5.39153 5.39500 5.40062 5.41852 5.45504 5.47169 5.48551 5.49837 5.51194 5.51724 5.52867 5.54074 5.54753 5.55904 5.56728 5.58779 5.59771 5.61237 5.62534 5.64666 5.66900 5.68738 5.70127 5.71045 5.73131 5.74047 5.76330 5.78853 5.79671 5.80264 5.81293 5.82585 5.83002 5.83405 5.83748 5.85956 5.88916 5.89203 5.89923 5.91959 5.92115 5.92658 5.93995 5.95186 5.96906 5.99169 6.00522 6.01882 6.02877 6.03446 6.04910 6.12842 6.13329 6.16542 6.20361 6.21816 6.24972 6.26739 6.34318 6.34976 6.42216 6.43123 6.46497 6.47975 6.48590 6.49136 6.50760 6.51542 6.52109 6.52474 6.53546 6.55208 6.55728 6.56326 6.57150 6.57968 6.58581 6.59113 6.59433 6.59901 6.60894 6.61391 6.61563 6.62241 6.63406 6.63492 6.64016 6.64245 6.65660 6.66225 6.68990 6.69416 6.70288 6.71263 6.71925 6.72812 6.74371 6.75420 6.75986 6.77942 6.79846 6.81442 6.82332 6.82836 6.83917 6.84798 6.85001 6.86769 6.87282 6.88460 6.89417 6.91453 6.92024 6.92172 6.94163 7.01214 7.03409 7.05144 7.06246 7.07264 7.08812 7.09922 7.10542 7.11072 7.11773 7.12714 7.14710 7.15340 7.17057 7.19978 7.20132 7.21741 7.22209 7.22828 7.22980 7.23475 7.23751 7.24296 7.27922 7.28305 7.29384 7.29876 7.30558 7.30950 7.31525 7.31971 7.32302 7.32612 7.32887 7.33902 7.34661 7.35984 7.36392 7.36947 7.37422 7.37911 7.38735 7.39835 7.41340 7.43438 7.43617 7.44042 7.44460 7.46433 7.46676 7.46773 7.48442 7.48737 7.49542 7.50699 7.51658 7.51835 7.52626 7.53170 7.55819 7.56426 7.56762 7.57955 7.58204 7.60701 7.61561 7.61837 7.63605 7.64124 7.64934 7.65218 7.66781 7.69258 7.69808 7.70093 7.70847 7.71364 7.71649 7.72214 7.72875 7.74004 7.74842 7.77891 7.82238 7.82667 7.83786 7.86702 7.87080 7.90710 7.90807 7.91619 7.92434 7.93532 7.94136 7.95649 7.96060 7.96572 7.97893 7.98083 7.98948 7.99532 7.99852 8.02535 8.03348 8.04817 8.05734 8.09872 8.10985 8.12276 8.12337 8.13149 8.13864 8.17620 8.18985 8.20391 8.23366 8.24370 8.26551 8.28034 8.29197 8.30463 8.31875 8.35203 8.36290 8.37334 8.41431 8.43120 8.46230 8.47730 8.49058 8.50768 8.53107 8.56695 8.60306 8.69189 8.73071 8.73625 8.75712 8.83448 8.88855 9.01744 9.04899 9.10499 9.11343 9.13588 9.16587 9.38263 9.40093 10.20538 10.21287 10.89090 10.90412 11.17834 14.40786 14.42237 14.44160 14.45313 14.49643 14.50830 14.52112 14.52760 14.53521 14.54039 14.60627 14.62006 14.65316 14.68832 14.69451 14.80613 14.82668 14.94787 14.97143 15.09630 15.10045 15.11034 15.12514 15.20062 15.23639 19.28114 19.29581 19.30411 19.31005 19.31888 19.32691 19.33642 19.34885 19.35247 19.35343 19.35593 19.36526 19.36784 19.38197 19.38473 19.39516 19.41995 19.42642 19.44095 19.44593 19.46332 19.46689 19.48630 19.49085 19.61379 19.63621 19.85381 19.86879 19.87272 19.88581 24.01915 24.11448 24.32816 24.37350 24.38817 24.42714 24.45223 24.48372 24.56050 24.61757 24.64252 24.77245 24.96989 24.97176 24.98168 24.99941 25.13755 25.15535 25.24478 25.38008 25.39214 25.40987 25.41712 25.73657 25.79998 25.81123 37.02330 50.24835 50.25475 50.32000 50.50280 50.50759 66.97421 67.00797 67.03021 67.04503 67.06195 67.07711</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">-0.447645 -0.425309 -0.490045 -0.486612 -0.454592 -0.455408 -0.078012 -0.761749 -0.346250 -0.700752 -0.776236 -1.163660 0.251482 0.130135 -0.191638 -0.254469 -0.471068 -0.070552 0.420893 -0.153589 0.413971 0.075800 0.503805 0.667435 -0.366602 -0.664116 -0.369596 0.622219 -0.296257 1.720066 1.781091 -0.478200 0.850542 -0.222708 -0.463046 -0.016215 -0.089877 -0.431269 0.148248 0.157426 0.155583 0.157896 0.158382 0.154790 0.213203 0.153369 0.190167 0.195813 0.210905 0.197259 0.261868 0.170998 0.155768 0.175725 0.219423 0.156289 0.149410 0.152388 0.153122</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">1.5278 -0.4872 -7.7239</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">7.8886</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-238.1415 -220.3521 -218.2359</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">25.4791 26.0088 -4.3560</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-12.5650 5.2244 7.3406 25.4791 26.0088 -4.3560</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">278.5808 -117.8669 -6.0965 66.1656 -119.4165 -148.4489 69.5576 -21.9297 -28.2469 17.1105</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-14606.2292 -6453.2374 -2585.8397 875.5075 729.1234 54.1797 -196.7153 159.8832 -9.3911 -3694.1956 -2918.2211 -1530.5642 -109.0627 255.2494 -10.7246</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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