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                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">-0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /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="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 1 2 2 3 3 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 15 15 17 17 17 19 19 20 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 28 28 28 29 29 30 30 30 31 31 31 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">4 5 15 25 16 26 21 27 18 27 32 29 31 32 33 32 12 21 23 24 14 16 22 18 19 16 20 18 21 24 20 34 35 36 37 38 28 39 40 41 42 43 44 29 45 46 30 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4649 1.4629 1.7808 1.7725 1.3519 1.434 1.3373 1.422 1.2198 1.417 1.3355 1.4081 1.4089 1.3122 1.4324 1.2027 1.3425 1.3379 1.4547 1.3085 1.397 1.3978 1.5014 1.4953 1.3905 1.3942 1.386 1.4488 1.3945 1.4106 1.3818 1.0818 1.0804 1.0894 1.0908 1.0886 1.5146 1.0897 1.0867 1.0791 1.0905 1.0857 1.0879 1.5018 1.0924 1.0916 1.5003 1.0891 1.089 1.0894 1.0887 1.0987 1.0982 1.0888 1.09 1.0899 1.0894 1.0959 1.096 1.089 1.0854 1.0891</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">4 4 4 5 5 15 16 21 27 29 32 12 12 21 11 14 14 16 13 13 18 1 1 16 2 2 13 18 18 21 6 6 14 14 14 20 15 15 19 3 3 11 13 13 13 36 36 37 11 11 11 28 28 39 12 12 17 1 1 1 42 42 43 2 2 2 29 29 45 3 3 3 7 7 30 23 23 23 48 48 49 8 8 8 26 26 51 27 27 27 53 53 54 8 8 8 56 56 57 7 7 9 9 9 9 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 2 3 7 8 9 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">5 15 25 15 25 25 26 27 32 31 33 21 23 23 24 16 22 22 18 19 19 16 20 20 13 15 15 21 24 24 14 17 17 20 34 34 19 35 35 11 17 17 36 37 38 37 38 38 28 39 40 39 40 40 17 41 41 42 43 44 43 44 44 29 45 46 45 46 46 7 30 47 30 47 47 48 49 50 49 50 50 26 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 9 10 10 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">117.3786 106.8327 107.602 109.0342 109.0097 106.4544 116.9792 118.232 118.8247 112.2555 116.6635 111.9553 119.6637 128.3764 105.7927 117.4186 122.0643 120.4487 121.0505 121.7737 117.1758 120.2664 118.4065 121.2833 120.9815 118.499 120.4141 131.1524 125.5728 103.2417 120.154 121.7287 118.1104 120.1887 120.1918 119.6016 118.7644 121.2735 119.9546 120.1708 132.6313 107.1547 110.8397 112.7407 111.3616 107.1673 107.0757 107.3765 112.6338 107.6486 107.6895 110.6973 110.7808 107.1645 111.8423 120.4734 127.6566 106.5476 110.5003 109.5594 109.6595 109.6749 110.8049 108.1105 109.7092 111.3211 111.2076 108.7293 107.7795 108.2161 107.7062 110.1874 109.4131 110.0842 111.1555 111.6126 108.9345 111.7823 107.9606 108.6041 107.803 109.7163 111.0564 111.2505 110.0343 107.7419 106.9539 109.4314 111.812 109.8127 108.9403 107.7256 109.0251 107.9747 111.9803 111.9632 108.4368 108.3736 108.0004 107.4548 126.1809 126.3626 111.1475 105.7036 111.1742 109.4084 109.8955 109.4104</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">4 4 5 5 25 25 4 4 4 5 5 5 15 15 15 26 26 16 16 16 27 27 21 21 21 32 32 32 27 27 31 31 31 29 29 29 33 33 32 32 32 21 23 12 12 23 23 12 12 12 21 21 21 11 11 16 16 22 22 14 14 22 22 14 14 14 16 16 16 13 13 19 19 13 13 18 18 1 1 20 20 1 1 16 16 21 21 24 24 18 18 24 24 18 18 21 21 14 14 34 34 11 11 11 39 39 39 40 40 40 2 2 2 45 45 45 46 46 46 3 3 3 7 7 7 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">15 15 15 15 15 15 25 25 25 25 25 25 25 25 25 16 16 26 26 26 21 21 27 27 27 27 27 27 32 32 29 29 29 31 31 31 32 32 33 33 33 12 12 21 21 21 21 23 23 23 23 23 23 24 24 14 14 14 14 16 16 16 16 22 22 22 22 22 22 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 24 24 24 24 20 20 20 20 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">16 20 16 20 16 20 42 43 44 42 43 44 42 43 44 13 15 29 45 46 11 17 7 30 47 3 30 47 9 10 26 51 52 56 57 58 7 10 59 60 61 24 24 3 17 3 17 28 39 40 28 39 40 17 41 18 19 18 19 2 15 2 15 36 37 38 36 37 38 6 17 6 17 20 34 20 34 2 13 2 13 19 35 19 35 6 14 6 14 3 11 3 11 12 41 12 41 15 35 15 35 48 49 50 48 49 50 48 49 50 8 51 52 8 51 52 8 51 52 53 54 55 53 54 55 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">178.7681 -3.6101 -53.4529 124.1689 64.0101 -118.3681 59.4922 178.5561 -59.0823 -68.7937 50.2701 172.6318 173.7271 -67.2091 55.1526 -73.1735 110.5444 169.2869 -69.2835 49.9262 -110.4252 72.3025 57.2336 175.4225 -63.1763 -104.723 138.1824 15.7512 179.0673 -1.3819 -178.8019 -56.9364 62.0749 -179.715 60.9774 -60.4956 -179.6258 0.8244 -62.1105 179.2783 60.6504 -0.7277 179.9867 -177.8784 0.0217 1.3298 179.2299 -62.3848 59.9245 175.1723 118.4604 -119.2303 -3.9826 1.1565 179.3852 -175.2931 4.7084 7.7047 -172.2938 -179.4732 -3.262 -2.4202 173.791 147.0211 -92.8468 27.9268 -29.8919 90.2401 -148.9863 -120.9633 59.9804 59.0352 -120.021 -2.852 178.6949 177.1495 -1.3036 -6.1438 177.5522 176.3039 0.0 -175.6312 3.3801 1.9654 -179.0233 -168.0323 11.0082 14.4219 -166.5376 0.2177 -177.3145 178.1672 0.635 176.9685 -1.1031 -1.1334 -179.2049 -0.5644 -179.5891 177.8978 -1.1269 -60.317 -179.4321 61.5439 179.1078 59.9926 -59.0314 60.37 -58.7452 -177.7692 63.1713 -59.3032 -175.57 -57.3265 -179.8011 63.9322 -175.843 61.6824 -54.5843 178.9402 -60.2685 60.8894 -63.6444 57.1469 178.3048 58.1445 178.9358 -59.9063</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">935</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">902</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1426</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">935</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">4047.4935071969</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  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= 902 RedAO= T EigKep= 1.17D-06 NBF= 902</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 897 1.00D-06 EigRej= 8.04D-07 NBFU= 897</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 22 out of a maximum of 308</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="298">2.80023 2.79673 3.40741 3.38435 2.59313 2.75041 2.55021 2.71554 2.33432 2.72119 2.54853 2.69562 2.69590 2.50823 2.74643 2.28767 2.58463 2.54334 2.77284 2.49733 2.65460 2.65307 2.84830 2.84531 2.64036 2.64643 2.62826 2.73814 2.65232 2.67913 2.62216 2.04645 2.04414 2.06050 2.06616 2.06061 2.87718 2.06399 2.05657 2.03963 2.06202 2.05461 2.05927 2.84263 2.06288 2.06343 2.83753 2.05625 2.06158 2.06486 2.06193 2.07518 2.07599 2.06081 2.06297 2.05609 2.06091 2.07345 2.07370 2.05960 2.05374 2.05953 2.03596 1.87033 1.88726 1.90697 1.90447 1.84994 2.02056 2.06828 2.05991 1.95963 2.02110 1.94684 2.10683 2.22936 1.84063 2.05062 2.13899 2.09317 2.12049 2.12342 2.03907 2.09757 2.06369 2.12134 2.10590 2.07656 2.09960 2.27827 2.19928 1.80509 2.07710 2.12087 2.08518 2.10105 2.08791 2.09418 2.06956 2.10299 2.11060 2.10587 2.29881 1.87678 1.92704 1.94272 1.93975 1.87987 1.89191 1.88044 1.96517 1.87551 1.85476 1.93565 1.94064 1.88810 1.95520 2.10455 2.22298 1.84877 1.88954 1.88302 1.94597 1.93785 1.95383 1.88428 1.89470 1.92245 1.94225 1.91114 1.90889 1.89457 1.87865 1.91763 1.88231 1.90464 1.98389 1.94376 1.89838 1.94229 1.89074 1.89727 1.88997 1.91300 1.92232 1.92476 1.92084 1.89288 1.88969 1.90584 1.92154 1.91077 1.91101 1.90380 1.91075 1.87135 1.93803 1.93841 1.90699 1.90691 1.90163 1.87833 2.19967 2.20519 1.91728 1.83254 1.91848 1.93167 1.93038 1.93123 3.06870 -0.10912 -0.99363 2.11173 1.05636 -2.12147 1.07475 -3.11929 -1.00156 -1.15599 0.93315 3.05088 3.07553 -1.11851 0.99922 -1.35878 1.83363 3.03612 -1.13954 0.95010 -1.90069 1.31260 1.37903 -2.87112 -0.70249 -1.67318 2.57933 0.41648 -3.09516 0.04480 -3.10417 -0.98839 1.09627 -3.13603 1.06509 -1.05384 -3.12424 0.01900 -1.08636 3.11926 1.04159 -0.01472 -3.13847 -3.08277 0.00271 0.03943 3.12491 -0.99807 1.13846 -3.12667 2.16450 -1.98216 0.03591 0.02117 3.13262 -3.12147 0.04303 0.05061 -3.06808 -3.12833 -0.03823 -0.01639 3.07371 2.65204 -1.54421 0.55192 -0.45835 1.62859 -2.55847 -2.09007 1.06000 1.02968 -2.10344 -0.02123 3.12946 -3.14094 0.00976 -0.07576 3.11648 3.10329 0.01234 -3.09427 0.03989 0.01057 -3.13846 -2.93455 0.19836 0.24877 -2.90151 -0.02044 -3.09737 3.08646 0.00953 3.08949 -0.01945 -0.01951 -3.12845 -0.00624 -3.14037 3.12621 -0.00791 -1.02764 -3.11015 1.09237 -3.12993 1.07075 -1.00991 1.05158 -1.03092 -3.11158 1.17169 -0.94499 -3.00925 -0.90586 -3.02254 1.19638 -3.01834 1.14817 -0.91609 -3.10575 -1.00716 1.09421 -1.06471 1.03388 3.13525 1.04943 -3.13517 -1.03380</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">0.000016 0.000004 0.001632 0.000370</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.522823e-08</scalar>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.optimizedparam">
                     <list cmlx:templateRef="completed">
                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
                     </list>
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="62">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="62">1 1 1 1 2 2 3 3 6 7 7 8 8 9 9 10 11 11 11 12 13 13 13 14 14 15 15 17 17 17 19 19 20 22 22 22 23 23 23 24 25 25 25 26 26 26 27 27 28 28 28 29 29 30 30 30 31 31 31 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="62">4 5 15 25 16 26 21 27 18 27 32 29 31 32 33 32 12 21 23 24 14 16 22 18 19 16 20 18 21 24 20 34 35 36 37 38 28 39 40 41 42 43 44 29 45 46 30 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="62">1.4818 1.48 1.8031 1.7909 1.3722 1.4555 1.3495 1.437 1.2353 1.44 1.3486 1.4265 1.4266 1.3273 1.4534 1.2106 1.3677 1.3459 1.4673 1.3215 1.4048 1.404 1.5072 1.5057 1.3972 1.4004 1.3908 1.449 1.4035 1.4177 1.3876 1.0829 1.0817 1.0904 1.0934 1.0904 1.5225 1.0922 1.0883 1.0793 1.0912 1.0873 1.0897 1.5043 1.0916 1.0919 1.5016 1.0881 1.0909 1.0927 1.0911 1.0981 1.0986 1.0905 1.0917 1.088 1.0906 1.0972 1.0974 1.0899 1.0868 1.0899</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="62">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="108">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="108">4 4 4 5 5 15 16 21 27 29 32 12 12 21 11 14 14 16 13 13 18 1 1 16 2 2 13 18 18 21 6 6 14 14 14 20 15 15 19 3 3 11 13 13 13 36 36 37 11 11 11 28 28 39 12 12 17 1 1 1 42 42 43 2 2 2 29 29 45 3 3 3 7 7 30 23 23 23 48 48 49 8 8 8 26 26 51 27 27 27 53 53 54 8 8 8 56 56 57 7 7 9 9 9 9 59 59 60</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="108">1 1 1 1 1 1 2 3 7 8 9 11 11 11 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 30 30 30 31 31 31 31 31 31 32 32 32 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="108">5 15 25 15 25 25 26 27 32 31 33 21 23 23 24 16 22 22 18 19 19 16 20 20 13 15 15 21 24 24 14 17 17 20 34 34 19 35 35 11 17 17 36 37 38 37 38 38 28 39 40 39 40 40 17 41 41 42 43 44 43 44 44 29 45 46 45 46 46 7 30 47 30 47 47 48 49 50 49 50 50 26 51 52 51 52 52 53 54 55 54 55 55 56 57 58 57 58 58 9 10 10 59 60 61 60 61 61</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="108">116.6514 107.1614 108.1298 109.2618 109.1196 105.9953 115.7732 118.5055 118.0239 112.2783 115.7999 111.5457 120.7105 127.7343 105.4608 117.4921 122.5569 119.928 121.4948 121.662 116.8308 120.1818 118.2407 121.544 120.6597 118.9777 120.2979 130.5366 126.0086 103.4237 119.0081 121.5167 119.4734 120.3825 119.6287 119.9868 118.5769 120.4941 120.9276 120.6576 131.7119 107.5316 110.4106 111.309 111.1417 107.7076 108.3965 107.7427 112.5959 107.4587 106.2701 110.9051 111.1897 108.1802 112.0244 120.5821 127.3674 105.9244 108.2658 107.8886 111.4961 111.0302 111.946 107.9602 108.5583 110.1491 111.2827 109.5013 109.371 108.5546 107.6381 109.8717 107.8467 109.1294 113.6665 111.3692 108.7699 111.2861 108.3306 108.7049 108.287 109.6064 110.1418 110.2809 110.0559 108.4548 108.2709 109.1966 110.0965 109.4804 109.4934 109.0798 109.4758 107.2199 111.0409 111.0624 109.2627 109.2581 108.9557 107.62 126.0314 126.3486 109.8514 104.9966 109.9202 110.6769 110.6036 110.6515</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="127">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="127">4 4 5 5 25 25 4 4 4 5 5 5 15 15 15 26 26 16 16 16 27 27 21 21 21 32 32 32 27 27 31 31 31 29 29 29 33 33 32 32 32 21 23 12 12 23 23 12 12 12 21 21 21 11 11 16 16 22 22 14 14 22 22 14 14 14 16 16 16 13 13 19 19 13 13 18 18 1 1 20 20 1 1 16 16 21 21 24 24 18 18 24 24 18 18 21 21 14 14 34 34 11 11 11 39 39 39 40 40 40 2 2 2 45 45 45 46 46 46 3 3 3 7 7 7 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="127">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="127">15 15 15 15 15 15 25 25 25 25 25 25 25 25 25 16 16 26 26 26 21 21 27 27 27 27 27 27 32 32 29 29 29 31 31 31 32 32 33 33 33 12 12 21 21 21 21 23 23 23 23 23 23 24 24 14 14 14 14 16 16 16 16 22 22 22 22 22 22 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 24 24 24 24 20 20 20 20 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="127">16 20 16 20 16 20 42 43 44 42 43 44 42 43 44 13 15 29 45 46 11 17 7 30 47 3 30 47 9 10 26 51 52 56 57 58 7 10 59 60 61 24 24 3 17 3 17 28 39 40 28 39 40 17 41 18 19 18 19 2 15 2 15 36 37 38 36 37 38 6 17 6 17 20 34 20 34 2 13 2 13 19 35 19 35 6 14 6 14 3 11 3 11 12 41 12 41 15 35 15 35 48 49 50 48 49 50 48 49 50 8 51 52 8 51 52 8 51 52 53 54 55 53 54 55 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="127">175.8198 -6.2543 -56.9359 120.99 60.5228 -121.5513 61.5724 -178.728 -57.3897 -66.2385 53.4611 174.7994 176.2078 -64.0927 57.2456 -77.8449 105.0711 173.9553 -65.293 54.4342 -108.8875 75.2145 79.0152 -164.5011 -40.2514 -95.8548 147.7958 23.8764 -177.3456 2.5629 -177.8539 -56.6284 62.8134 -179.6828 61.0237 -60.3828 -179.0138 1.078 -62.2418 178.7222 59.6813 -0.8466 -179.8136 -176.6281 0.1617 2.2489 179.0387 -57.1759 65.2388 -179.1344 124.0391 -113.5462 2.0806 1.2117 179.4881 -178.8528 2.4672 2.8972 -175.7828 -179.239 -2.1936 -0.941 176.1045 151.9356 -88.4938 31.6089 -26.2732 93.2975 -146.5998 -119.7488 60.7411 58.9921 -120.518 -1.2165 179.3039 -179.9551 0.5653 -4.3404 178.5648 177.8036 0.7088 -177.2902 2.284 0.606 -179.8198 -168.1348 11.3626 14.242 -166.2606 -1.1839 -177.484 176.8396 0.5395 177.0303 -1.1026 -1.1128 -179.2457 -0.359 -179.9312 179.1188 -0.4535 -58.8755 -178.1936 62.5927 -179.3281 61.3538 -57.86 60.2551 -59.063 -178.2767 67.1362 -54.1412 -172.4144 -51.8979 -173.1752 68.5516 -172.9337 65.789 -52.4842 -177.9232 -57.682 62.7161 -60.977 59.2642 179.6623 60.1535 -179.6053</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="127">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0816628734</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H28N2O9S</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="S"
                                 id="a1"
                                 x3="3.657992"
                                 y3="-1.952479"
                                 z3="-0.381116">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="2.982512"
                                 y3="0.803785"
                                 z3="0.464531">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.374221"
                                 y3="0.86228"
                                 z3="-0.649315">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.597023"
                                 y3="-3.413617"
                                 z3="-0.466636">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.724542"
                                 y3="-1.207204"
                                 z3="-1.638178">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.713714"
                                 y3="-0.717539"
                                 z3="3.492326">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.720535"
                                 y3="-0.634145"
                                 z3="-1.761829">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="5.02268"
                                 y3="2.141605"
                                 z3="-0.9141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.670609"
                                 y3="-1.501551"
                                 z3="-1.72216">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a10"
                                 x3="-3.220291"
                                 y3="-2.112298"
                                 z3="-0.121132">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-3.238988"
                                 y3="1.948282"
                                 z3="0.199243">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a12"
                                 x3="-3.957896"
                                 y3="2.08841"
                                 z3="1.324372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="0.859042"
                                 y3="0.343004"
                                 z3="1.467318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="-0.090547"
                                 y3="-0.631042"
                                 z3="1.785292">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="2.219766"
                                 y3="-1.428718"
                                 z3="0.529159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="2.012081"
                                 y3="-0.07651"
                                 z3="0.797715">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="-2.272809"
                                 y3="0.634655"
                                 z3="1.674455">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="-1.398683"
                                 y3="-0.259018"
                                 z3="2.406818">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="0.135106"
                                 y3="-1.981061"
                                 z3="1.540446">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="1.297593"
                                 y3="-2.388915"
                                 z3="0.914535">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="-2.223255"
                                 y3="1.092066"
                                 z3="0.358008">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="0.698262"
                                 y3="1.777638"
                                 z3="1.879995">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="-3.605908"
                                 y3="2.703962"
                                 z3="-0.988349">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.399254"
                                 y3="1.297756"
                                 z3="2.204727">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="5.06292"
                                 y3="-1.531975"
                                 z3="0.614464">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="2.702419"
                                 y3="1.702086"
                                 z3="-0.617586">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="-1.406915"
                                 y3="-0.412164"
                                 z3="-1.279137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-4.987426"
                                 y3="2.351786"
                                 z3="-1.499561">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="3.78003"
                                 y3="2.747625"
                                 z3="-0.647203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="-0.450719"
                                 y3="-0.374753"
                                 z3="-2.43467">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="6.079085"
                                 y3="3.07374"
                                 z3="-0.927259">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="-3.514995"
                                 y3="-1.480112"
                                 z3="-1.100929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="-5.683156"
                                 y3="-2.34916"
                                 z3="-1.167094">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-0.609421"
                                 y3="-2.715885"
                                 z3="1.816264">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.466049"
                                 y3="-3.438295"
                                 z3="0.720171">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="1.666627"
                                 y3="2.233182"
                                 z3="2.083632">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="0.211482"
                                 y3="2.384329"
                                 z3="1.115314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="0.106471"
                                 y3="1.864674"
                                 z3="2.789508">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="-3.546343"
                                 y3="3.762761"
                                 z3="-0.737692">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="-2.853047"
                                 y3="2.511378"
                                 z3="-1.747955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-3.78945"
                                 y3="1.234345"
                                 z3="3.20877">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="5.93564"
                                 y3="-1.952032"
                                 z3="0.11331">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="5.167724"
                                 y3="-0.45391"
                                 z3="0.688142">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.95693"
                                 y3="-1.978214"
                                 z3="1.600946">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="2.664988"
                                 y3="1.146438"
                                 z3="-1.557367">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="1.738288"
                                 y3="2.196141"
                                 z3="-0.483852">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-1.133448"
                                 y3="-1.19011"
                                 z3="-0.567696">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-5.058959"
                                 y3="1.299186"
                                 z3="-1.769502">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-5.195527"
                                 y3="2.942119"
                                 z3="-2.391144">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-5.759175"
                                 y3="2.575158"
                                 z3="-0.764811">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="3.802994"
                                 y3="3.29163"
                                 z3="0.307106">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="3.51751"
                                 y3="3.476843"
                                 z3="-1.425278">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="-0.43955"
                                 y3="-1.345697"
                                 z3="-2.927141">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="-0.725317"
                                 y3="0.388248"
                                 z3="-3.163043">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="0.557835"
                                 y3="-0.174354"
                                 z3="-2.07327">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="7.000549"
                                 y3="2.5345"
                                 z3="-1.143704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="6.192049"
                                 y3="3.579309"
                                 z3="0.038417">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.938989"
                                 y3="3.841214"
                                 z3="-1.69701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.373549"
                                 y3="-3.39311"
                                 z3="-1.182597">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-6.553785"
                                 y3="-2.221694"
                                 z3="-1.802544">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-5.931156"
                                 y3="-2.051204"
                                 z3="-0.149333">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H28N2O9S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.29769999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/21C.2N.9O.S.28H">
                           <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;11;12;2;3;4;5;6;7;8;9;10;1;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/rA:61nS0O0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.658,-1.9525,-.3811;2.9825,.8038,.4645;-1.3742,.8623,-.6493;3.597,-3.4136,-.4666;3.7245,-1.2072,-1.6382;-1.7137,-.7175,3.4923;-2.7205,-.6341,-1.7618;5.0227,2.1416,-.9141;-4.6706,-1.5016,-1.7222;-3.2203,-2.1123,-.1211;-3.239,1.9483,.1992;-3.9579,2.0884,1.3244;.859,.343,1.4673;-.0905,-.631,1.7853;2.2198,-1.4287,.5292;2.0121,-.0765,.7977;-2.2728,.6347,1.6745;-1.3987,-.259,2.4068;.1351,-1.9811,1.5404;1.2976,-2.3889,.9145;-2.2233,1.0921,.358;.6983,1.7776,1.88;-3.6059,2.704,-.9883;-3.3993,1.2978,2.2047;5.0629,-1.532,.6145;2.7024,1.7021,-.6176;-1.4069,-.4122,-1.2791;-4.9874,2.3518,-1.4996;3.78,2.7476,-.6472;-.4507,-.3748,-2.4347;6.0791,3.0737,-.9273;-3.515,-1.4801,-1.1009;-5.6832,-2.3492,-1.1671;-.6094,-2.7159,1.8163;1.466,-3.4383,.7202;1.6666,2.2332,2.0836;.2115,2.3843,1.1153;.1065,1.8647,2.7895;-3.5463,3.7628,-.7377;-2.853,2.5114,-1.748;-3.7894,1.2343,3.2088;5.9356,-1.952,.1133;5.1677,-.4539,.6881;4.9569,-1.9782,1.6009;2.665,1.1464,-1.5574;1.7383,2.1961,-.4839;-1.1334,-1.1901,-.5677;-5.059,1.2992,-1.7695;-5.1955,2.9421,-2.3911;-5.7592,2.5752,-.7648;3.803,3.2916,.3071;3.5175,3.4768,-1.4253;-.4395,-1.3457,-2.9271;-.7253,.3882,-3.163;.5578,-.1744,-2.0733;7.0005,2.5345,-1.1437;6.192,3.5793,.0384;5.939,3.8412,-1.697;-5.3735,-3.3931,-1.1826;-6.5538,-2.2217,-1.8025;-5.9312,-2.0512,-.1493;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1982910 0.0790325 0.0722881</array>
                  </module>
               </module>
               <module cmlx:templateRef="l601.popanal" dictRef="cc:userDefinedModule">
                  <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-89.06376 -19.19177 -19.18940 -19.18159 -19.15825 -19.13503 -19.13147 -19.12858 -19.12850 -19.12712 -14.40575 -14.34430 -10.36698 -10.30169 -10.28637 -10.28085 -10.25673 -10.22341 -10.22264 -10.21886 -10.21626 -10.21119 -10.20622 -10.20539 -10.20455 -10.20209 -10.19970 -10.19745 -10.19031 -10.18585 -10.16693 -10.16600 -10.15805 -8.12866 -6.09155 -6.09035 -6.08935 -1.17950 -1.13095 -1.12741 -1.08583 -1.08545 -1.06572 -1.06348 -1.05012 -1.04830 -1.02280 -0.89236 -0.86855 -0.83262 -0.81795 -0.79613 -0.78912 -0.77927 -0.76119 -0.75527 -0.74123 -0.71031 -0.69662 -0.67848 -0.66712 -0.65912 -0.64960 -0.63001 -0.62607 -0.60336 -0.60142 -0.58982 -0.57390 -0.56884 -0.56075 -0.53960 -0.53431 -0.53080 -0.51933 -0.51675 -0.50427 -0.50033 -0.49908 -0.49503 -0.48754 -0.48265 -0.48018 -0.47148 -0.46771 -0.46219 -0.45885 -0.44812 -0.44239 -0.44072 -0.43749 -0.43652 -0.43161 -0.42948 -0.42832 -0.42373 -0.42034 -0.41186 -0.40896 -0.40235 -0.39686 -0.39114 -0.38967 -0.38630 -0.38574 -0.37888 -0.37603 -0.37439 -0.37386 -0.35875 -0.35775 -0.35262 -0.34824 -0.34158 -0.33647 -0.33523 -0.32884 -0.32279 -0.32067 -0.31583 -0.30773 -0.30338 -0.28395 -0.27468 -0.27116 -0.26936 -0.26359 -0.25818</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">-1.4335 7.8105 -3.0372</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">8.5020</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-181.3145 -195.0293 -222.4637</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">29.1739 36.6561 -6.3119</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">18.2880 4.5732 -22.8612 29.1739 36.6561 -6.3119</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-5.1037 97.7138 -90.6571 -21.2027 20.0939 -7.3423 12.1012 35.0181 -29.3968 -44.7960</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-11857.4928 -4297.2610 -3016.7791 937.7015 624.3579 582.2708 -128.2172 162.0900 89.5391 -2745.8015 -2872.8973 -1142.5888 -172.3551 191.6453 13.7324</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">C21H28N2O9S</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="S"
                                 id="a1"
                                 x3="3.879062"
                                 y3="-1.852306"
                                 z3="-0.26972">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="3.027363"
                                 y3="0.943226"
                                 z3="0.385955">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="-1.509142"
                                 y3="0.700539"
                                 z3="-0.47583">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="3.944003"
                                 y3="-3.331487"
                                 z3="-0.209957">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="3.867703"
                                 y3="-1.242246"
                                 z3="-1.61805">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="-1.411578"
                                 y3="-0.713889"
                                 z3="3.745701">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-2.669605"
                                 y3="-0.704902"
                                 z3="-1.936445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.968214"
                                 y3="2.126221"
                                 z3="-1.352924">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-4.685448"
                                 y3="-1.327621"
                                 z3="-2.397741">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
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                           </atom>
                           <atom elementType="H"
                                 id="a55"
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                           </atom>
                           <atom elementType="H"
                                 id="a56"
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                           </atom>
                           <atom elementType="H"
                                 id="a57"
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                                 z3="-0.61001">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a58"
                                 x3="5.774139"
                                 y3="3.774398"
                                 z3="-2.35225">
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                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a59"
                                 x3="-5.834224"
                                 y3="-2.95152"
                                 z3="-1.7503">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a60"
                                 x3="-6.574967"
                                 y3="-1.830758"
                                 z3="-2.933798">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a61"
                                 x3="-6.414805"
                                 y3="-1.341328"
                                 z3="-1.219395">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C21H28N2O9S"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">456.29769999999974</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/21C.2N.9O.S.28H">
                           <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;11;12;2;3;4;5;6;7;8;9;10;1;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/rA:61nS0O0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8791,-1.8523,-.2697;3.0274,.9432,.386;-1.5091,.7005,-.4758;3.944,-3.3315,-.21;3.8677,-1.2422,-1.618;-1.4116,-.7139,3.7457;-2.6696,-.7049,-1.9364;4.9682,2.1262,-1.3529;-4.6854,-1.3276,-2.3977;-3.9101,-1.7033,-.3026;-3.4063,1.7001,.4658;-4.0474,1.8511,1.6644;.9459,.4063,1.4805;.0659,-.6046,1.9013;2.3961,-1.3483,.6237;2.1151,.0107,.8115;-2.2251,.5197,1.9255;-1.2258,-.2808,2.6039;.3593,-1.9576,1.7127;1.5308,-2.3394,1.0746;-2.3178,.9172,.5826;.6945,1.8667,1.7557;-3.9056,2.3696,-.7407;-3.3514,1.1339,2.5291;5.2621,-1.1958,.6596;2.6772,1.662,-.8302;-1.5122,-.6004,-1.0862;-5.3482,2.0016,-1.0594;3.712,2.7311,-1.0514;-.292,-.6977,-1.9559;6.0052,3.0906,-1.5257;-3.7757,-1.2889,-1.4321;-5.9677,-1.9082,-2.0358;-.3378,-2.7101,2.0602;1.7661,-3.3842,.9229;1.6378,2.4105,1.8142;.0962,2.3233,.9626;.1596,2.0034,2.696;-3.8033,3.4457,-.5844;-3.2376,2.0789,-1.5492;-3.6447,1.0884,3.5668;6.1599,-1.5589,.1569;5.2038,-.1103,.6362;5.198,-1.5853,1.6753;2.6569,.9525,-1.6595;1.6932,2.1235,-.7242;-1.5634,-1.3693,-.318;-5.4612,.9264,-1.2053;-5.6443,2.5067,-1.982;-6.0232,2.3195,-.2632;3.8006,3.3605,-.1559;3.3843,3.3648,-1.8868;-.2882,-1.6639,-2.4616;-.296,.1023,-2.6987;.6006,-.6156,-1.3392;6.9198,2.5433,-1.7567;6.1553,3.6761,-.61;5.7741,3.7744,-2.3523;-5.8342,-2.9515,-1.7503;-6.575,-1.8308,-2.9338;-6.4148,-1.3413,-1.2194;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.1974668 0.0724164 0.0701698</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= 920 910 916 920 920 MxSgAt= 61 MxSgA2= 61.</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= 902 RedAO= T EigKep= 1.27D-06 NBF= 902</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 897 1.00D-06 EigRej= 9.17D-07 NBFU= 897</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= 924 919 920 924 924 MxSgAt= 61 MxSgA2= 61.</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">-5.63970101e-01 3.07290161e+00 -1.19494492e+00</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="61">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="61">16 8 8 8 8 8 8 8 8 8 7 7 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 1 1 1 1 1 1 1</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001721366 -0.000754558 -0.011865810</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010433694 -0.004218562 -0.004059321</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006104344 -0.009818467 0.000550417</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001767174 0.014931621 0.009046157</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001299391 -0.013473471 0.011533456</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002481539 0.014936871 -0.014002326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002011369 -0.009236385 0.007407875</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002882544 0.006343152 0.005036501</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008622709 -0.006757282 0.006653474</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005152461 0.011372399 -0.007967190</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000578525 -0.008654674 0.009710154</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.015252313 -0.005096076 -0.009886131</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000954384 -0.001606408 -0.001608721</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000172047 0.001281470 -0.002087245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002916380 0.001835930 -0.000199763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004303075 0.004539188 -0.000302259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002035256 0.005124796 -0.003494021</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000159322 -0.012088855 0.011563578</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001703567 0.004289786 0.000711723</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000295838 0.005157300 0.001879813</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003710794 0.002353692 -0.000860245</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000064677 -0.003342829 -0.003772218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000128627 -0.005945869 0.004204194</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002009821 0.010578516 -0.011036454</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009753721 -0.001681151 -0.005055546</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004883309 -0.008220435 0.004066529</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.012167011 0.004932871 0.004089156</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003828196 0.000474333 0.002209891</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.011117582 -0.003270034 -0.003969307</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004033698 -0.001461144 0.002985856</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010147765 -0.008040187 -0.001698699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000880511 0.000429040 -0.000309525</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008661165 0.008808030 -0.000929004</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001101589 0.000125842 -0.000667320</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001449880 -0.000256107 0.001154326</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002108903 -0.000301538 0.001139282</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001404805 -0.000403108 0.001717259</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001189097 0.001250635 -0.000486097</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000029851 -0.000839747 -0.001909716</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002012839 0.001666449 0.000667850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000597547 0.000618769 -0.000178785</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000154545 0.000569973 0.002082665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003285111 -0.001855829 0.000059110</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002146570 0.002044957 -0.000174644</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002095835 0.002212855 0.000527212</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000327964 0.000869749 -0.001016788</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003300605 -0.000480736 -0.000445850</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001195291 0.002499504 0.001038972</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000583268 -0.002096351 0.001238289</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000648193 0.000533276 -0.001882392</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001620693 0.001513834 -0.000567699</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000931241 -0.001085140 0.001585649</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001121346 0.001781860 0.000835852</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002135609 -0.000859096 -0.001243539</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000502393 -0.000238220 -0.002249197</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000696360 0.001327969 0.000892120</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000937001 0.001135003 -0.001900493</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001853817 -0.000804231 0.001263296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002457625 0.000065789 0.000527901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000847508 -0.001507541 0.001115668</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001645520 -0.001211422 -0.001667918</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.015252313</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004945595</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">-2002.30979580127</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.30979637058</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000569305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.30979636748</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000003105</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.30979637779</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000010311</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.30979637766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000122</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.30979637766</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000005</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.30979637760</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000059</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.30979637756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000043</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">-2002.30979638</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">1.995395119635e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.269338288107e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.696489883791e+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= 11324620800 LenX= 11322854581 LenY= 11321979421</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">PT168310.200S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-19T10:49:52.000</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="61">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">S O O O O O O O O O N N 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="61">0.969654 -0.109440 0.053696 -0.208436 -0.278314 -0.332364 -0.048172 -0.291814 -0.138278 -0.264610 0.469646 -0.295117 -0.049748 0.081729 -0.150552 -0.323225 0.510507 -0.044892 -0.184386 -0.607155 -0.105342 -0.672641 -0.055297 -0.299469 -0.745857 -0.385688 0.058912 -0.489276 -0.293411 -0.812727 -0.249126 0.045523 -0.226539 0.178077 0.196987 0.195218 0.237114 0.196931 0.192313 0.194934 0.173701 0.263318 0.256446 0.251903 0.212296 0.224180 0.250497 0.156414 0.167836 0.163228 0.174611 0.180023 0.191743 0.193807 0.193471 0.163472 0.150079 0.146937 0.187459 0.187470 0.191745</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="128">-89.06547 -19.19099 -19.18921 -19.18422 -19.15731 -19.13421 -19.13353 -19.13043 -19.12999 -19.12713 -14.40707 -14.34844 -10.36893 -10.30519 -10.29068 -10.28401 -10.25871 -10.22478 -10.22427 -10.22378 -10.21792 -10.21402 -10.21099 -10.20872 -10.20606 -10.20587 -10.20358 -10.20011 -10.19364 -10.18998 -10.16770 -10.16693 -10.16047 -8.12978 -6.09267 -6.09152 -6.09047 -1.16903 -1.12168 -1.11872 -1.07538 -1.07437 -1.05749 -1.05481 -1.04571 -1.03807 -1.01570 -0.88927 -0.86540 -0.82835 -0.81474 -0.79355 -0.78656 -0.77704 -0.75946 -0.75385 -0.73668 -0.70832 -0.69322 -0.67637 -0.66447 -0.65592 -0.64730 -0.62658 -0.62119 -0.60252 -0.60083 -0.59010 -0.57368 -0.56471 -0.55857 -0.53710 -0.52763 -0.52445 -0.51632 -0.51601 -0.49813 -0.49601 -0.49501 -0.49403 -0.48584 -0.47970 -0.47933 -0.46866 -0.46424 -0.46034 -0.45566 -0.44685 -0.44192 -0.43897 -0.43721 -0.43607 -0.43190 -0.42905 -0.42749 -0.42280 -0.42087 -0.41014 -0.40634 -0.40305 -0.39755 -0.39120 -0.38820 -0.38586 -0.38243 -0.37876 -0.37641 -0.37436 -0.37205 -0.36202 -0.35625 -0.35276 -0.34696 -0.34204 -0.33931 -0.33421 -0.32907 -0.32114 -0.32040 -0.31415 -0.30955 -0.30332 -0.28473 -0.27522 -0.27121 -0.26951 -0.26305 -0.26044</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="769">-0.07777 -0.04121 -0.02848 -0.00762 0.00298 0.00729 0.01034 0.01145 0.01753 0.02037 0.02562 0.02632 0.02998 0.03234 0.03442 0.03756 0.04193 0.04362 0.04530 0.04669 0.05146 0.05221 0.05642 0.05903 0.06224 0.06456 0.06777 0.06867 0.07022 0.07290 0.07552 0.07579 0.07994 0.08062 0.08335 0.08660 0.09206 0.09419 0.09526 0.09668 0.09909 0.10058 0.10387 0.10539 0.10831 0.11026 0.11458 0.11673 0.11943 0.12054 0.12196 0.12436 0.12633 0.13111 0.13140 0.13383 0.13925 0.13982 0.14062 0.14205 0.14593 0.14879 0.14925 0.15041 0.15353 0.15834 0.16106 0.16324 0.16655 0.16853 0.17144 0.17306 0.17394 0.17525 0.17690 0.18038 0.18143 0.18272 0.18573 0.18800 0.19034 0.19279 0.19409 0.19586 0.20096 0.20292 0.20497 0.20657 0.20909 0.21078 0.21136 0.21535 0.21813 0.22042 0.22119 0.22409 0.22472 0.22718 0.23017 0.23191 0.23362 0.23631 0.23788 0.23952 0.24027 0.24111 0.24647 0.24714 0.25020 0.25172 0.25535 0.25595 0.25761 0.25903 0.25990 0.26284 0.26757 0.26797 0.27254 0.27359 0.27563 0.27675 0.27803 0.28194 0.28218 0.28648 0.28955 0.29062 0.29505 0.29653 0.29981 0.30166 0.30265 0.30477 0.30810 0.30986 0.31232 0.31633 0.31774 0.32118 0.32290 0.32869 0.32935 0.33065 0.33238 0.33583 0.33643 0.34024 0.34136 0.34760 0.34924 0.35172 0.35364 0.35485 0.35694 0.35779 0.36451 0.36604 0.36920 0.37070 0.37444 0.37604 0.38123 0.38499 0.38619 0.38834 0.39135 0.39229 0.39650 0.40116 0.40186 0.40637 0.40791 0.41145 0.41266 0.42098 0.42170 0.42558 0.42891 0.43622 0.43863 0.43905 0.44160 0.44950 0.45408 0.45790 0.46068 0.46764 0.47020 0.47900 0.48053 0.48472 0.48634 0.48919 0.49601 0.50094 0.50417 0.50590 0.51048 0.52046 0.52712 0.52811 0.52916 0.53543 0.54129 0.54302 0.54628 0.55230 0.55514 0.55897 0.56195 0.56913 0.57683 0.57890 0.58131 0.58453 0.59068 0.59358 0.59775 0.60043 0.60785 0.61460 0.61854 0.62288 0.62752 0.63359 0.63569 0.64206 0.64527 0.64931 0.64992 0.65316 0.65555 0.66077 0.66189 0.66970 0.67533 0.67782 0.67919 0.68443 0.68835 0.69241 0.69830 0.70074 0.70397 0.70645 0.70835 0.71514 0.71792 0.72301 0.72591 0.73077 0.73348 0.73690 0.74020 0.74075 0.74551 0.74758 0.75247 0.75670 0.76084 0.76400 0.76635 0.77063 0.77400 0.78381 0.78528 0.78794 0.79544 0.79695 0.80392 0.80585 0.81233 0.81703 0.82326 0.82526 0.83262 0.83512 0.84172 0.85623 0.85969 0.86749 0.87518 0.88238 0.89150 0.89884 0.90414 0.91416 0.92182 0.92652 0.93198 0.93694 0.94948 0.95068 0.95581 0.96073 0.96948 0.97295 0.98064 0.98472 0.98725 0.99043 0.99964 1.00623 1.00935 1.01832 1.02054 1.02511 1.03260 1.03668 1.04045 1.04678 1.05481 1.05691 1.06053 1.06456 1.07793 1.07982 1.08635 1.09207 1.09798 1.10177 1.11147 1.11537 1.11807 1.12348 1.12814 1.13826 1.14245 1.14615 1.15491 1.16000 1.16875 1.17880 1.18026 1.18807 1.19061 1.19274 1.19809 1.19925 1.20217 1.21059 1.21924 1.22627 1.23063 1.23760 1.24056 1.24152 1.25069 1.25108 1.26303 1.27323 1.27973 1.28756 1.29681 1.30070 1.30269 1.30980 1.31135 1.32305 1.33212 1.33989 1.34441 1.34979 1.35608 1.36398 1.37261 1.37705 1.38565 1.39512 1.40162 1.40276 1.42662 1.43663 1.43761 1.45302 1.45477 1.45986 1.46515 1.47214 1.47956 1.48868 1.49057 1.49636 1.50249 1.50657 1.51341 1.52292 1.53160 1.53954 1.54553 1.55010 1.55401 1.55779 1.55991 1.56383 1.56858 1.57079 1.57354 1.58262 1.58644 1.58949 1.59215 1.59602 1.60317 1.60735 1.61474 1.61801 1.62328 1.62507 1.63098 1.64225 1.64340 1.64996 1.65522 1.66229 1.66687 1.67047 1.67641 1.67670 1.68338 1.68445 1.69326 1.69458 1.69756 1.70075 1.70491 1.71287 1.71317 1.71901 1.72700 1.72895 1.73812 1.74452 1.74807 1.75461 1.75868 1.76156 1.76967 1.77497 1.77653 1.77859 1.79146 1.79203 1.79667 1.80063 1.80639 1.81205 1.81804 1.81946 1.82713 1.83720 1.83870 1.85235 1.85591 1.86546 1.86894 1.87358 1.88424 1.88788 1.89528 1.91079 1.91591 1.91744 1.92396 1.93121 1.93957 1.95289 1.95437 1.96918 1.97845 1.98891 1.99322 1.99689 2.00515 2.00934 2.01326 2.01707 2.02189 2.03207 2.04323 2.04940 2.06038 2.06649 2.06687 2.08203 2.09762 2.10071 2.10746 2.11686 2.12143 2.13061 2.13234 2.14551 2.15584 2.16100 2.17061 2.17436 2.18211 2.18392 2.19463 2.19824 2.21397 2.21905 2.23685 2.24001 2.24406 2.25553 2.26283 2.28446 2.29117 2.29716 2.31339 2.32408 2.32611 2.33663 2.34823 2.35255 2.35961 2.36216 2.38805 2.41181 2.42690 2.43817 2.45317 2.46558 2.47590 2.48500 2.49260 2.49444 2.49643 2.50275 2.51217 2.51886 2.52697 2.52933 2.53357 2.53792 2.54063 2.54421 2.55791 2.55918 2.56410 2.56879 2.57794 2.58418 2.59474 2.60364 2.61179 2.61696 2.62103 2.62504 2.62935 2.63820 2.63931 2.64411 2.65655 2.65935 2.66632 2.67112 2.68203 2.68538 2.68671 2.69476 2.70161 2.71217 2.72318 2.73277 2.74899 2.76121 2.76503 2.77188 2.77997 2.78401 2.78636 2.80248 2.80350 2.80605 2.81759 2.81925 2.82670 2.83644 2.84014 2.84677 2.84825 2.85199 2.85915 2.86329 2.86507 2.87153 2.87589 2.88585 2.89370 2.89926 2.90739 2.91675 2.92256 2.93229 2.93287 2.94975 2.95241 2.96091 2.96971 2.97776 2.98099 2.98823 3.00072 3.00366 3.00618 3.01784 3.02714 3.02971 3.03616 3.05521 3.06597 3.07579 3.08241 3.08522 3.09587 3.10108 3.11465 3.11755 3.14063 3.14315 3.14773 3.15597 3.16283 3.16672 3.17153 3.19878 3.20601 3.21160 3.23570 3.25131 3.25470 3.26425 3.27166 3.27776 3.31065 3.32138 3.32224 3.33630 3.34293 3.36598 3.38104 3.39759 3.40799 3.41563 3.42088 3.44132 3.45748 3.48275 3.50406 3.51350 3.58359 3.59308 3.59735 3.62108 3.64463 3.65632 3.70506 3.72388 3.74560 3.76362 3.77843 3.78292 3.79157 3.80544 3.81160 3.81440 3.83036 3.83463 3.83574 3.84001 3.84805 3.85687 3.86277 3.87497 3.90211 3.92160 3.94895 3.95912 3.97784 3.99728 4.00950 4.03625 4.06726 4.08991 4.10378 4.11380 4.14750 4.16804 4.18658 4.21499 4.23081 4.25287 4.27777 4.28420 4.30094 4.35891 4.43946 4.63167 4.85271 5.00288 5.02534 5.03532 5.05251 5.09309 5.10255 5.10734 5.11518 5.11839 5.13258 5.16347 5.21971 5.23377 5.25745 5.25975 5.28007 5.29917 5.36062 5.41415 5.42637 5.43824 5.47126 5.60393 5.66654 5.74675 5.80042 5.85371 5.88918 5.92482 8.18545 17.36558 17.45425 17.51721 23.60637 23.76758 23.78683 23.82413 23.86486 23.87265 23.89619 23.91129 23.91574 23.92617 23.93493 23.94235 23.96727 23.97866 24.00521 24.01221 24.02471 24.05781 24.07687 24.10483 24.16564 35.53025 35.58241 49.88970 49.89847 49.91963 49.93326 49.93987 49.98742 50.00235 50.00644 50.01321 189.30780</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="61">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">S O O O O O O O O O N N 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="61">0.980357 -0.139594 0.039827 -0.221661 -0.275895 -0.349424 -0.118377 -0.309238 -0.163737 -0.277753 0.479762 -0.246090 -0.048994 0.063394 -0.155042 -0.535007 0.556367 -0.010250 -0.101968 -0.588114 -0.269293 -0.628853 -0.008377 -0.322784 -0.739821 -0.288389 0.144581 -0.547619 -0.324456 -0.825126 -0.253203 0.153797 -0.210767 0.176758 0.198633 0.194440 0.232056 0.196775 0.196280 0.191445 0.178296 0.265078 0.259435 0.252779 0.223696 0.226131 0.233380 0.152233 0.173828 0.166063 0.177701 0.184407 0.190932 0.196556 0.239066 0.165198 0.152299 0.149181 0.188566 0.189354 0.191180</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.58841769e-01 3.07774145e+00 -1.56734007e+00</array>
                  </module>
               </property>
               <property dictRef="cc:forces">
                  <scalar dictRef="cc:linkToAtoms">./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999']</scalar>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4371 7.8228 -3.9838</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.1108</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-181.2746 -196.1178 -227.1705</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">30.8669 39.9447 -6.1693</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.2464 5.4032 -25.6495 30.8669 39.9447 -6.1693</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.6193 94.7994 -106.0850 -29.1628 68.7609 -65.8385 6.3055 33.4123 -38.5653 -56.8424</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12602.8775 -3830.6936 -3599.6338 941.1254 979.0797 596.4677 -118.4244 165.5171 101.5513 -2980.3543 -2988.4979 -1128.0408 -156.0737 132.0922 81.6920</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
                  <array dataType="xsd:string" delimiter="|" size="769">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)</array>
               </property>
               <property dictRef="cc:virtualorbs">
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                               delimiter="|"
                               dictRef="g:deriv"
                               size="108">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="128">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="128">4 4 5 5 25 25 4 4 4 5 5 5 15 15 15 26 26 16 16 16 27 27 21 21 21 32 32 32 27 27 31 31 31 29 29 29 33 33 32 32 32 21 23 12 12 23 23 12 12 12 21 21 21 11 11 16 16 22 22 14 14 22 22 14 14 14 16 16 16 13 13 19 19 13 13 18 18 1 1 20 20 1 1 16 16 21 21 24 24 18 18 24 24 18 18 21 21 14 14 34 34 11 11 11 39 39 39 40 40 40 2 2 2 45 45 45 46 46 46 3 3 3 7 7 7 47 47 47</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="128">1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 11 11 11 11 11 11 11 11 11 11 11 11 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 17 17 17 19 19 19 19 23 23 23 23 23 23 23 23 23 26 26 26 26 26 26 26 26 26 27 27 27 27 27 27 27 27 27</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="128">15 15 15 15 15 15 25 25 25 25 25 25 25 25 25 16 16 26 26 26 21 21 27 27 27 27 27 27 32 32 29 29 29 31 31 31 32 32 33 33 33 12 12 21 21 21 21 23 23 23 23 23 23 24 24 14 14 14 14 16 16 16 16 22 22 22 22 22 22 18 18 18 18 19 19 19 19 16 16 16 16 20 20 20 20 18 18 18 18 21 21 21 21 24 24 24 24 20 20 20 20 28 28 28 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 30 30 30 30 30 30 30 30 30</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="128">16 20 16 20 16 20 42 43 44 42 43 44 42 43 44 13 15 29 45 46 11 17 7 30 47 3 30 47 9 10 26 51 52 56 57 58 7 10 59 60 61 24 24 3 17 3 17 28 39 40 28 39 40 17 41 18 19 18 19 2 15 2 15 36 37 38 36 37 38 6 17 6 17 20 34 20 34 2 13 2 13 19 35 19 35 6 14 6 14 3 11 3 11 12 41 12 41 15 35 15 35 48 49 50 48 49 50 48 49 50 8 51 52 8 51 52 8 51 52 53 54 55 53 54 55 53 54 55</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="128">175.8198 -6.2543 -56.9359 120.99 60.5228 -121.5513 61.5724 -178.728 -57.3897 -66.2385 53.4611 174.7994 176.2078 -64.0927 57.2456 -77.8449 105.0711 173.9553 -65.293 54.4342 -108.8875 75.2145 79.0152 -164.5011 -40.2514 -95.8548 147.7958 23.8764 -177.3456 2.5629 -177.8539 -56.6284 62.8134 -179.6828 61.0237 -60.3828 -179.0138 1.078 -62.2418 178.7222 59.6813 -0.8466 -179.8136 -176.6281 0.1617 2.2489 179.0387 -57.1759 65.2388 -179.1344 124.0391 -113.5462 2.0806 1.2117 179.4881 -178.8528 2.4672 2.8972 -175.7828 -179.239 -2.1936 -0.941 176.1045 151.9356 -88.4938 31.6089 -26.2732 93.2975 -146.5998 -119.7488 60.7411 58.9921 -120.518 -1.2165 179.3039 -179.9551 0.5653 -4.3404 178.5648 177.8036 0.7088 -177.2902 2.284 0.606 -179.8198 -168.1348 11.3626 14.242 -166.2606 -1.1839 -177.484 176.8396 0.5395 177.0303 -1.1026 -1.1128 -179.2457 -0.359 -179.9312 179.1188 -0.4535 -58.8755 -178.1936 62.5927 -179.3281 61.3538 -57.86 60.2551 -59.063 -178.2767 67.1362 -54.1412 -172.4144 -51.8979 -173.1752 68.5516 -172.9337 65.789 -52.4842 -177.9232 -57.682 62.7161 -60.977 59.2642 179.6623 60.1535 -179.6053 -59.2072</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="128">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                  </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="177">0.00142 0.00177 0.00207 0.00269 0.00299 0.00314 0.00328 0.00401 0.00453 0.00557 0.00575 0.00660 0.00775 0.00796 0.01008 0.01147 0.01194 0.01545 0.01730 0.01835 0.01927 0.02063 0.02192 0.02346 0.02380 0.02585 0.02736 0.03152 0.03389 0.03793 0.04072 0.04108 0.04212 0.04269 0.04272 0.04292 0.04334 0.04450 0.04556 0.04752 0.04773 0.04953 0.05198 0.05526 0.05771 0.05854 0.05903 0.06580 0.06628 0.07595 0.08157 0.08236 0.08237 0.08453 0.08546 0.08758 0.08973 0.09232 0.09781 0.10165 0.10836 0.10926 0.11390 0.11657 0.12125 0.12167 0.12177 0.12242 0.12396 0.12411 0.12469 0.12638 0.12724 0.12972 0.13268 0.13703 0.13912 0.14130 0.14694 0.15265 0.15364 0.15853 0.16011 0.16320 0.16756 0.17176 0.17342 0.18011 0.18100 0.18572 0.18592 0.18767 0.18830 0.18917 0.19017 0.19455 0.19969 0.20856 0.21120 0.21303 0.21648 0.21848 0.22026 0.22985 0.23062 0.23275 0.23505 0.24124 0.24307 0.24593 0.24928 0.24980 0.25558 0.27619 0.28389 0.28520 0.28937 0.29514 0.30628 0.30740 0.31226 0.31367 0.31893 0.31987 0.32110 0.32606 0.32714 0.32801 0.33388 0.33598 0.33704 0.33834 0.33932 0.33937 0.33993 0.34044 0.34175 0.34197 0.34322 0.34512 0.34538 0.34647 0.34666 0.34722 0.34829 0.34855 0.35309 0.35365 0.35439 0.35701 0.35923 0.36102 0.36182 0.36509 0.36735 0.37243 0.38990 0.39183 0.39469 0.41015 0.41056 0.44269 0.44932 0.46298 0.47026 0.47848 0.49237 0.50271 0.51494 0.51870 0.52157 0.53186 0.55700 0.71750 0.82354 0.84627 1.15121</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 76.73 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">0.00049469 0.00000012</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000009 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="298">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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</array>
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                  <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">935</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">902</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">902</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1426</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">935</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3999.2514491944</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  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">-0.0834650170</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">Matrix inversion</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H28N2O9S</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">0.1974668 0.0724164 0.0701698</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= 902 RedAO= T EigKep= 1.27D-06 NBF= 902</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 897 1.00D-06 EigRej= 9.17D-07 NBFU= 897</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= 924 919 920 924 924 MxSgAt= 61 MxSgA2= 61.</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">-2002.30979637772</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.30979637763</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000088</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">-2002.30979638</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">2</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.995395119578e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.269338288269e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.696489885466e+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= 11324620800 LenX= 11322854581 LenY= 11321979421</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=    61.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     62 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=11111111111</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778)</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="3">Direct CPHF calculation.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to electric field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">with respect to dipole field.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">Differentiating once with respect to nuclear coordinates.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">18984 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= 11324620800 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 72.</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= 850000000 NMat= 72 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 186 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 0 Test12= 9.84D-14 1.00D-09 XBig12= 2.92D+02 5.57D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 72 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 1 Test12= 9.84D-14 1.00D-09 XBig12= 5.64D+01 1.71D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 2 Test12= 9.84D-14 1.00D-09 XBig12= 4.57D-01 6.95D-02.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 3 Test12= 9.84D-14 1.00D-09 XBig12= 2.02D-03 4.32D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">183 vectors produced by pass 4 Test12= 9.84D-14 1.00D-09 XBig12= 6.81D-06 1.77D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">158 vectors produced by pass 5 Test12= 9.84D-14 1.00D-09 XBig12= 1.45D-08 6.18D-06.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">61 vectors produced by pass 6 Test12= 9.84D-14 1.00D-09 XBig12= 2.06D-11 2.61D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">4 vectors produced by pass 7 Test12= 9.84D-14 1.00D-09 XBig12= 2.78D-14 1.68D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 2.13D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1138 with 186 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 452.82 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">486.141 -32.907 439.830 -30.891 -24.964 432.493</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">470.955 -29.234 460.071 -32.470 -33.264 453.519</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">PT170132.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-19T16:44:32.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-89.06547 -19.19099 -19.18921 -19.18422 -19.15731 -19.13421 -19.13353 -19.13043 -19.12999 -19.12713 -14.40707 -14.34844 -10.36893 -10.30519 -10.29068 -10.28401 -10.25871 -10.22478 -10.22427 -10.22378 -10.21792 -10.21402 -10.21099 -10.20872 -10.20606 -10.20587 -10.20358 -10.20011 -10.19364 -10.18998 -10.16770 -10.16693 -10.16047 -8.12978 -6.09267 -6.09152 -6.09047 -1.16903 -1.12168 -1.11872 -1.07538 -1.07437 -1.05749 -1.05481 -1.04571 -1.03807 -1.01570 -0.88927 -0.86540 -0.82835 -0.81474 -0.79355 -0.78656 -0.77704 -0.75946 -0.75385 -0.73668 -0.70832 -0.69322 -0.67637 -0.66447 -0.65592 -0.64730 -0.62658 -0.62119 -0.60252 -0.60083 -0.59010 -0.57368 -0.56471 -0.55857 -0.53710 -0.52763 -0.52445 -0.51632 -0.51601 -0.49813 -0.49601 -0.49501 -0.49403 -0.48584 -0.47970 -0.47933 -0.46866 -0.46424 -0.46034 -0.45566 -0.44685 -0.44192 -0.43897 -0.43721 -0.43607 -0.43190 -0.42905 -0.42749 -0.42280 -0.42087 -0.41014 -0.40634 -0.40305 -0.39755 -0.39120 -0.38820 -0.38586 -0.38243 -0.37876 -0.37641 -0.37436 -0.37205 -0.36202 -0.35625 -0.35276 -0.34696 -0.34204 -0.33931 -0.33421 -0.32907 -0.32114 -0.32040 -0.31415 -0.30955 -0.30332 -0.28473 -0.27522 -0.27121 -0.26951 -0.26305 -0.26044</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="769">-0.07777 -0.04121 -0.02848 -0.00762 0.00298 0.00729 0.01034 0.01145 0.01753 0.02037 0.02562 0.02632 0.02998 0.03234 0.03442 0.03756 0.04193 0.04362 0.04530 0.04669 0.05146 0.05221 0.05642 0.05903 0.06224 0.06456 0.06777 0.06867 0.07022 0.07290 0.07552 0.07579 0.07994 0.08062 0.08335 0.08660 0.09206 0.09419 0.09526 0.09668 0.09909 0.10058 0.10387 0.10539 0.10831 0.11026 0.11458 0.11673 0.11943 0.12054 0.12196 0.12436 0.12633 0.13111 0.13140 0.13383 0.13925 0.13982 0.14062 0.14205 0.14593 0.14879 0.14925 0.15041 0.15353 0.15834 0.16106 0.16324 0.16655 0.16853 0.17144 0.17306 0.17394 0.17525 0.17690 0.18038 0.18143 0.18272 0.18573 0.18800 0.19034 0.19279 0.19409 0.19586 0.20096 0.20292 0.20497 0.20657 0.20909 0.21078 0.21136 0.21535 0.21813 0.22042 0.22119 0.22409 0.22472 0.22718 0.23017 0.23191 0.23362 0.23631 0.23788 0.23952 0.24027 0.24111 0.24647 0.24714 0.25020 0.25172 0.25535 0.25595 0.25761 0.25903 0.25990 0.26284 0.26757 0.26797 0.27254 0.27359 0.27563 0.27675 0.27803 0.28194 0.28218 0.28648 0.28955 0.29062 0.29505 0.29653 0.29981 0.30166 0.30265 0.30477 0.30810 0.30986 0.31232 0.31633 0.31774 0.32118 0.32290 0.32869 0.32935 0.33065 0.33238 0.33583 0.33643 0.34024 0.34136 0.34760 0.34924 0.35172 0.35364 0.35485 0.35694 0.35779 0.36451 0.36604 0.36920 0.37070 0.37444 0.37604 0.38123 0.38499 0.38619 0.38834 0.39135 0.39229 0.39650 0.40116 0.40186 0.40637 0.40791 0.41145 0.41266 0.42098 0.42170 0.42558 0.42891 0.43622 0.43863 0.43905 0.44160 0.44950 0.45408 0.45790 0.46068 0.46764 0.47020 0.47900 0.48053 0.48472 0.48634 0.48919 0.49601 0.50094 0.50417 0.50590 0.51048 0.52046 0.52712 0.52811 0.52916 0.53543 0.54129 0.54302 0.54628 0.55230 0.55514 0.55897 0.56195 0.56913 0.57683 0.57890 0.58131 0.58453 0.59068 0.59358 0.59775 0.60043 0.60785 0.61460 0.61854 0.62288 0.62752 0.63359 0.63569 0.64206 0.64527 0.64931 0.64992 0.65316 0.65555 0.66077 0.66189 0.66970 0.67533 0.67782 0.67919 0.68443 0.68835 0.69241 0.69830 0.70074 0.70397 0.70645 0.70835 0.71514 0.71792 0.72301 0.72591 0.73077 0.73348 0.73690 0.74020 0.74075 0.74551 0.74758 0.75247 0.75670 0.76084 0.76400 0.76635 0.77063 0.77400 0.78381 0.78528 0.78794 0.79544 0.79695 0.80392 0.80585 0.81233 0.81703 0.82326 0.82526 0.83262 0.83512 0.84172 0.85623 0.85969 0.86749 0.87518 0.88238 0.89150 0.89884 0.90414 0.91416 0.92182 0.92652 0.93198 0.93694 0.94948 0.95068 0.95581 0.96073 0.96948 0.97295 0.98064 0.98472 0.98725 0.99043 0.99964 1.00623 1.00935 1.01832 1.02054 1.02511 1.03260 1.03668 1.04045 1.04678 1.05481 1.05691 1.06053 1.06456 1.07793 1.07982 1.08635 1.09207 1.09798 1.10177 1.11147 1.11537 1.11807 1.12348 1.12814 1.13826 1.14245 1.14615 1.15491 1.16000 1.16875 1.17880 1.18026 1.18807 1.19061 1.19274 1.19809 1.19925 1.20217 1.21059 1.21924 1.22627 1.23063 1.23760 1.24056 1.24152 1.25069 1.25108 1.26303 1.27323 1.27973 1.28756 1.29681 1.30070 1.30269 1.30980 1.31135 1.32305 1.33212 1.33989 1.34441 1.34979 1.35608 1.36398 1.37261 1.37705 1.38565 1.39512 1.40162 1.40276 1.42662 1.43663 1.43761 1.45302 1.45477 1.45986 1.46515 1.47214 1.47956 1.48868 1.49057 1.49636 1.50249 1.50657 1.51341 1.52292 1.53160 1.53954 1.54553 1.55010 1.55401 1.55779 1.55991 1.56383 1.56858 1.57079 1.57354 1.58262 1.58644 1.58949 1.59215 1.59602 1.60317 1.60735 1.61474 1.61801 1.62328 1.62507 1.63098 1.64225 1.64340 1.64996 1.65522 1.66229 1.66687 1.67047 1.67641 1.67670 1.68338 1.68445 1.69326 1.69458 1.69756 1.70075 1.70491 1.71287 1.71317 1.71901 1.72700 1.72895 1.73812 1.74452 1.74807 1.75461 1.75868 1.76156 1.76967 1.77497 1.77653 1.77859 1.79146 1.79203 1.79667 1.80063 1.80639 1.81205 1.81804 1.81946 1.82713 1.83720 1.83870 1.85235 1.85591 1.86546 1.86894 1.87358 1.88424 1.88788 1.89528 1.91079 1.91591 1.91744 1.92396 1.93121 1.93957 1.95289 1.95437 1.96918 1.97845 1.98891 1.99322 1.99689 2.00515 2.00934 2.01326 2.01707 2.02189 2.03207 2.04323 2.04940 2.06038 2.06649 2.06687 2.08203 2.09762 2.10071 2.10746 2.11686 2.12143 2.13061 2.13234 2.14551 2.15584 2.16100 2.17061 2.17436 2.18211 2.18392 2.19463 2.19824 2.21397 2.21905 2.23685 2.24001 2.24406 2.25553 2.26283 2.28446 2.29117 2.29716 2.31339 2.32408 2.32611 2.33663 2.34823 2.35255 2.35961 2.36216 2.38805 2.41181 2.42690 2.43817 2.45317 2.46558 2.47590 2.48500 2.49260 2.49444 2.49643 2.50275 2.51217 2.51886 2.52697 2.52933 2.53357 2.53792 2.54063 2.54421 2.55791 2.55918 2.56410 2.56879 2.57794 2.58418 2.59474 2.60364 2.61179 2.61696 2.62103 2.62504 2.62935 2.63820 2.63931 2.64411 2.65655 2.65935 2.66632 2.67112 2.68203 2.68538 2.68671 2.69476 2.70161 2.71217 2.72318 2.73277 2.74899 2.76121 2.76503 2.77188 2.77997 2.78401 2.78636 2.80248 2.80350 2.80605 2.81759 2.81925 2.82670 2.83644 2.84014 2.84677 2.84825 2.85199 2.85915 2.86329 2.86507 2.87153 2.87589 2.88585 2.89370 2.89926 2.90739 2.91675 2.92256 2.93229 2.93287 2.94975 2.95241 2.96091 2.96971 2.97776 2.98099 2.98823 3.00072 3.00366 3.00618 3.01784 3.02714 3.02971 3.03616 3.05521 3.06597 3.07579 3.08241 3.08522 3.09587 3.10108 3.11465 3.11755 3.14063 3.14315 3.14773 3.15597 3.16283 3.16672 3.17153 3.19878 3.20601 3.21160 3.23570 3.25131 3.25470 3.26425 3.27166 3.27776 3.31065 3.32138 3.32224 3.33630 3.34293 3.36598 3.38104 3.39759 3.40799 3.41563 3.42088 3.44132 3.45748 3.48275 3.50406 3.51350 3.58359 3.59308 3.59735 3.62108 3.64463 3.65632 3.70506 3.72388 3.74560 3.76362 3.77843 3.78292 3.79157 3.80544 3.81160 3.81440 3.83036 3.83463 3.83574 3.84001 3.84805 3.85687 3.86277 3.87497 3.90211 3.92160 3.94895 3.95912 3.97784 3.99728 4.00950 4.03625 4.06726 4.08991 4.10378 4.11380 4.14750 4.16804 4.18658 4.21499 4.23081 4.25287 4.27777 4.28420 4.30094 4.35891 4.43946 4.63167 4.85271 5.00288 5.02534 5.03532 5.05251 5.09309 5.10255 5.10734 5.11518 5.11839 5.13258 5.16347 5.21971 5.23377 5.25745 5.25975 5.28007 5.29917 5.36062 5.41415 5.42637 5.43824 5.47126 5.60393 5.66654 5.74675 5.80042 5.85371 5.88918 5.92482 8.18545 17.36558 17.45425 17.51721 23.60637 23.76758 23.78683 23.82413 23.86486 23.87265 23.89619 23.91129 23.91574 23.92617 23.93493 23.94235 23.96727 23.97866 24.00521 24.01221 24.02471 24.05781 24.07687 24.10483 24.16564 35.53025 35.58241 49.88970 49.89847 49.91963 49.93326 49.93987 49.98742 50.00235 50.00644 50.01321 189.30780</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="61">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="61">S O O O O O O O O O N N 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 H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="61">0.980357 -0.139594 0.039827 -0.221661 -0.275895 -0.349424 -0.118377 -0.309238 -0.163737 -0.277753 0.479762 -0.246090 -0.048994 0.063394 -0.155042 -0.535007 0.556367 -0.010250 -0.101968 -0.588114 -0.269293 -0.628853 -0.008377 -0.322784 -0.739821 -0.288389 0.144581 -0.547619 -0.324456 -0.825126 -0.253203 0.153797 -0.210767 0.176758 0.198633 0.194440 0.232056 0.196775 0.196280 0.191445 0.178296 0.265078 0.259435 0.252779 0.223696 0.226131 0.233380 0.152233 0.173828 0.166062 0.177701 0.184407 0.190932 0.196556 0.239066 0.165198 0.152299 0.149181 0.188566 0.189354 0.191180</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="33">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="33">S O O O O O O O O O N N 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="33">0.980357 -0.139594 0.039827 -0.221661 -0.275895 -0.349424 -0.118377 -0.309238 -0.163737 -0.277753 0.479762 -0.246090 -0.048994 0.063394 -0.155042 -0.535007 0.556367 -0.010250 0.074790 -0.389481 -0.269293 -0.005582 0.379348 -0.144488 0.037471 0.161438 0.377961 -0.055495 0.037653 -0.198572 0.213475 0.153797 0.358332</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.dipole">
                     <array cmlx:templateRef="dipole"
                            dataType="xsd:double"
                            dictRef="x:d"
                            size="3">-9.58841743e-01 3.07774144e+00 -1.56734004e+00</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.86140796e+02 -3.29065304e+01 4.39830015e+02 -3.08908397e+01 -2.49642688e+01 4.32492739e+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">-6.1717 -2.1795 -0.0012 0.0006 0.0009 6.9648 17.7561 18.3458 28.8100</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="177">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
                               size="177">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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="177">17.1215 18.1597 28.7857 31.6192 38.2194 49.2907 52.1551 61.6639 69.5774 76.1569 85.6606 93.9683 98.0909 107.4315 115.0856 135.0580 142.1283 150.9305 155.5504 160.3854 172.3139 177.2656 180.2222 191.0140 195.8622 206.2451 214.0524 223.6297 227.7661 232.2124 240.9421 257.5089 270.7060 272.4185 300.0564 311.0288 313.5885 324.2923 334.9412 339.9183 356.1626 357.6181 368.9248 398.8266 403.5700 426.3119 444.5821 473.4621 487.5424 493.0894 510.7981 540.9293 558.9379 570.0613 588.1711 597.4884 638.9399 660.1629 677.8036 683.0245 720.2836 729.6421 737.5123 774.4449 780.2271 796.3738 798.3140 814.2148 831.9002 843.2065 858.7463 865.7638 870.8395 896.6707 899.5018 912.1064 929.3457 964.4732 981.2806 985.7417 989.3060 994.9584 1023.4918 1035.1435 1038.3750 1054.2811 1055.2413 1060.7245 1077.8170 1087.6618 1098.5408 1104.5732 1108.1366 1131.0886 1133.8317 1165.3462 1173.7782 1176.6957 1176.9369 1181.0762 1199.1547 1202.4360 1214.5355 1215.1331 1220.5495 1233.3620 1235.7846 1256.5644 1264.7796 1292.6840 1314.2326 1317.4526 1325.0975 1348.9718 1380.0043 1395.0823 1396.6336 1412.5935 1412.9382 1417.0799 1421.4696 1426.6950 1427.6406 1435.8382 1443.0812 1448.2359 1458.6477 1466.4231 1469.2003 1469.7085 1469.9936 1471.3688 1472.0608 1473.4733 1473.6140 1477.0508 1478.6867 1484.6420 1484.9358 1488.9550 1495.9615 1496.0753 1498.7603 1513.7537 1554.0298 1597.4384 1616.4801 1619.0434 1712.3357 2988.3690 2994.4663 3028.9913 3043.1126 3044.3951 3053.0889 3061.2811 3062.0077 3062.5278 3067.0950 3070.1301 3103.8170 3112.8861 3117.9930 3118.3209 3124.7424 3128.1712 3138.0399 3139.6879 3147.9665 3151.8971 3162.5479 3170.9726 3176.9751 3186.5718 3195.8283 3213.9644 3249.6502</array>
                        <array dataType="xsd:double" dictRef="cc:redmass" size="177">4.7124 5.0517 6.0663 5.7245 5.0058 4.6530 5.2027 6.9383 3.8080 3.3621 4.1738 2.3021 4.7242 5.3782 3.9847 4.7866 4.1595 2.3274 1.6158 2.8406 2.9190 3.5240 1.1889 3.0036 1.9294 4.0698 2.1269 1.2331 1.3095 1.6513 2.8687 2.9502 4.0907 3.4563 2.2401 4.2726 3.5833 4.2265 3.3316 3.5213 4.7427 3.8003 6.0282 5.0603 4.6706 5.8835 4.9674 6.2380 4.7024 4.8777 5.7238 3.8558 3.9488 5.5483 5.8394 4.4879 5.0367 5.1114 6.3113 4.5447 5.7741 6.3010 5.6843 5.3052 5.5539 3.2584 6.9724 1.2702 2.6845 1.9934 3.0537 4.7081 3.8601 3.1398 1.5175 4.4671 5.9724 2.6666 1.6113 1.4855 1.4104 1.7792 2.4982 2.9074 2.8218 2.7846 2.1443 3.7197 2.0810 2.2122 2.8917 2.7344 3.1815 2.5657 2.1086 2.8534 1.2667 1.9082 1.5032 11.1592 1.9775 2.6946 1.5798 1.5271 1.8575 4.7129 2.5225 3.9682 1.1802 3.7079 1.1866 4.5080 1.4044 1.1953 1.2640 1.3443 1.3527 1.2214 1.2708 1.2235 1.2232 1.4065 1.6099 1.0481 4.9562 1.9215 2.5100 1.2125 1.3319 1.1012 1.1439 1.0815 1.1100 1.0556 1.1098 1.0661 1.1473 1.1394 1.2436 1.2135 1.0963 1.2104 1.2122 3.2176 5.9834 7.5239 7.6518 9.0744 10.9580 1.0395 1.0504 1.1053 1.0396 1.1061 1.0385 1.0289 1.0384 1.0294 1.0578 1.0670 1.0970 1.1024 1.1024 1.1063 1.0940 1.1033 1.0950 1.0982 1.1092 1.1010 1.1069 1.0983 1.1077 1.1085 1.0900 1.0946 1.0983</array>
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                  <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;11;12;2;3;4;5;6;7;8;9;10;1;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/rA:61nS0O0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8791,-1.8523,-.2697;3.0274,.9432,.386;-1.5091,.7005,-.4758;3.944,-3.3315,-.21;3.8677,-1.2422,-1.618;-1.4116,-.7139,3.7457;-2.6696,-.7049,-1.9364;4.9682,2.1262,-1.3529;-4.6854,-1.3276,-2.3977;-3.9101,-1.7033,-.3026;-3.4063,1.7001,.4658;-4.0474,1.8511,1.6644;.9459,.4063,1.4805;.0659,-.6046,1.9013;2.3961,-1.3483,.6237;2.1151,.0107,.8115;-2.2251,.5197,1.9255;-1.2258,-.2808,2.6039;.3593,-1.9576,1.7127;1.5308,-2.3394,1.0746;-2.3178,.9172,.5826;.6945,1.8667,1.7557;-3.9056,2.3696,-.7407;-3.3514,1.1339,2.5291;5.2621,-1.1958,.6596;2.6772,1.662,-.8302;-1.5122,-.6004,-1.0862;-5.3482,2.0016,-1.0594;3.712,2.7311,-1.0514;-.292,-.6977,-1.9559;6.0052,3.0906,-1.5257;-3.7757,-1.2889,-1.4321;-5.9677,-1.9082,-2.0358;-.3378,-2.7101,2.0602;1.7661,-3.3842,.9229;1.6378,2.4105,1.8142;.0962,2.3233,.9626;.1596,2.0034,2.696;-3.8033,3.4457,-.5844;-3.2376,2.0789,-1.5492;-3.6447,1.0884,3.5668;6.1599,-1.5589,.1569;5.2038,-.1103,.6362;5.198,-1.5853,1.6753;2.6569,.9525,-1.6595;1.6932,2.1235,-.7242;-1.5634,-1.3693,-.318;-5.4612,.9264,-1.2053;-5.6443,2.5067,-1.982;-6.0232,2.3195,-.2632;3.8006,3.3605,-.1559;3.3843,3.3648,-1.8868;-.2882,-1.6639,-2.4616;-.296,.1023,-2.6987;.6006,-.6156,-1.3392;6.9198,2.5433,-1.7567;6.1553,3.6761,-.61;5.7741,3.7744,-2.3523;-5.8342,-2.9515,-1.7503;-6.575,-1.8308,-2.9338;-6.4148,-1.3413,-1.2194;</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=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/wate</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-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=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,6=200,9=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">Wavefunction tolpyralate CONF948 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">32 16 16 16 16 16 16 16 16 16 14 14 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 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="61">0 0 0 0 0 0 0 0 0 0 2 2 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 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">935</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">902</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">902</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1426</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">935</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3999.2514491944</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  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">-0.0834650170</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H28N2O9S</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">0.1974668 0.0724164 0.0701698</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= 902 RedAO= T EigKep= 1.27D-06 NBF= 902</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 897 1.00D-06 EigRej= 9.17D-07 NBFU= 897</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= 924 919 920 924 924 MxSgAt= 61 MxSgA2= 61.</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">-2002.30979637766</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2002.30979638</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">1.995395119483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.269338288234e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.696489885217e+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= 11324620800 LenX= 11322854581 LenY= 11321979421</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">PT744.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-19T16:46:10.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-89.06547 -19.19099 -19.18921 -19.18422 -19.15731 -19.13421 -19.13353 -19.13043 -19.12999 -19.12713 -14.40707 -14.34844 -10.36893 -10.30519 -10.29068 -10.28401 -10.25871 -10.22478 -10.22427 -10.22378 -10.21792 -10.21402 -10.21099 -10.20872 -10.20606 -10.20587 -10.20358 -10.20011 -10.19364 -10.18998 -10.16770 -10.16693 -10.16047 -8.12978 -6.09267 -6.09152 -6.09047 -1.16903 -1.12168 -1.11872 -1.07538 -1.07437 -1.05749 -1.05481 -1.04571 -1.03807 -1.01570 -0.88927 -0.86540 -0.82835 -0.81474 -0.79355 -0.78656 -0.77704 -0.75946 -0.75385 -0.73668 -0.70832 -0.69322 -0.67637 -0.66447 -0.65592 -0.64730 -0.62658 -0.62119 -0.60252 -0.60083 -0.59010 -0.57368 -0.56471 -0.55857 -0.53710 -0.52763 -0.52445 -0.51632 -0.51601 -0.49813 -0.49601 -0.49501 -0.49403 -0.48584 -0.47970 -0.47933 -0.46866 -0.46424 -0.46034 -0.45566 -0.44685 -0.44192 -0.43897 -0.43721 -0.43607 -0.43190 -0.42905 -0.42749 -0.42280 -0.42087 -0.41014 -0.40634 -0.40305 -0.39755 -0.39120 -0.38820 -0.38586 -0.38243 -0.37876 -0.37641 -0.37436 -0.37205 -0.36202 -0.35625 -0.35276 -0.34696 -0.34204 -0.33931 -0.33421 -0.32907 -0.32114 -0.32040 -0.31415 -0.30955 -0.30332 -0.28473 -0.27522 -0.27121 -0.26951 -0.26305 -0.26044</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="769">-0.07777 -0.04121 -0.02848 -0.00762 0.00298 0.00729 0.01034 0.01145 0.01753 0.02037 0.02562 0.02632 0.02998 0.03234 0.03442 0.03756 0.04193 0.04362 0.04530 0.04669 0.05146 0.05221 0.05642 0.05903 0.06224 0.06456 0.06777 0.06867 0.07022 0.07290 0.07552 0.07579 0.07994 0.08062 0.08335 0.08660 0.09206 0.09419 0.09526 0.09668 0.09909 0.10058 0.10387 0.10539 0.10831 0.11026 0.11458 0.11673 0.11943 0.12054 0.12196 0.12436 0.12633 0.13111 0.13140 0.13383 0.13925 0.13982 0.14062 0.14205 0.14593 0.14879 0.14925 0.15041 0.15353 0.15834 0.16106 0.16324 0.16655 0.16853 0.17144 0.17306 0.17394 0.17525 0.17690 0.18038 0.18143 0.18272 0.18573 0.18800 0.19034 0.19279 0.19409 0.19586 0.20096 0.20292 0.20497 0.20657 0.20909 0.21078 0.21136 0.21535 0.21813 0.22042 0.22119 0.22409 0.22472 0.22718 0.23017 0.23191 0.23362 0.23631 0.23788 0.23952 0.24027 0.24111 0.24647 0.24714 0.25020 0.25172 0.25535 0.25595 0.25761 0.25903 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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">S O O O O O O O O O N N 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="61">0.980357 -0.139594 0.039827 -0.221660 -0.275895 -0.349424 -0.118377 -0.309238 -0.163737 -0.277753 0.479762 -0.246090 -0.048995 0.063394 -0.155042 -0.535007 0.556367 -0.010250 -0.101968 -0.588114 -0.269293 -0.628853 -0.008377 -0.322784 -0.739821 -0.288389 0.144581 -0.547619 -0.324456 -0.825126 -0.253203 0.153797 -0.210767 0.176758 0.198633 0.194440 0.232056 0.196775 0.196280 0.191445 0.178296 0.265078 0.259435 0.252779 0.223696 0.226131 0.233380 0.152233 0.173828 0.166062 0.177701 0.184407 0.190932 0.196556 0.239066 0.165198 0.152299 0.149181 0.188566 0.189354 0.191180</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.4371 7.8228 -3.9838</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.1108</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-181.2746 -196.1178 -227.1705</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">30.8669 39.9447 -6.1693</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">20.2464 5.4032 -25.6495 30.8669 39.9447 -6.1693</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-49.6193 94.7993 -106.0850 -29.1628 68.7609 -65.8385 6.3055 33.4123 -38.5653 -56.8424</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-12602.8775 -3830.6935 -3599.6338 941.1254 979.0797 596.4677 -118.4244 165.5170 101.5513 -2980.3543 -2988.4979 -1128.0408 -156.0737 132.0922 81.6920</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="128">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE</scalar>
                           <formula concise="C 21.0 H 28.0 N 2.0 O 9.0 S 1.0" formalCharge="0">
                              <atomArray count="21.0 28.0 2.0 9.0 1.0" elementType="C H N O S"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2023-04-19T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Wavefunction tolpyralate CONF948 water</scalar>
                        <list dictRef="cc:molecule">
                           <list type="chargemult">
                              <scalar dataType="xsd:string" dictRef="x:formalCharge">0</scalar>
                              <scalar dataType="xsd:string" dictRef="x:spinMultiplicity">1</scalar>
                           </list>
                        </list>
                        <list dictRef="g:archive.namevalue">
                           <scalar dataType="xsd:string">Version=EM64L-G16RevC.01</scalar>
                           <scalar dataType="xsd:string">State=1-A</scalar>
                           <scalar dataType="xsd:string">HF=-2002.3097964</scalar>
                           <scalar dataType="xsd:string">RMSD=3.795e-09</scalar>
                           <scalar dataType="xsd:string">Dipole=-1.3307419,-3.3239821,0.1693898</scalar>
                           <scalar dataType="xsd:string">Quadrupole=14.6250734,5.7644065,-20.38948,-10.3327848,-34.8265666,9.0420946</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C21H28N2O9S1)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="S" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">4.0734188898</scalar>
                           <scalar dataType="xsd:string">1.1164223477</scalar>
                           <scalar dataType="xsd:string">1.0849572666</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.0190677872</scalar>
                           <scalar dataType="xsd:string">-1.0754866062</scalar>
                           <scalar dataType="xsd:string">-0.6626644961</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.5238450508</scalar>
                           <scalar dataType="xsd:string">-0.7072737839</scalar>
                           <scalar dataType="xsd:string">0.1169595861</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
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                            dictRef="x:x"
                            size="61">13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 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">935</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">902</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">902</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1426</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">935</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3999.2514491944</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  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">-0.0834650170</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H28N2O9S</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">0.1974668 0.0724164 0.0701698</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= 902 RedAO= T EigKep= 1.27D-06 NBF= 902</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 897 1.00D-06 EigRej= 9.17D-07 NBFU= 897</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= 924 919 920 924 924 MxSgAt= 61 MxSgA2= 61.</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">-2002.30979637766</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2002.30979638</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">1.995395119483e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.269338288234e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.696489885217e+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= 11324620800 LenX= 11322854581 LenY= 11321979421</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">3.9916</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">310.61</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0135</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">122</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10967</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">123</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.33592</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">124</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.29051</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">125</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.32709</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">126</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.34864</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14737</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-2002.16310859</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">4.2589</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">291.12</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0292</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">126</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12638</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15634</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.65825</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">4.3808</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">283.02</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1610</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">123</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13870</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.66619</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14423</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">4.6722</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">265.36</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.1345</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">124</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.60335</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">125</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.31290</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">126</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14749</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">4.7984</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">258.39</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0014</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">124</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11749</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">125</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.46353</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">126</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.50435</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">4.8337</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">256.50</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0653</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">123</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.55659</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">124</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11457</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">125</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19520</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">126</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.26458</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13180</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11550</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">5.1999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">238.44</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0423</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">123</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11583</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">124</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13028</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">125</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14047</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">126</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11895</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.60276</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.18229</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">5.2728</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">235.14</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0200</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">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13345</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">122</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.46650</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">123</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14114</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">123</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.23832</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">124</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.12498</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">125</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12918</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">125</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.17378</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">126</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.25164</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18852</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">5.3834</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">230.31</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0227</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">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.39051</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">122</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.28250</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">127</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.47713</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">5.4318</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">228.26</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0193</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">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.14499</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">122</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">129</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.34991</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">123</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10604</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">124</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19793</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">125</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.32518</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">126</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.36739</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">130</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11248</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">128</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">131</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.13394</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT38740.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-19T18:07:00.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                     <module cmlx:templateRef="l601.state">
                        <scalar dataType="xsd:string" dictRef="g:l601.state">1-A.</scalar>
                     </module>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:serial">1</scalar>
                     <list cmlx:templateRef="row">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="61">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">S O O O O O O O O O N N 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="61">0.980357 -0.139594 0.039827 -0.221660 -0.275895 -0.349424 -0.118377 -0.309238 -0.163737 -0.277753 0.479762 -0.246090 -0.048995 0.063394 -0.155042 -0.535007 0.556367 -0.010250 -0.101968 -0.588114 -0.269293 -0.628853 -0.008377 -0.322784 -0.739821 -0.288389 0.144581 -0.547619 -0.324456 -0.825126 -0.253203 0.153797 -0.210767 0.176758 0.198633 0.194440 0.232056 0.196775 0.196280 0.191445 0.178296 0.265078 0.259435 0.252779 0.223696 0.226131 0.233380 0.152233 0.173828 0.166062 0.177701 0.184407 0.190932 0.196556 0.239066 0.165198 0.152299 0.149181 0.188566 0.189354 0.191180</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
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                        x3="-5.64429"
                        y3="2.506656"
                        z3="-1.981958">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-6.023192"
                        y3="2.319503"
                        z3="-0.263204">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="3.800643"
                        y3="3.360534"
                        z3="-0.155947">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="3.384277"
                        y3="3.364821"
                        z3="-1.886786">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="-0.288247"
                        y3="-1.663892"
                        z3="-2.461614">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="-0.296037"
                        y3="0.102257"
                        z3="-2.698748">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a55"
                        x3="0.600634"
                        y3="-0.615592"
                        z3="-1.339228">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a56"
                        x3="6.919837"
                        y3="2.543257"
                        z3="-1.756701">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a57"
                        x3="6.155264"
                        y3="3.676095"
                        z3="-0.61001">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a58"
                        x3="5.774139"
                        y3="3.774398"
                        z3="-2.35225">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a59"
                        x3="-5.834224"
                        y3="-2.95152"
                        z3="-1.7503">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a60"
                        x3="-6.574967"
                        y3="-1.830758"
                        z3="-2.933798">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a61"
                        x3="-6.414805"
                        y3="-1.341328"
                        z3="-1.219395">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C21H28N2O9S"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">456.29769999999974</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/21C.2N.9O.S.28H">
                  <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;11;12;2;3;4;5;6;7;8;9;10;1;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/rA:61nS0O0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:3.8791,-1.8523,-.2697;3.0274,.9432,.386;-1.5091,.7005,-.4758;3.944,-3.3315,-.21;3.8677,-1.2422,-1.618;-1.4116,-.7139,3.7457;-2.6696,-.7049,-1.9364;4.9682,2.1262,-1.3529;-4.6854,-1.3276,-2.3977;-3.9101,-1.7033,-.3026;-3.4063,1.7001,.4658;-4.0474,1.8511,1.6644;.9459,.4063,1.4805;.0659,-.6046,1.9013;2.3961,-1.3483,.6237;2.1151,.0107,.8115;-2.2251,.5197,1.9255;-1.2258,-.2808,2.6039;.3593,-1.9576,1.7127;1.5308,-2.3394,1.0746;-2.3178,.9172,.5826;.6945,1.8667,1.7557;-3.9056,2.3696,-.7407;-3.3514,1.1339,2.5291;5.2621,-1.1958,.6596;2.6772,1.662,-.8302;-1.5122,-.6004,-1.0862;-5.3482,2.0016,-1.0594;3.712,2.7311,-1.0514;-.292,-.6977,-1.9559;6.0052,3.0906,-1.5257;-3.7757,-1.2889,-1.4321;-5.9677,-1.9082,-2.0358;-.3378,-2.7101,2.0602;1.7661,-3.3842,.9229;1.6378,2.4105,1.8142;.0962,2.3233,.9626;.1596,2.0034,2.696;-3.8033,3.4457,-.5844;-3.2376,2.0789,-1.5492;-3.6447,1.0884,3.5668;6.1599,-1.5589,.1569;5.2038,-.1103,.6362;5.198,-1.5853,1.6753;2.6569,.9525,-1.6595;1.6932,2.1235,-.7242;-1.5634,-1.3693,-.318;-5.4612,.9264,-1.2053;-5.6443,2.5067,-1.982;-6.0232,2.3195,-.2632;3.8006,3.3605,-.1559;3.3843,3.3648,-1.8868;-.2882,-1.6639,-2.4616;-.296,.1023,-2.6987;.6006,-.6156,-1.3392;6.9198,2.5433,-1.7567;6.1553,3.6761,-.61;5.7741,3.7744,-2.3523;-5.8342,-2.9515,-1.7503;-6.575,-1.8308,-2.9338;-6.4148,-1.3413,-1.2194;</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=/home/apulgar/almacen/pesticidas/27_herbicides/tolpyralate/gaussian/wate</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat</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=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-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=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">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">Single Point tolpyralate CONF948 water</scalar>
                  </module>
                  <module cmlx:templateRef="l101.redundantcoords">
                     <scalar cmlx:templateRef="redundant"
                             dataType="xsd:string"
                             dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <module cmlx:templateRef="l101.isotope2">
                     <array cmlx:templateRef="atom"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="61">32 16 16 16 16 16 16 16 16 16 14 14 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">31.9720718 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 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 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 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="61">0 0 0 0 0 0 0 0 0 0 2 2 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 1 1 1 1 1 1 1</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="61">13.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 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 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 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(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">1745</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">1547</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1547</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2236</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1745</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">128</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">128</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3999.2514491944</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">61</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">61</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  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">-0.0834650170</scalar>
                  </module>
                  <module cmlx:templateRef="l301.pcm.standard">
                     <scalar dataType="xsd:string" dictRef="g:model">PCM</scalar>
                     <scalar dataType="xsd:string" dictRef="g:atomicradii">SMD-Coulomb.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:polarcharges">Total charges</scalar>
                     <scalar dataType="xsd:string" dictRef="g:chargecompensation">None</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solutionmethod">On-the-fly selection</scalar>
                     <scalar dataType="xsd:string" dictRef="g:solvent">Water</scalar>
                     <scalar dataType="xsd:double" dictRef="g:eps">78.355300</scalar>
                     <scalar dataType="xsd:double" dictRef="g:epsinfinity">1.777849</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.stoich">
                     <scalar cmlx:templateRef="stoich"
                             dataType="xsd:string"
                             dictRef="g:stoichiometry">C21H28N2O9S</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">0.1974668 0.0724164 0.0701698</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= 1547 RedAO= T EigKep= 1.25D-06 NBF= 1547</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1540 1.00D-06 EigRej= 7.29D-07 NBFU= 1540</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= 1707 1696 1703 1707 1707 MxSgAt= 61 MxSgA2= 61.</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">-2002.31718654327</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46193981935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.144753276079</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.45942621466</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.002513604691</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46438765080</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.004961436141</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46449744505</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000109794255</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46451053443</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000013089379</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46451193651</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001402082</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46451215642</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000219909</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46451217715</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000020727</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46451217942</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002271</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46451217992</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000501</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46451217935</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000578</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-2002.46451217896</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000381</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">-2002.46451218</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">13</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.994778559702e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.269385019114e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.697419037994e+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= 11324620800 LenX= 11318500869 LenY= 11315454099</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">PT35578.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-04-19T19:21:14.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="128">-89.04740 -19.18946 -19.18800 -19.18248 -19.15579 -19.13352 -19.13144 -19.12863 -19.12829 -19.12528 -14.40514 -14.34673 -10.36420 -10.30211 -10.28754 -10.28051 -10.25519 -10.22245 -10.22205 -10.21921 -10.21586 -10.21216 -10.20872 -10.20592 -10.20396 -10.20358 -10.19885 -10.19704 -10.19082 -10.18728 -10.16583 -10.16499 -10.15912 -8.10591 -6.06857 -6.06838 -6.06771 -1.16433 -1.11442 -1.10762 -1.07129 -1.07020 -1.05327 -1.05056 -1.04113 -1.03540 -1.00554 -0.88560 -0.86243 -0.82482 -0.81021 -0.79069 -0.78307 -0.77252 -0.75749 -0.75115 -0.73424 -0.70599 -0.68919 -0.67460 -0.66162 -0.65373 -0.64397 -0.62426 -0.61781 -0.60032 -0.59688 -0.58791 -0.57132 -0.56244 -0.55616 -0.53239 -0.52400 -0.52259 -0.51407 -0.51255 -0.49627 -0.49401 -0.49175 -0.48837 -0.48300 -0.47776 -0.47506 -0.46739 -0.46302 -0.45803 -0.45410 -0.44522 -0.43999 -0.43725 -0.43506 -0.43446 -0.43023 -0.42758 -0.42556 -0.42112 -0.41893 -0.40823 -0.40514 -0.40206 -0.39652 -0.38995 -0.38698 -0.38454 -0.38128 -0.37761 -0.37537 -0.37281 -0.37034 -0.36132 -0.35512 -0.35147 -0.34582 -0.34087 -0.33859 -0.33362 -0.32821 -0.32029 -0.31933 -0.31319 -0.30825 -0.30176 -0.28303 -0.27392 -0.27053 -0.26863 -0.26171 -0.25900</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1412">-0.07651 -0.04051 -0.02740 -0.00689 0.00230 0.00869 0.00979 0.01186 0.01655 0.01965 0.02522 0.02532 0.02974 0.03198 0.03429 0.03627 0.04128 0.04269 0.04487 0.04552 0.05071 0.05121 0.05512 0.05808 0.06183 0.06386 0.06660 0.06737 0.06901 0.07162 0.07463 0.07491 0.07852 0.07951 0.08161 0.08478 0.09025 0.09270 0.09302 0.09602 0.09800 0.09841 0.10260 0.10302 0.10599 0.10863 0.11372 0.11454 0.11785 0.11796 0.11961 0.12212 0.12401 0.12830 0.12895 0.13151 0.13629 0.13695 0.13782 0.13963 0.14290 0.14563 0.14668 0.14813 0.15078 0.15588 0.15747 0.16054 0.16427 0.16541 0.16683 0.17015 0.17071 0.17104 0.17396 0.17735 0.17801 0.17899 0.18249 0.18356 0.18642 0.18895 0.18967 0.19139 0.19564 0.19833 0.19969 0.20227 0.20351 0.20495 0.20559 0.21094 0.21186 0.21514 0.21764 0.21833 0.21865 0.22041 0.22328 0.22612 0.22661 0.22969 0.23293 0.23384 0.23438 0.23481 0.24035 0.24113 0.24419 0.24630 0.24699 0.24839 0.24980 0.25033 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1.95166 1.95334 1.95854 1.96016 1.97331 1.97741 1.98309 1.98817 1.98978 1.99396 1.99757 2.00267 2.00753 2.01388 2.02338 2.02679 2.03012 2.03725 2.04596 2.05069 2.05608 2.05847 2.06796 2.07003 2.07894 2.08838 2.09015 2.09092 2.09940 2.10519 2.10817 2.11365 2.11866 2.12087 2.13117 2.13854 2.14116 2.14320 2.15004 2.15255 2.16105 2.16431 2.17082 2.17365 2.17794 2.18222 2.18912 2.19135 2.20191 2.20745 2.20834 2.21354 2.21805 2.22585 2.22841 2.23242 2.24073 2.25006 2.25541 2.26022 2.26221 2.27066 2.27555 2.28750 2.29031 2.29746 2.30204 2.30467 2.31434 2.32128 2.32802 2.33803 2.35103 2.35788 2.36387 2.36812 2.37782 2.38729 2.39195 2.39903 2.40674 2.41498 2.42118 2.43187 2.44085 2.44242 2.44885 2.45802 2.47181 2.47495 2.48622 2.49216 2.50284 2.50852 2.51718 2.53007 2.53940 2.54497 2.54964 2.56646 2.57302 2.57806 2.59352 2.60579 2.62458 2.63167 2.64647 2.65332 2.66246 2.67816 2.71097 2.71798 2.73471 2.73653 2.74347 2.74812 2.76673 2.77038 2.77396 2.78333 2.79248 2.79680 2.79778 2.80430 2.81094 2.81727 2.82541 2.82703 2.83342 2.83718 2.83914 2.85765 2.85984 2.86670 2.87223 2.88279 2.89033 2.89772 2.89828 2.90506 2.91834 2.92166 2.92340 2.92710 2.93300 2.93759 2.94111 2.94257 2.94604 2.95323 2.95996 2.96218 2.96791 2.97433 2.97876 2.98103 2.98342 2.98958 3.00279 3.00451 3.00838 3.01225 3.02027 3.02108 3.02884 3.03364 3.03459 3.03826 3.04847 3.05157 3.05538 3.05749 3.06606 3.07201 3.07651 3.08817 3.09023 3.09817 3.10391 3.10555 3.11823 3.12601 3.12838 3.13283 3.13593 3.13926 3.14418 3.15163 3.15966 3.16375 3.16613 3.17102 3.17263 3.18132 3.18971 3.19452 3.19786 3.20397 3.20776 3.21197 3.21956 3.22475 3.23285 3.23385 3.24580 3.24947 3.25339 3.26279 3.26885 3.27298 3.28163 3.28336 3.29153 3.29472 3.29717 3.29974 3.30909 3.31246 3.31429 3.32226 3.32823 3.33094 3.33118 3.33360 3.34007 3.34651 3.35348 3.36214 3.36328 3.36691 3.37300 3.38105 3.38261 3.38920 3.39670 3.40153 3.40301 3.40849 3.41423 3.41668 3.42159 3.42642 3.43539 3.44065 3.44430 3.44875 3.45716 3.45902 3.46146 3.46882 3.47028 3.47727 3.48365 3.49008 3.49088 3.49923 3.50568 3.51388 3.51826 3.52270 3.52583 3.54150 3.54680 3.55303 3.55741 3.56209 3.56297 3.56577 3.57191 3.57643 3.58371 3.59015 3.59364 3.59721 3.60460 3.61174 3.61668 3.62136 3.62335 3.62492 3.62988 3.63618 3.64356 3.64911 3.65069 3.65735 3.66209 3.67305 3.68153 3.68464 3.68861 3.69575 3.69731 3.70191 3.71158 3.71209 3.73037 3.73099 3.73567 3.74050 3.74797 3.75015 3.76162 3.76590 3.77492 3.78581 3.78834 3.79407 3.80090 3.80357 3.80975 3.81756 3.83045 3.83372 3.84070 3.84254 3.85214 3.86290 3.86781 3.87217 3.88254 3.88511 3.88997 3.89746 3.90199 3.91184 3.91932 3.92673 3.93599 3.94750 3.95032 3.95578 3.97000 3.98198 3.98905 3.99177 3.99681 4.00516 4.02819 4.03397 4.03973 4.04558 4.06038 4.06814 4.07304 4.08767 4.10087 4.10691 4.12220 4.12825 4.13224 4.14785 4.15132 4.16683 4.18332 4.19310 4.20331 4.20796 4.21332 4.21595 4.23054 4.23913 4.24539 4.25699 4.26534 4.26608 4.27098 4.27388 4.27812 4.28405 4.28708 4.29029 4.29383 4.29989 4.30464 4.31182 4.32009 4.32719 4.32934 4.34587 4.35421 4.35627 4.35825 4.36321 4.37166 4.37314 4.38153 4.38508 4.39269 4.40030 4.40279 4.41570 4.41963 4.42139 4.42611 4.43218 4.43854 4.43942 4.44415 4.45079 4.46040 4.46388 4.46723 4.47371 4.47734 4.47903 4.48304 4.48966 4.49741 4.50184 4.50526 4.51351 4.51636 4.52238 4.52716 4.53320 4.54533 4.54977 4.55323 4.55959 4.56712 4.57243 4.58033 4.58888 4.59046 4.59878 4.60718 4.61735 4.61952 4.63009 4.64217 4.65407 4.65633 4.66756 4.67119 4.67735 4.68375 4.68582 4.69668 4.70006 4.70929 4.72374 4.72780 4.73590 4.74131 4.75029 4.75642 4.76095 4.76879 4.78225 4.79597 4.80502 4.82835 4.83535 4.84446 4.86831 4.87144 4.88693 4.92620 4.94347 4.97564 4.97763 4.99932 5.02531 5.03885 5.04392 5.05277 5.05301 5.05932 5.06463 5.06732 5.07316 5.07885 5.09034 5.09362 5.09582 5.10536 5.12411 5.13711 5.14150 5.15610 5.16305 5.17892 5.19282 5.19534 5.20732 5.21605 5.22916 5.24330 5.25665 5.25979 5.28465 5.29671 5.30259 5.30577 5.33619 5.34613 5.35536 5.36001 5.36454 5.38275 5.38750 5.39359 5.40658 5.41792 5.42923 5.43714 5.44769 5.45338 5.46705 5.47307 5.48483 5.50321 5.51587 5.53201 5.53829 5.54312 5.55736 5.56117 5.56791 5.57610 5.58835 5.60201 5.61304 5.62410 5.64617 5.65637 5.66150 5.67693 5.68274 5.68727 5.69316 5.70120 5.70817 5.71225 5.71568 5.71911 5.72921 5.73535 5.74460 5.75315 5.76445 5.78255 5.78611 5.79337 5.79705 5.80678 5.80926 5.82220 5.83313 5.84167 5.84628 5.85274 5.85958 5.86455 5.87279 5.87455 5.88460 5.89257 5.89705 5.90807 5.91799 5.92323 5.93809 5.94095 5.97417 5.98255 5.98724 6.03690 6.05732 6.08336 6.09250 6.13049 6.14049 6.14971 6.16420 6.18629 6.20606 6.23049 6.27409 6.32833 6.34163 6.39565 6.39768 6.40953 6.44319 6.44754 6.45329 6.51269 6.56481 6.59069 6.59835 6.62360 6.69780 6.82663 6.83329 6.87010 6.96028 7.06811 7.13768 7.15519 7.20868 7.21130 7.21854 7.22841 7.23904 7.24889 7.25443 7.25637 7.26546 7.26747 7.27005 7.27518 7.28770 7.29950 7.30381 7.31547 7.32369 7.33321 7.35874 7.37018 7.37584 7.38250 7.38957 7.40038 7.40456 7.41162 7.41515 7.42400 7.43348 7.45639 7.48212 7.49660 7.52303 7.52932 7.53491 7.53951 7.55284 7.55679 7.56218 7.56848 7.59044 7.60287 7.65068 7.66245 7.67386 7.68021 7.69299 7.69459 7.71801 7.72443 7.73269 7.74507 7.76852 7.77283 7.82322 7.84216 7.85291 7.86431 7.87042 7.88411 7.89186 7.92731 7.92877 7.94573 7.94909 7.95460 7.96002 7.97669 7.98243 7.99668 8.00832 8.02753 8.02858 8.08237 8.09125 8.09448 8.10149 8.13255 8.13729 8.14268 8.18819 8.19982 8.22526 8.24907 8.26001 8.28504 8.32197 8.32531 8.33151 8.34176 8.36087 8.36460 8.36867 8.39419 8.42129 8.45298 8.48965 8.53867 8.56697 8.59763 8.60943 8.66057 8.75027 8.92739 9.14338 9.37878 10.19578 10.48999 10.52278 10.62972 10.78512 10.79522 10.97333 11.08084 11.45458 12.19836 14.34824 14.37866 14.39581 14.39846 14.42052 14.42214 14.42405 14.42644 14.43402 14.44113 14.45108 14.45630 14.46475 14.46604 14.47494 14.49311 14.49824 14.50180 14.51273 14.51869 14.53062 14.53352 14.54022 14.55047 14.61982 14.65619 14.66255 14.68751 14.69212 14.69805 14.76177 14.76564 14.79642 14.80310 14.87734 14.95344 14.99144 15.05983 15.08982 15.09414 15.15552 15.16072 15.20632 15.20924 15.27753 17.87020 17.96434 18.16148 24.10784 24.18908 24.28693 24.29263 24.30783 24.32166 24.32385 24.47475 24.51854 24.56193 24.56596 24.74445 24.94863 24.97080 25.03370 25.16202 25.22656 25.35395 25.36582 25.47340 25.76116 36.19431 36.21809 50.08808 50.17530 50.20547 50.22684 50.28092 50.33688 50.34400 50.43400 50.53111 190.11664</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="61">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="61">S O O O O O O O O O N N 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 H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="61">0.732574 -0.670397 -0.508340 -0.522498 -0.502374 -0.861695 -0.642332 -0.667601 -0.580681 -0.686125 -0.326791 -0.676203 0.553727 0.396593 -0.110194 -0.239641 0.560250 0.576992 -0.245240 -0.301644 0.714848 -0.726032 -0.009728 -0.251692 -0.507258 0.155089 0.749513 -0.455027 -0.288907 -0.911947 -0.152902 1.103003 -0.077763 0.167027 0.178433 0.180655 0.203521 0.165883 0.149252 0.190424 0.204808 0.201249 0.271678 0.225939 0.189186 0.208379 0.222657 0.234680 0.163686 0.162900 0.168333 0.160340 0.162000 0.172179 0.420838 0.153117 0.151166 0.146508 0.171919 0.169279 0.184388</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:multipole">
                  <list cmlx:templateRef="multipole">
                     <array dataType="xsd:double" dictRef="cc:dipole" size="3">-2.2330 7.7022 -4.2980</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">9.0985</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-181.0523 -195.6516 -225.6006</array>
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