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                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">14 41 15 42 17 43 19 20 51 23 52 22 30 57 31 16 28 29 31 55 56 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4035 0.9625 1.4052 0.9647 1.4083 0.9718 1.2457 1.2836 1.0755 1.3187 1.0259 1.2204 1.3323 0.9692 1.2528 1.447 1.4555 1.4502 1.3263 1.0102 1.0051 1.5343 1.5221 1.5451 1.0961 1.5561 1.5474 1.5066 1.0977 1.0891 1.5288 1.5099 1.5337 1.099 1.5291 1.5311 1.4173 1.3793 1.3805 1.4107 1.3787 1.452 1.4465 1.468 1.0888 1.0888 1.0898 1.4114 1.393 1.0788 1.0916 1.0918 1.0903 1.0946 1.0905 1.0908 1.3945 1.3742 1.0822 1.0815</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">14 15 17 20 23 30 16 16 28 31 31 55 14 14 14 15 15 16 14 14 14 17 17 18 1 1 1 12 12 13 2 2 2 12 12 19 10 10 10 12 12 22 3 3 3 13 13 21 13 13 19 4 4 15 5 5 15 17 17 26 7 7 16 6 6 18 20 20 22 17 17 17 38 38 39 21 21 23 21 21 32 10 10 10 45 45 46 10 10 10 48 48 49 8 8 26 9 9 11 27 27 33 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 2 3 5 6 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">41 42 43 51 52 57 28 29 29 55 56 56 15 16 34 16 34 34 17 18 35 18 35 35 12 13 36 13 36 36 12 19 20 19 20 20 12 22 37 22 37 37 13 21 25 21 25 25 19 23 23 15 18 18 15 24 24 26 27 27 16 24 24 18 26 26 22 31 31 38 39 40 39 40 40 23 30 30 32 44 44 45 46 47 46 47 47 48 49 50 49 50 50 26 33 33 11 24 24 33 53 53 32 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">108.213 109.2208 109.5697 104.0714 106.4412 109.8775 115.28 116.0907 112.0935 119.378 119.1373 121.4568 110.9548 114.6857 106.4866 108.0264 107.7385 108.7212 111.608 114.3565 105.9034 110.183 106.2223 108.092 111.46 111.9503 103.8787 114.4655 105.3156 108.9654 108.7359 108.3717 110.8679 108.7091 110.3691 109.731 112.8828 115.6226 105.1199 109.3306 108.2656 104.9917 110.6408 104.4908 111.1269 109.4943 109.9978 110.9691 123.5565 119.4847 116.928 118.816 124.0159 117.1671 115.1986 122.9343 121.8603 119.2135 121.5205 119.1074 120.0155 122.5594 117.3991 120.8191 117.1735 121.9958 121.1013 115.6401 123.2436 111.8638 110.8729 111.7704 106.3278 107.0933 108.6691 118.3316 120.0899 121.5636 120.417 120.9227 118.6591 114.0022 108.9288 109.8963 108.1727 108.4118 107.2009 113.7533 111.0563 108.8579 108.3266 107.7699 106.7992 124.2831 116.3474 119.3616 120.8204 119.42 119.7595 121.1818 119.4319 119.3839 119.826 118.8002 121.3731</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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="169">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="169">41 41 41 42 42 42 43 43 43 51 51 52 52 57 57 28 28 28 29 29 29 16 16 16 29 29 29 16 16 16 28 28 28 55 55 56 56 15 15 15 16 16 16 34 34 34 14 14 14 16 16 16 34 34 34 14 14 14 15 15 15 34 34 34 17 17 17 18 18 18 35 35 35 14 14 14 18 18 18 35 35 35 14 14 17 17 35 35 2 2 12 12 20 20 2 2 12 12 19 19 10 10 12 12 37 37 3 3 13 13 25 25 3 3 3 13 13 13 21 21 21 13 13 23 23 13 13 19 19 5 5 15 15 17 17 27 27 17 17 26 26 7 7 16 16 6 6 18 18 20 20 22 22 21 21 23 23 21 21 44 44 8 8 26 26 27 27 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="169">1 1 1 2 2 2 3 3 3 5 5 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="169">14 14 14 15 15 15 17 17 17 20 20 23 23 30 30 16 16 16 16 16 16 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 31 31 31 31 30 30 30 30 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="169">12 13 36 12 19 20 13 21 25 15 24 18 26 26 33 12 22 37 12 22 37 45 46 47 45 46 47 48 49 50 48 49 50 9 24 9 24 1 13 36 1 13 36 1 13 36 2 19 20 2 19 20 2 19 20 10 22 37 10 22 37 10 22 37 1 12 36 1 12 36 1 12 36 3 21 25 3 21 25 3 21 25 19 23 19 23 19 23 4 18 4 18 4 18 5 24 5 24 5 24 7 24 7 24 7 24 26 27 26 27 26 27 38 39 40 38 39 40 38 39 40 4 15 4 15 6 26 6 26 22 31 22 31 23 30 23 30 32 44 32 44 20 31 20 31 21 30 21 30 9 11 9 11 8 33 8 33 33 53 33 53 32 54 32 54 30 54 30 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="169">59.3223 -70.3357 172.2441 167.4885 -74.5067 45.9785 54.6994 172.4533 -67.8028 -179.6037 1.3331 0.0169 178.8055 5.8639 -175.1702 163.3706 -69.6948 45.5677 -62.6486 64.2861 179.5485 78.5653 -160.5293 -43.362 -57.2112 63.6942 -179.1384 -70.8225 51.6938 169.001 64.5719 -172.9117 -55.6046 178.2999 -1.7971 0.1949 -179.9021 -81.1286 47.1971 166.8544 156.1384 -75.5359 44.1214 35.845 164.1707 -76.172 54.4391 -63.352 176.2534 -179.0533 63.1556 -57.239 -61.7644 -179.5554 60.0499 -43.8027 -174.0045 72.1382 -168.101 61.6972 -52.16 75.246 -54.9557 -168.813 -112.1528 119.7695 2.175 121.9265 -6.1512 -123.7458 3.0165 -125.0612 117.3443 -65.3088 -179.9541 57.8499 62.8763 -51.7689 -173.965 179.7182 65.0729 -57.1231 -19.7739 162.3072 -146.4355 35.6456 97.8929 -80.026 100.4748 -79.1728 -141.5033 38.8492 -20.7148 159.6377 -30.6418 148.4324 -151.1875 27.8868 89.0328 -91.8929 16.8854 -164.9192 145.587 -36.2176 -98.4499 79.7455 -79.0791 96.3018 39.4577 -145.1614 161.0709 -23.5482 67.4077 -51.0955 -172.5072 -55.4656 -173.9687 64.6195 -176.7835 64.7134 -56.6984 -176.9792 2.6482 0.989 -179.3836 176.8262 -1.9029 -1.2287 -179.9578 177.8178 -0.8159 -1.1842 -179.8179 -6.591 174.7917 177.9155 -0.7018 -175.836 3.7472 -0.4503 179.1329 -176.027 2.5002 5.827 -175.6458 167.0486 -14.3554 -14.1781 164.4178 -0.1148 179.9808 -178.716 1.3796 -179.6699 1.3934 1.7585 -177.1783 0.9287 -179.624 -178.6639 0.7835 -179.95 0.348 -0.9304 179.3676 -0.2204 179.4738 -179.668 0.0261</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="169">estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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">903</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">870</array>
                     <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                  </list>
                  <scalar dataType="xsd:integer" dictRef="g:primbasis">1380</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">903</scalar>
                  <scalar dataType="xsd:double" dictRef="cc:nucrepener">3843.5968264242</scalar>
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                  <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
               </module>
               <module cmlx:templateRef="l302.basis" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="basis">
                     <array dataType="xsd:string" dictRef="g:basis" size="11">NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="5">One-electron integrals computed using PRISM.</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="6">One-electron integral symmetry used in STVInt</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="8">NBasis= 870 RedAO= T EigKep= 1.47D-06 NBF= 870</array>
                     <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 860 1.00D-06 EigRej= 9.35D-07 NBFU= 860</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 15 out of a maximum of 342</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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                  <module cmlx:templateRef="l103.deltas">
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                        <array dataType="xsd:double" dictRef="cc:newval" size="334">2.69363 1.82629 2.70313 1.82733 2.71176 1.84776 2.37129 2.46339 1.96652 2.52620 1.92793 2.32231 2.55032 1.83691 2.37290 2.76128 2.78292 2.77150 2.53224 1.91748 1.90489 2.90400 2.88811 2.93583 2.06690 2.95117 2.94227 2.86585 2.07176 2.05167 2.92114 2.86544 2.92012 2.07303 2.90356 2.90556 2.69054 2.62119 2.61391 2.68335 2.61803 2.76460 2.73890 2.80250 2.05929 2.05907 2.06378 2.68510 2.64501 2.04009 2.06674 2.06542 2.06379 2.07250 2.06318 2.06424 2.64207 2.61043 2.04899 2.04601 1.87982 1.89287 1.91868 1.83269 1.86051 1.91032 1.99040 2.01080 1.95610 2.08234 2.06074 2.13969 1.93803 2.00427 1.85446 1.87958 1.87523 1.90834 1.94530 1.99794 1.83409 1.94151 1.85220 1.88243 1.93340 1.94849 1.81272 2.00461 1.85149 1.90002 1.89197 1.88682 1.92380 1.90964 1.92781 1.92303 1.97545 2.02602 1.83656 1.90146 1.88119 1.83101 1.92515 1.82490 1.92383 1.92158 1.92196 1.94452 2.15523 2.07384 2.05380 2.06795 2.16697 2.04824 1.99081 2.15188 2.14028 2.08418 2.11598 2.08041 2.09232 2.14390 2.04669 2.10501 2.03928 2.13888 2.10221 2.03463 2.14620 1.94072 1.91714 1.94382 1.87086 1.88023 1.90918 2.07240 2.08654 2.12424 2.10581 2.10424 2.07312 1.97090 1.89199 1.90681 1.90687 1.90762 1.87734 1.96593 1.92792 1.89533 1.89905 1.89629 1.87700 2.16776 2.02437 2.09092 2.11048 2.09570 2.07700 2.11077 2.08581 2.08659 2.09164 2.06161 2.12990 0.96101 -1.29672 2.94200 2.86261 -1.35215 0.75069 0.89019 2.95554 -1.23592 -3.12661 0.03688 -0.00142 3.13325 0.10383 -3.05559 2.85766 -1.20762 0.80781 -1.12739 1.09052 3.10595 1.26837 -2.89944 -0.85844 -1.05598 1.05940 3.10040 -1.19757 0.92999 2.98442 1.11671 -3.03891 -0.98448 3.11156 -0.02963 0.00013 -3.14106 -1.39304 0.83436 2.93383 2.75266 -1.30313 0.79634 0.64081 2.86821 -1.31551 0.97598 -1.07794 3.08541 -3.09904 1.13023 -0.98962 -1.04507 -3.09899 1.06436 -0.73729 -3.01922 1.28625 -2.90598 1.09527 -0.88244 1.34477 -0.93716 -2.91487 -1.97933 2.08411 0.01164 2.08129 -0.13845 -2.21093 0.01939 -2.20035 2.01036 -1.11171 -3.11682 1.01550 1.14108 -0.86403 -3.01490 -3.09918 1.17890 -0.97196 -0.32853 2.84054 -2.55304 0.61604 1.70573 -1.40839 1.72819 -1.42035 -2.49785 0.63679 -0.37513 2.75952 -0.56786 2.55200 -2.65821 0.46165 1.51308 -1.65025 0.24717 -2.91883 2.50141 -0.66458 -1.77139 1.34580 -1.43662 1.62656 0.63116 -2.58885 2.76877 -0.45123 1.20715 -0.86086 -2.97876 -0.92084 -2.98885 1.17643 -3.05824 1.15694 -0.96097 -3.08106 0.06791 0.03335 -3.10086 3.07969 -0.05457 -0.03602 3.11290 3.11188 -0.01249 -0.00596 -3.13034 -0.08666 3.05908 3.13174 -0.00572 -3.07625 0.05797 -0.01290 3.12132 -3.04891 0.07433 0.11786 -3.04209 2.91334 -0.23249 -0.23533 2.90203 -0.02037 3.12083 3.13892 -0.00307 -3.13779 0.02227 0.00808 -3.11505 0.01531 -3.13365 -3.11904 0.01518 3.13838 0.00540 -0.02020 3.13001 0.00158 3.13421 -3.13264 -0.00001</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">0.000052 0.000010 0.001486 0.000267</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES YES YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-7.930569e-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="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">14 41 15 42 17 43 19 20 51 23 52 22 30 57 31 16 28 29 31 55 56 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4254 0.9664 1.4304 0.967 1.435 0.9778 1.2548 1.3036 1.0407 1.3368 1.0202 1.2289 1.3496 0.9721 1.2557 1.4612 1.4726 1.4666 1.34 1.0147 1.008 1.5368 1.5283 1.5536 1.0937 1.5617 1.557 1.5166 1.0963 1.0857 1.5458 1.5163 1.5453 1.097 1.5365 1.5375 1.4238 1.387 1.3832 1.42 1.3854 1.463 1.4494 1.483 1.0897 1.0896 1.0921 1.4209 1.3997 1.0796 1.0937 1.093 1.0921 1.0967 1.0918 1.0923 1.3981 1.3814 1.0843 1.0827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0001|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">14 15 17 20 23 30 16 16 28 31 31 55 14 14 14 15 15 16 14 14 14 17 17 18 1 1 1 12 12 13 2 2 2 12 12 19 10 10 10 12 12 22 3 3 3 13 13 21 13 13 19 4 4 15 5 5 15 17 17 26 7 7 16 6 6 18 20 20 22 17 17 17 38 38 39 21 21 23 21 21 32 10 10 10 45 45 46 10 10 10 48 48 49 8 8 26 9 9 11 27 27 33 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 2 3 5 6 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">41 42 43 51 52 57 28 29 29 55 56 56 15 16 34 16 34 34 17 18 35 18 35 35 12 13 36 13 36 36 12 19 20 19 20 20 12 22 37 22 37 37 13 21 25 21 25 25 19 23 23 15 18 18 15 24 24 26 27 27 16 24 24 18 26 26 22 31 31 38 39 40 39 40 40 23 30 30 32 44 44 45 46 47 46 47 47 48 49 50 49 50 50 26 33 33 11 24 24 33 53 53 32 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">107.7089 108.4521 109.9325 105.008 106.5985 109.4565 114.0379 115.21 112.0813 119.3082 118.0754 122.593 111.0413 114.8371 106.2567 107.6911 107.4401 109.3381 111.4573 114.4764 105.085 111.2394 106.1239 107.8534 110.7769 111.6402 103.8619 114.8519 106.0819 108.866 108.4053 108.1037 110.2207 109.4189 110.4576 110.1798 113.1864 116.084 105.2289 108.945 107.7831 104.9048 110.3014 104.5547 110.2291 110.1027 110.1141 111.4189 123.4867 118.8247 117.6706 118.4876 124.1592 117.3519 114.064 123.2968 122.6269 119.415 121.2363 119.1981 119.8821 122.8344 117.2674 120.6054 116.8446 122.5487 120.4498 116.5725 122.97 111.191 109.8426 111.3702 107.1977 107.7301 109.3902 118.74 119.5515 121.7081 120.6535 120.563 118.7822 112.9238 108.4014 109.252 109.2551 109.3002 107.5645 112.6413 110.4595 108.5939 108.8084 108.6493 107.5447 124.2059 115.9867 119.7996 120.919 120.0767 119.0043 120.939 119.508 119.5516 119.842 118.1211 122.0349</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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="168">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="168">41 41 41 42 42 42 43 43 43 51 51 52 52 57 57 28 28 28 29 29 29 16 16 16 29 29 29 16 16 16 28 28 28 55 55 56 56 15 15 15 16 16 16 34 34 34 14 14 14 16 16 16 34 34 34 14 14 14 15 15 15 34 34 34 17 17 17 18 18 18 35 35 35 14 14 14 18 18 18 35 35 35 14 14 17 17 35 35 2 2 12 12 20 20 2 2 12 12 19 19 10 10 12 12 37 37 3 3 13 13 25 25 3 3 3 13 13 13 21 21 21 13 13 23 23 13 13 19 19 5 5 15 15 17 17 27 27 17 17 26 26 7 7 16 16 6 6 18 18 20 20 22 22 21 21 23 23 21 21 44 44 8 8 26 26 27 27 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="168">1 1 1 2 2 2 3 3 3 5 5 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="168">14 14 14 15 15 15 17 17 17 20 20 23 23 30 30 16 16 16 16 16 16 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 31 31 31 31 30 30 30 30 32 32 32 32 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="168">12 13 36 12 19 20 13 21 25 15 24 18 26 26 33 12 22 37 12 22 37 45 46 47 45 46 47 48 49 50 48 49 50 9 24 9 24 1 13 36 1 13 36 1 13 36 2 19 20 2 19 20 2 19 20 10 22 37 10 22 37 10 22 37 1 12 36 1 12 36 1 12 36 3 21 25 3 21 25 3 21 25 19 23 19 23 19 23 4 18 4 18 4 18 5 24 5 24 5 24 7 24 7 24 7 24 26 27 26 27 26 27 38 39 40 38 39 40 38 39 40 4 15 4 15 6 26 6 26 22 31 22 31 23 30 23 30 32 44 32 44 20 31 20 31 21 30 21 30 9 11 9 11 8 33 8 33 33 53 33 53 32 54 32 54 30 54 30</array>
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                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="168">-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-DE/DX =    0.0|-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">-0.0834184509</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">C22H24N2O9</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="O"
                                 id="a1"
                                 x3="-0.057891"
                                 y3="1.539949"
                                 z3="2.947704">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.25841"
                                 y3="-0.964719"
                                 z3="2.583428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.764195"
                                 y3="1.732388"
                                 z3="-0.864729">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.578985"
                                 y3="-2.475993"
                                 z3="-0.131224">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.235174"
                                 y3="-2.212826"
                                 z3="1.349851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.714718"
                                 y3="-2.555931"
                                 z3="-0.904212">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.555048"
                                 y3="1.277138"
                                 z3="-1.752519">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.263534"
                                 y3="-2.928468"
                                 z3="-1.225133">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.167961"
                                 y3="-2.14793"
                                 z3="-0.016189">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.15763"
                                 y3="2.439836"
                                 z3="-0.884424">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.498775"
                                 y3="-0.581192"
                                 z3="-1.586824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.304902"
                                 y3="0.808264"
                                 z3="0.996013">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.268776"
                                 y3="0.49283"
                                 z3="1.168025">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.02068"
                                 y3="1.334676"
                                 z3="1.561537">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.432832"
                                 y3="-0.692432"
                                 z3="1.215917">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.523021"
                                 y3="1.091554"
                                 z3="-0.507159">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.297707"
                                 y3="1.335002"
                                 z3="0.376523">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.9517"
                                 y3="-0.77665"
                                 z3="0.42129">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.321811"
                                 y3="-1.398433"
                                 z3="0.43851">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.779188"
                                 y3="-1.180781"
                                 z3="0.73772">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.500382"
                                 y3="0.462927"
                                 z3="0.014491">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.936698"
                                 y3="0.651013"
                                 z3="-0.906912">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.946958"
                                 y3="-1.411082"
                                 z3="-0.292372">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.469148"
                                 y3="-0.541911"
                                 z3="-0.273033">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
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3.40079 3.40880 3.42470 3.44106 3.47150 3.47901 3.49702 3.50348 3.53318 3.54205 3.56322 3.57624 3.59963 3.63274 3.64640 3.65979 3.68242 3.69451 3.70165 3.72022 3.72685 3.75066 3.79104 3.79505 3.79891 3.82606 3.83082 3.84295 3.84700 3.84992 3.86577 3.86774 3.87998 3.89886 3.90789 3.92679 3.93762 3.95221 3.95643 3.97552 4.00596 4.02392 4.04409 4.10915 4.12693 4.16341 4.18623 4.20748 4.22617 4.24239 4.25821 4.26484 4.29973 4.33210 4.34296 4.37940 4.42418 4.47486 4.50932 4.63385 4.78497 4.85666 4.87900 4.94699 5.00094 5.00817 5.02630 5.04145 5.04865 5.10985 5.13553 5.15836 5.18476 5.22306 5.25246 5.32987 5.36964 5.46402 5.47019 5.48850 5.50969 5.55543 5.56966 5.66642 5.72875 5.74393 5.76334 5.76916 5.80570 5.82109 5.85701 5.89776 23.57225 23.73499 23.78158 23.80230 23.84469 23.86153 23.87914 23.90577 23.91579 23.92863 23.95469 23.96810 23.97581 23.98683 23.99154 23.99997 24.00268 24.03570 24.07598 24.11848 24.12998 24.20929 35.58048 35.66279 49.96270 49.97130 49.98383 49.99020 49.99431 50.01107 50.03479 50.04515 50.06295</array>
                  <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">-0.6454 2.1258 -0.0713</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.2228</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-181.1895 -198.8980 -197.7775</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.0722 10.1467 -3.9126</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.4321 -6.2763 -5.1558 -0.0722 10.1467 -3.9126</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-41.4416 21.4437 -6.3260 -1.7775 49.7844 -45.7922 -44.4428 -38.7944 1.7321 -8.4095</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10261.7090 -3692.7225 -1937.8520 123.1189 374.7435 -3.4916 -53.2692 35.9410 -96.2710 -2756.4509 -2194.5398 -968.0202 81.1876 12.6305 42.1980</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">C22H24N2O9</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="O"
                                 id="a1"
                                 x3="-0.085754"
                                 y3="1.447109"
                                 z3="3.018807">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a2"
                                 x3="-1.332107"
                                 y3="-1.010201"
                                 z3="2.602018">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a3"
                                 x3="1.747729"
                                 y3="1.790613"
                                 z3="-0.810553">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a4"
                                 x3="-0.572835"
                                 y3="-2.534321"
                                 z3="-0.106659">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a5"
                                 x3="-3.256512"
                                 y3="-2.258375"
                                 z3="1.288091">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a6"
                                 x3="1.760768"
                                 y3="-2.60375"
                                 z3="-0.879458">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a7"
                                 x3="-3.571731"
                                 y3="1.372855"
                                 z3="-1.71437">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a8"
                                 x3="4.31565"
                                 y3="-2.927658"
                                 z3="-1.24788">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O"
                                 id="a9"
                                 x3="-5.229561"
                                 y3="-2.143438"
                                 z3="-0.140778">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a10"
                                 x3="-1.09878"
                                 y3="2.447234"
                                 z3="-0.86793">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="N"
                                 id="a11"
                                 x3="-5.537115"
                                 y3="-0.473453"
                                 z3="-1.630104">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a12"
                                 x3="-1.313655"
                                 y3="0.791839"
                                 z3="1.016225">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a13"
                                 x3="1.27017"
                                 y3="0.463414"
                                 z3="1.200438">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a14"
                                 x3="0.012981"
                                 y3="1.297086"
                                 z3="1.604765">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a15"
                                 x3="-1.459434"
                                 y3="-0.717436"
                                 z3="1.20768">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a16"
                                 x3="-1.516504"
                                 y3="1.098022"
                                 z3="-0.493354">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a17"
                                 x3="2.306339"
                                 y3="1.332946"
                                 z3="0.429445">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a18"
                                 x3="0.960054"
                                 y3="-0.816938"
                                 z3="0.449137">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a19"
                                 x3="-0.318599"
                                 y3="-1.44312"
                                 z3="0.458351">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a20"
                                 x3="-2.805786"
                                 y3="-1.189237"
                                 z3="0.693904">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a21"
                                 x3="3.512371"
                                 y3="0.475169"
                                 z3="0.016388">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a22"
                                 x3="-2.951886"
                                 y3="0.694037"
                                 z3="-0.898738">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a23"
                                 x3="1.975977"
                                 y3="-1.437336"
                                 z3="-0.262824">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a24"
                                 x3="-3.500318"
                                 y3="-0.522581"
                                 z3="-0.299318">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a25"
                                 x3="2.738004"
                                 y3="2.530237"
                                 z3="1.292119">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a26"
                                 x3="3.307434"
                                 y3="-0.875191"
                                 z3="-0.37195">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a27"
                                 x3="4.783556"
                                 y3="1.018662"
                                 z3="-0.07314">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a28"
                                 x3="-0.921672"
                                 y3="2.639723"
                                 z3="-2.317134">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a29"
                                 x3="-1.873588"
                                 y3="3.532928"
                                 z3="-0.258188">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a30"
                                 x3="4.404481"
                                 y3="-1.640965"
                                 z3="-0.850568">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a31"
                                 x3="-4.81214"
                                 y3="-1.093826"
                                 z3="-0.689293">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a32"
                                 x3="5.859672"
                                 y3="0.24628"
                                 z3="-0.525371">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C"
                                 id="a33"
                                 x3="5.678485"
                                 y3="-1.068117"
                                 z3="-0.909721">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a34"
                                 x3="-2.107933"
                                 y3="1.273723"
                                 z3="1.593444">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a35"
                                 x3="1.74788"
                                 y3="0.189549"
                                 z3="2.148428">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a36"
                                 x3="0.13464"
                                 y3="2.313567"
                                 z3="1.24321">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a37"
                                 x3="-0.862774"
                                 y3="0.425571"
                                 z3="-1.062396">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a38"
                                 x3="1.873936"
                                 y3="3.08789"
                                 z3="1.652607">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a39"
                                 x3="3.339363"
                                 y3="3.21704"
                                 z3="0.697203">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a40"
                                 x3="3.312062"
                                 y3="2.206785"
                                 z3="2.163067">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a41"
                                 x3="-0.376136"
                                 y3="0.601026"
                                 z3="3.384631">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a42"
                                 x3="-1.669534"
                                 y3="-1.902624"
                                 z3="2.759433">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a43"
                                 x3="0.876838"
                                 y3="2.205455"
                                 z3="-0.650856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a44"
                                 x3="4.960697"
                                 y3="2.048377"
                                 z3="0.198483">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a45"
                                 x3="-1.869701"
                                 y3="2.672956"
                                 z3="-2.861462">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a46"
                                 x3="-0.38107"
                                 y3="3.576051"
                                 z3="-2.477299">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a47"
                                 x3="-0.305089"
                                 y3="1.830934"
                                 z3="-2.71512">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a48"
                                 x3="-2.902752"
                                 y3="3.580007"
                                 z3="-0.634288">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a49"
                                 x3="-1.900371"
                                 y3="3.419656"
                                 z3="0.827384">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a50"
                                 x3="-1.377573"
                                 y3="4.480971"
                                 z3="-0.478205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a51"
                                 x3="-4.164922"
                                 y3="-2.462446"
                                 z3="0.823061">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a52"
                                 x3="0.789136"
                                 y3="-2.855207"
                                 z3="-0.696494">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a53"
                                 x3="6.848175"
                                 y3="0.688335"
                                 z3="-0.581098">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a54"
                                 x3="6.49679"
                                 y3="-1.679562"
                                 z3="-1.268546">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a55"
                                 x3="-5.188385"
                                 y3="0.387415"
                                 z3="-2.038612">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a56"
                                 x3="-6.426683"
                                 y3="-0.873716"
                                 z3="-1.884257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="H"
                                 id="a57"
                                 x3="3.383849"
                                 y3="-3.204457"
                                 z3="-1.242945">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                        </atomArray>
                        <bondArray/>
                        <formula concise="C22H24N2O9"/>
                        <property dictRef="cml:molmass">
                           <scalar units="unit:dalton">436.24339999999967</scalar>
                        </property>
                        <formula convention="iupac:inchi" inline="InChI=1/22C.2N.9O.24H">
                           <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;10;11;1;2;3;4;5;6;7;8;9;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nO0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0858,1.4471,3.0188;-1.3321,-1.0102,2.602;1.7477,1.7906,-.8106;-.5728,-2.5343,-.1067;-3.2565,-2.2584,1.2881;1.7608,-2.6037,-.8795;-3.5717,1.3729,-1.7144;4.3156,-2.9277,-1.2479;-5.2296,-2.1434,-.1408;-1.0988,2.4472,-.8679;-5.5371,-.4735,-1.6301;-1.3137,.7918,1.0162;1.2702,.4634,1.2004;.013,1.2971,1.6048;-1.4594,-.7174,1.2077;-1.5165,1.098,-.4934;2.3063,1.3329,.4294;.9601,-.8169,.4491;-.3186,-1.4431,.4584;-2.8058,-1.1892,.6939;3.5124,.4752,.0164;-2.9519,.694,-.8987;1.976,-1.4373,-.2628;-3.5003,-.5226,-.2993;2.738,2.5302,1.2921;3.3074,-.8752,-.372;4.7836,1.0187,-.0731;-.9217,2.6397,-2.3171;-1.8736,3.5329,-.2582;4.4045,-1.641,-.8506;-4.8121,-1.0938,-.6893;5.8597,.2463,-.5254;5.6785,-1.0681,-.9097;-2.1079,1.2737,1.5934;1.7479,.1895,2.1484;.1346,2.3136,1.2432;-.8628,.4256,-1.0624;1.8739,3.0879,1.6526;3.3394,3.217,.6972;3.3121,2.2068,2.1631;-.3761,.601,3.3846;-1.6695,-1.9026,2.7594;.8768,2.2055,-.6509;4.9607,2.0484,.1985;-1.8697,2.673,-2.8615;-.3811,3.5761,-2.4773;-.3051,1.8309,-2.7151;-2.9028,3.58,-.6343;-1.9004,3.4197,.8274;-1.3776,4.481,-.4782;-4.1649,-2.4624,.8231;.7891,-2.8552,-.6965;6.8482,.6883,-.5811;6.4968,-1.6796,-1.2685;-5.1884,.3874,-2.0386;-6.4267,-.8737,-1.8843;3.3838,-3.2045,-1.2429;</scalar>
                        </formula>
                     </molecule>
                  </module>
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst"
                            dataType="xsd:double"
                            dictRef="cc:rotconst"
                            size="3">0.2370957 0.0964249 0.0850962</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= 892 890 891 891 892 MxSgAt= 57 MxSgA2= 57.</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= 870 RedAO= T EigKep= 1.52D-06 NBF= 870</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 860 1.00D-06 EigRej= 9.88D-07 NBFU= 860</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= 891 890 891 891 891 MxSgAt= 57 MxSgA2= 57.</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">-2.53915445e-01 8.36357628e-01 -2.80525737e-02</array>
               </module>
               <module cmlx:templateRef="l716.forces">
                  <list cmlx:templateRef="force">
                     <array dataType="xsd:integer" dictRef="x:serial" size="57">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</array>
                     <array dataType="xsd:integer" dictRef="x:elementType" size="57">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 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</array>
                     <list>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000651165 0.011883558 0.003330483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002652124 0.014708591 -0.001539155</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005160495 -0.012468147 0.006657385</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007223732 -0.007325282 -0.012738141</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000714498 0.008950358 -0.010419770</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001096635 -0.008035164 -0.011410515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005868748 -0.009966167 0.010624305</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000050811 -0.005129534 -0.013225737</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011081205 0.002773249 -0.010488585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005821778 0.001002007 0.001397354</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006493750 -0.007783544 0.005232076</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002188498 0.003130287 0.002614861</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000227264 0.001658475 -0.000918260</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000468909 -0.010702463 0.003865558</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003053366 -0.008246193 0.003693279</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001870503 -0.001372061 -0.003095168</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007883301 0.011114554 -0.003230301</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004351250 0.002038402 -0.001133420</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006226191 0.004812288 0.007124840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004569678 -0.000989063 0.005413296</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001124906 0.000929332 0.001541864</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002121404 0.004809635 -0.007485081</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007937518 0.002640461 0.006683061</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001666716 -0.000969613 0.001158072</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001265301 0.002555712 0.005651918</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004777191 0.000737542 -0.001018995</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002103921 0.001396228 0.004685798</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002645169 -0.008337666 0.001262246</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001738321 0.005415060 0.006719146</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004334448 0.001927273 0.007346328</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006998863 0.000409032 0.003456705</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005274527 0.000021411 0.002013549</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003411707 -0.001560789 -0.003232515</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001315795 0.000320454 -0.001227920</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000905465 0.000002672 0.000615985</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000545141 0.000136104 -0.001734423</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000860449 0.000985296 -0.000124303</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001979416 -0.000140858 -0.000271793</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000215671 -0.001783981 -0.000353053</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000491670 0.001003798 -0.001484664</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001847130 0.001309767 -0.002661248</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001586950 0.000065327 -0.001505763</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002788271 -0.000271100 0.001583826</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000045978 0.000072438 0.000416831</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003138857 0.000333094 -0.000625041</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001394249 0.000375299 0.001374203</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000755390 -0.000151861 -0.001388276</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002447162 -0.001649923 -0.001360505</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000041536 0.000953337 -0.000641968</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001169323 -0.000634829 0.001254175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000067827 0.000324066 -0.000886368</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.001226395 -0.000189752 -0.001073049</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001540516 0.000021196 0.000506799</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.000293414 -0.000548007 -0.001458105</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002547140 -0.001008452 0.003108774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002372782 0.000402666 -0.002018745</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002632381 0.000045483 -0.000581848</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.014708591</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.004544672</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">-1639.88839529271</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839752756</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000002234843</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839742520</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000102354</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839758184</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000156632</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839758413</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000002296</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839758535</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000001212</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839758531</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000036</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839758508</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000226</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839758528</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000195</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">-1639.88839759</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">9</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.633578394335e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.147079840213e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.379037500825e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4246732800 LenX=  4245070484 LenY=  4244254172</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">PT402072.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-12T03:33:08.000</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.112591 -0.193105 -0.068525 -0.259125 -0.326615 -0.423022 -0.270533 -0.300787 -0.413870 -0.055894 -0.466228 -0.443083 -0.576124 0.239431 -0.758605 -0.387858 -0.385244 0.209991 -0.266981 0.108266 0.549095 -0.815542 -0.080502 0.774604 -0.311359 0.378816 -0.215667 -0.216942 -0.258737 0.198460 0.353139 -0.411025 -0.012701 0.174133 0.158629 0.164130 0.232797 0.166194 0.154490 0.155972 0.228734 0.274888 0.321965 0.118128 0.174336 0.155024 0.180381 0.171234 0.168577 0.153029 0.429146 0.452167 0.130887 0.132716 0.290631 0.313941 0.316735</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-0.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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50.00787 50.03029 50.03422 50.05235</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.116022 -0.209926 -0.091191 -0.251476 -0.306146 -0.413759 -0.268682 -0.305247 -0.414522 -0.080911 -0.466705 -0.416722 -0.572161 0.197959 -0.717276 -0.332457 -0.377441 0.243783 -0.345734 0.139403 0.538978 -0.802363 -0.076124 0.799445 -0.305800 0.405021 -0.238701 -0.215389 -0.256776 0.177229 0.295675 -0.410030 -0.040116 0.177717 0.166652 0.166214 0.228983 0.166932 0.156766 0.155425 0.226300 0.278902 0.344200 0.120072 0.176972 0.155331 0.183932 0.178028 0.169019 0.154478 0.406560 0.431902 0.133588 0.135511 0.290509 0.313348 0.316842</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">-1.90977050e-01 9.33796567e-01 -5.12518054e-02</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">-0.4854 2.3735 -0.1303</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4261</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-182.5034 -199.4487 -198.6110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7771 8.7934 -4.7207</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0176 -5.9277 -5.0900 -0.7771 8.7934 -4.7207</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.6208 24.0979 -11.7416 -1.2834 59.9089 -43.7283 -47.0650 -38.0999 4.7824 -4.0004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10476.3030 -3718.3777 -2002.8833 89.5520 333.0298 -6.3347 -56.1869 34.6765 -106.3169 -2804.1385 -2210.5729 -978.8784 50.5153 4.2195 42.6267</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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                        z3="-2.477299">
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                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a47"
                        x3="-0.305089"
                        y3="1.830934"
                        z3="-2.71512">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a48"
                        x3="-2.902752"
                        y3="3.580007"
                        z3="-0.634288">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a49"
                        x3="-1.900371"
                        y3="3.419656"
                        z3="0.827384">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a50"
                        x3="-1.377573"
                        y3="4.480971"
                        z3="-0.478205">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a51"
                        x3="-4.164922"
                        y3="-2.462446"
                        z3="0.823061">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a52"
                        x3="0.789136"
                        y3="-2.855207"
                        z3="-0.696494">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a53"
                        x3="6.848175"
                        y3="0.688335"
                        z3="-0.581098">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
                  <atom elementType="H"
                        id="a54"
                        x3="6.49679"
                        y3="-1.679562"
                        z3="-1.268546">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                  <atom elementType="H"
                        id="a55"
                        x3="-5.188385"
                        y3="0.387415"
                        z3="-2.038612">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
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                        id="a56"
                        x3="-6.426683"
                        y3="-0.873716"
                        z3="-1.884257">
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
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                        id="a57"
                        x3="3.383849"
                        y3="-3.204457"
                        z3="-1.242945">
                     <property dictRef="g:atomicType">
                        <scalar dataType="xsd:integer">0</scalar>
                     </property>
                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C22H24N2O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.24339999999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/22C.2N.9O.24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;10;11;1;2;3;4;5;6;7;8;9;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nO0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0858,1.4471,3.0188;-1.3321,-1.0102,2.602;1.7477,1.7906,-.8106;-.5728,-2.5343,-.1067;-3.2565,-2.2584,1.2881;1.7608,-2.6037,-.8795;-3.5717,1.3729,-1.7144;4.3156,-2.9277,-1.2479;-5.2296,-2.1434,-.1408;-1.0988,2.4472,-.8679;-5.5371,-.4735,-1.6301;-1.3137,.7918,1.0162;1.2702,.4634,1.2004;.013,1.2971,1.6048;-1.4594,-.7174,1.2077;-1.5165,1.098,-.4934;2.3063,1.3329,.4294;.9601,-.8169,.4491;-.3186,-1.4431,.4584;-2.8058,-1.1892,.6939;3.5124,.4752,.0164;-2.9519,.694,-.8987;1.976,-1.4373,-.2628;-3.5003,-.5226,-.2993;2.738,2.5302,1.2921;3.3074,-.8752,-.372;4.7836,1.0187,-.0731;-.9217,2.6397,-2.3171;-1.8736,3.5329,-.2582;4.4045,-1.641,-.8506;-4.8121,-1.0938,-.6893;5.8597,.2463,-.5254;5.6785,-1.0681,-.9097;-2.1079,1.2737,1.5934;1.7479,.1895,2.1484;.1346,2.3136,1.2432;-.8628,.4256,-1.0624;1.8739,3.0879,1.6526;3.3394,3.217,.6972;3.3121,2.2068,2.1631;-.3761,.601,3.3846;-1.6695,-1.9026,2.7594;.8768,2.2055,-.6509;4.9607,2.0484,.1985;-1.8697,2.673,-2.8615;-.3811,3.5761,-2.4773;-.3051,1.8309,-2.7151;-2.9028,3.58,-.6343;-1.9004,3.4197,.8274;-1.3776,4.481,-.4782;-4.1649,-2.4624,.8231;.7891,-2.8552,-.6965;6.8482,.6883,-.5811;6.4968,-1.6796,-1.2685;-5.1884,.3874,-2.0386;-6.4267,-.8737,-1.8843;3.3838,-3.2045,-1.2429;</scalar>
               </formula>
            </molecule>
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Optimization oxytetracycline CONF3 gas</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="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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</array>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">(Enter /usr/local/gaussian/gaussian16/g16/l101.exe)</scalar>
                     <scalar dataType="xsd:string" dictRef="x:l101">Structure from the checkpoint file:  "/home/apulgar/almacen/pesticidas/D/oxytetracycline/gaussian/gas/CONF3/opt-b3lyp-pople.chk"</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l103" dictRef="cc:userDefinedModule">
                  <list cmlx:templateRef="berny">
                     <scalar dataType="xsd:string" dictRef="g:optimization">Berny optimization.</scalar>
                  </list>
                  <module cmlx:templateRef="l103.init">
                     <list cmlx:templateRef="length">
                        <array dataType="xsd:string" dictRef="g:symbol" size="60">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="60">1 1 2 2 3 3 4 5 5 6 6 7 8 8 9 10 10 10 11 11 11 12 12 12 12 13 13 13 13 14 15 15 16 16 17 17 18 18 20 21 21 22 23 24 25 25 25 26 27 27 28 28 28 29 29 29 30 32 32 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="60">14 41 15 42 17 43 19 20 51 23 52 22 30 57 31 16 28 29 31 55 56 14 15 16 34 14 17 18 35 36 19 20 22 37 21 25 19 23 24 26 27 24 26 31 38 39 40 30 32 44 45 46 47 48 49 50 33 33 53 54</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="60">1.4254 0.9664 1.4304 0.967 1.435 0.9778 1.2548 1.3036 1.0407 1.3368 1.0202 1.2289 1.3496 0.9721 1.2557 1.4612 1.4726 1.4666 1.34 1.0147 1.008 1.5368 1.5283 1.5536 1.0937 1.5617 1.557 1.5166 1.0963 1.0857 1.5458 1.5163 1.5453 1.097 1.5365 1.5375 1.4238 1.387 1.3832 1.42 1.3854 1.463 1.4494 1.483 1.0897 1.0896 1.0921 1.4209 1.3997 1.0796 1.0937 1.093 1.0921 1.0967 1.0918 1.0923 1.3981 1.3814 1.0843 1.0827</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="60">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="angle">
                        <array dataType="xsd:string" dictRef="g:symbol" size="105">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</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="105">14 15 17 20 23 30 16 16 28 31 31 55 14 14 14 15 15 16 14 14 14 17 17 18 1 1 1 12 12 13 2 2 2 12 12 19 10 10 10 12 12 22 3 3 3 13 13 21 13 13 19 4 4 15 5 5 15 17 17 26 7 7 16 6 6 18 20 20 22 17 17 17 38 38 39 21 21 23 21 21 32 10 10 10 45 45 46 10 10 10 48 48 49 8 8 26 9 9 11 27 27 33 30 30 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="105">1 2 3 5 6 8 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 25 25 25 25 25 25 26 26 26 27 27 27 28 28 28 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 32 32 32 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="105">41 42 43 51 52 57 28 29 29 55 56 56 15 16 34 16 34 34 17 18 35 18 35 35 12 13 36 13 36 36 12 19 20 19 20 20 12 22 37 22 37 37 13 21 25 21 25 25 19 23 23 15 18 18 15 24 24 26 27 27 16 24 24 18 26 26 22 31 31 38 39 40 39 40 40 23 30 30 32 44 44 45 46 47 46 47 47 48 49 50 49 50 50 26 33 33 11 24 24 33 53 53 32 54 54</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="105">107.7089 108.4521 109.9325 105.008 106.5985 109.4565 114.0379 115.21 112.0813 119.3082 118.0754 122.593 111.0413 114.8371 106.2567 107.6911 107.4401 109.3381 111.4573 114.4764 105.085 111.2394 106.1239 107.8534 110.7769 111.6402 103.8619 114.8519 106.0819 108.866 108.4053 108.1037 110.2207 109.4189 110.4576 110.1798 113.1864 116.084 105.2289 108.945 107.7831 104.9048 110.3014 104.5547 110.2291 110.1027 110.1141 111.4189 123.4867 118.8247 117.6706 118.4876 124.1592 117.3519 114.064 123.2968 122.6269 119.415 121.2363 119.1981 119.8821 122.8344 117.2674 120.6054 116.8446 122.5487 120.4498 116.5725 122.97 111.191 109.8426 111.3702 107.1977 107.7301 109.3902 118.74 119.5515 121.7081 120.6535 120.563 118.7822 112.9238 108.4014 109.252 109.2551 109.3002 107.5645 112.6413 110.4595 108.5939 108.8084 108.6493 107.5447 124.2059 115.9867 119.7996 120.919 120.0767 119.0043 120.939 119.508 119.5516 119.842 118.1211 122.0349</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="105">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="169">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="169">41 41 41 42 42 42 43 43 43 51 51 52 52 57 57 28 28 28 29 29 29 16 16 16 29 29 29 16 16 16 28 28 28 55 55 56 56 15 15 15 16 16 16 34 34 34 14 14 14 16 16 16 34 34 34 14 14 14 15 15 15 34 34 34 17 17 17 18 18 18 35 35 35 14 14 14 18 18 18 35 35 35 14 14 17 17 35 35 2 2 12 12 20 20 2 2 12 12 19 19 10 10 12 12 37 37 3 3 13 13 25 25 3 3 3 13 13 13 21 21 21 13 13 23 23 13 13 19 19 5 5 15 15 17 17 27 27 17 17 26 26 7 7 16 16 6 6 18 18 20 20 22 22 21 21 23 23 21 21 44 44 8 8 26 26 27 27 53 53</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="169">1 1 1 2 2 2 3 3 3 5 5 6 6 8 8 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 13 15 15 15 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 30 30 30 30 32 32 32 32</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="169">14 14 14 15 15 15 17 17 17 20 20 23 23 30 30 16 16 16 16 16 16 28 28 28 28 28 28 29 29 29 29 29 29 31 31 31 31 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 16 16 16 16 16 16 16 16 16 14 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 22 22 22 22 22 22 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 19 19 19 19 23 23 23 23 24 24 24 24 26 26 26 26 27 27 27 27 24 24 24 24 26 26 26 26 31 31 31 31 30 30 30 30 32 32 32 32 33 33 33 33 33 33 33 33</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="169">12 13 36 12 19 20 13 21 25 15 24 18 26 26 33 12 22 37 12 22 37 45 46 47 45 46 47 48 49 50 48 49 50 9 24 9 24 1 13 36 1 13 36 1 13 36 2 19 20 2 19 20 2 19 20 10 22 37 10 22 37 10 22 37 1 12 36 1 12 36 1 12 36 3 21 25 3 21 25 3 21 25 19 23 19 23 19 23 4 18 4 18 4 18 5 24 5 24 5 24 7 24 7 24 7 24 26 27 26 27 26 27 38 39 40 38 39 40 38 39 40 4 15 4 15 6 26 6 26 22 31 22 31 23 30 23 30 32 44 32 44 20 31 20 31 21 30 21 30 9 11 9 11 8 33 8 33 33 53 33 53 32 54 32 54 30 54 30 54</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="169">55.0561 -74.2983 168.5587 163.9832 -77.499 42.9778 50.9918 169.3296 -70.8177 -179.1362 2.1115 -0.0777 179.5291 5.9475 -175.07 163.7283 -69.1923 46.2801 -64.5949 62.4845 177.9569 72.651 -166.1481 -49.2072 -60.5249 60.6759 177.6169 -68.5998 53.3016 171.0104 63.9978 -174.1008 -56.3921 178.2919 -1.7015 0.0073 -179.9861 -79.815 47.8038 168.095 157.7166 -74.6646 45.6266 36.7154 164.3342 -75.3746 55.9203 -61.7608 176.7791 -177.5605 64.7584 -56.7017 -59.8806 -177.5617 60.9782 -42.2428 -172.9913 73.7 -166.5 62.7515 -50.5572 77.0552 -53.6933 -167.0021 -113.4064 119.413 0.67 119.2492 -7.9315 -126.6745 1.1123 -126.0683 115.1887 -63.694 -178.5748 58.1834 65.3841 -49.4966 -172.7384 -177.5669 67.5524 -55.6894 -18.8288 162.7521 -146.2847 35.2962 97.7253 -80.6938 99.0045 -81.3901 -143.1255 36.4799 -21.4978 158.1076 -32.5358 146.2259 -152.3065 26.4553 86.6852 -94.5531 14.1754 -167.2392 143.3376 -38.077 -101.4794 77.106 -82.3233 93.1802 36.1498 -148.3468 158.6255 -25.871 69.176 -49.3157 -170.6626 -52.7443 -171.2361 67.417 -175.2135 66.2947 -55.0522 -176.5199 3.8992 1.9162 -177.6647 176.4517 -3.1321 -2.0595 178.3567 178.3003 -0.7123 -0.347 -179.3597 -4.9555 175.2714 179.4486 -0.3245 -176.2548 3.3237 -0.7418 178.8367 -174.7037 4.2437 6.756 -174.2965 166.9188 -13.3132 -13.4826 166.2853 -1.1673 178.8261 179.8472 -0.1594 -179.779 1.275 0.4549 -178.4911 0.8769 -179.546 -178.7089 0.8681 179.8109 0.3079 -1.1588 179.3382 0.0928 179.5757 -179.4841 -0.0011</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="g:deriv"
                               size="169">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="165">0.00246 0.00283 0.00356 0.00393 0.00445 0.00524 0.00528 0.00612 0.00711 0.00911 0.00965 0.01038 0.01168 0.01275 0.01306 0.01387 0.01545 0.01728 0.01853 0.01927 0.01953 0.02048 0.02186 0.02322 0.02342 0.02507 0.02693 0.02711 0.02805 0.02936 0.03056 0.03420 0.03712 0.03784 0.03954 0.04119 0.04405 0.04433 0.04554 0.04587 0.04718 0.04856 0.05114 0.05333 0.05573 0.05696 0.05790 0.06152 0.06254 0.06271 0.06313 0.06339 0.06719 0.06986 0.07078 0.07640 0.08507 0.09044 0.09238 0.09932 0.10172 0.11046 0.11617 0.11805 0.12157 0.12386 0.12407 0.12803 0.12882 0.12970 0.13111 0.13679 0.14329 0.14598 0.15259 0.16033 0.16635 0.16899 0.17012 0.17104 0.17384 0.17593 0.17970 0.18170 0.18415 0.18537 0.18808 0.18948 0.19059 0.19194 0.19263 0.19608 0.19723 0.20134 0.20248 0.20737 0.20921 0.21221 0.21524 0.22255 0.22650 0.22916 0.23281 0.23545 0.24209 0.24654 0.25308 0.26106 0.27928 0.28232 0.29129 0.29507 0.29855 0.30955 0.31256 0.31689 0.31938 0.32226 0.32500 0.32891 0.32969 0.33050 0.33146 0.33224 0.33480 0.33687 0.33722 0.34057 0.34394 0.34736 0.34923 0.35293 0.35582 0.35718 0.36024 0.36616 0.36720 0.37274 0.37688 0.38085 0.38847 0.38936 0.39688 0.41721 0.43783 0.44028 0.44579 0.46296 0.46780 0.47570 0.47577 0.49276 0.49932 0.51220 0.51566 0.52135 0.59172 0.59290 0.64413 0.66506 0.69036 0.70196 0.75781 1.03281 1.35319</array>
                     <array cmlx:templateRef="junk"
                            dataType="xsd:string"
                            dictRef="x:junk1"
                            size="8">Angle between quadratic step and forces= 75.57 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">0.00054501 0.00000029</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000026 0.00000001</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="334">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 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 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169</array>
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                        <array dataType="xsd:double" dictRef="cc:newval" size="334">2.69365 1.82627 2.70312 1.82731 2.71180 1.84779 2.37134 2.46340 1.96620 2.52612 1.92802 2.32228 2.55028 1.83689 2.37282 2.76129 2.78295 2.77156 2.53228 1.91747 1.90489 2.90401 2.88813 2.93586 2.06692 2.95111 2.94221 2.86585 2.07178 2.05167 2.92108 2.86549 2.92003 2.07306 2.90358 2.90552 2.69053 2.62124 2.61391 2.68344 2.61803 2.76468 2.73893 2.80264 2.05932 2.05909 2.06379 2.68508 2.64505 2.04009 2.06673 2.06543 2.06381 2.07249 2.06318 2.06424 2.64211 2.61042 2.04899 2.04601 1.87979 1.89295 1.91856 1.83281 1.86050 1.91036 1.99046 2.01085 1.95600 2.08240 2.06071 2.13965 1.93808 2.00427 1.85445 1.87958 1.87525 1.90828 1.94540 1.99789 1.83411 1.94148 1.85217 1.88242 1.93341 1.94846 1.81272 2.00465 1.85145 1.90004 1.89184 1.88694 1.92373 1.90963 1.92787 1.92306 1.97547 2.02599 1.83652 1.90145 1.88112 1.83113 1.92514 1.82495 1.92376 1.92151 1.92202 1.94455 2.15527 2.07386 2.05375 2.06795 2.16690 2.04831 1.99076 2.15193 2.14028 2.08414 2.11607 2.08036 2.09229 2.14392 2.04670 2.10499 2.03935 2.13882 2.10219 2.03468 2.14619 1.94075 1.91718 1.94391 1.87077 1.88019 1.90916 2.07238 2.08658 2.12422 2.10582 2.10426 2.07308 1.97087 1.89198 1.90682 1.90689 1.90763 1.87733 1.96587 1.92794 1.89531 1.89907 1.89634 1.87700 2.16776 2.02438 2.09091 2.11051 2.09573 2.07694 2.11078 2.08579 2.08659 2.09163 2.06163 2.12989 0.96074 -1.29702 2.94169 2.86436 -1.35041 0.75250 0.89063 2.95592 -1.23551 -3.12657 0.03682 -0.00138 3.13323 0.10368 -3.05570 2.85767 -1.20762 0.80792 -1.12742 1.09047 3.10601 1.26872 -2.89907 -0.85807 -1.05565 1.05975 3.10074 -1.19781 0.92976 2.98417 1.11650 -3.03912 -0.98471 3.11152 -0.02977 0.00034 -3.14095 -1.39300 0.83440 2.93389 2.75266 -1.30313 0.79636 0.64090 2.86829 -1.31540 0.97620 -1.07778 3.08550 -3.09878 1.13043 -0.98948 -1.04487 -3.09885 1.06443 -0.73723 -3.01913 1.28623 -2.90599 1.09530 -0.88252 1.34478 -0.93712 -2.91494 -1.97945 2.08398 0.01151 2.08117 -0.13859 -2.21106 0.01930 -2.20046 2.01026 -1.11190 -3.11703 1.01526 1.14087 -0.86425 -3.01515 -3.09943 1.17863 -0.97227 -0.32843 2.84062 -2.55300 0.61605 1.70582 -1.40831 1.72815 -1.42044 -2.49799 0.63661 -0.37518 2.75942 -0.56826 2.55169 -2.65845 0.46150 1.51280 -1.65043 0.24714 -2.91903 2.50139 -0.66478 -1.77143 1.34558 -1.43629 1.62691 0.63147 -2.58851 2.76914 -0.45084 1.20685 -0.86109 -2.97904 -0.92112 -2.98907 1.17617 -3.05850 1.15674 -0.96121 -3.08105 0.06797 0.03338 -3.10078 3.07976 -0.05444 -0.03598 3.11301 3.11198 -0.01233 -0.00597 -3.13028 -0.08684 3.05904 3.13152 -0.00578 -3.07625 0.05797 -0.01287 3.12134 -3.04890 0.07427 0.11806 -3.04196 2.91336 -0.23262 -0.23536 2.90184 -0.02044 3.12085 3.13891 -0.00298 -3.13771 0.02231 0.00830 -3.11486 0.01535 -3.13365 -3.11900 0.01520 3.13838 0.00536 -0.02016 3.13000 0.00151 3.13418 -3.13268 -0.00001</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">0.000052 0.000010 0.003316 0.000545</array>
                        <array dataType="xsd:double" dictRef="g:threshold" size="4">0.000450 0.000300 0.001800 0.001200</array>
                        <array dataType="xsd:string" dictRef="g:converged" size="4">YES YES NO YES</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="preddelta">
                     <list cmlx:templateRef="predicted">
                        <scalar dataType="xsd:double" dictRef="g:predchange">-1.324583e-07</scalar>
                     </list>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:calculation" id="calculation">
            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-311+G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(5D, 7F)</scalar>
                     <module cmlx:templateRef="ernie">
                        <scalar dataType="xsd:double" dictRef="g:thresh">0.10000e-02</scalar>
                        <scalar dataType="xsd:double" dictRef="g:tol">0.10000e-05</scalar>
                        <scalar dataType="xsd:string" dictRef="g:strict">F</scalar>
                     </module>
                     <list cmlx:templateRef="symmadaptcart">
                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">903</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">870</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">870</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1380</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">903</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3818.3773623036</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0832529204</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">C22H24N2O9</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">0.2370957 0.0964249 0.0850962</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= 870 RedAO= T EigKep= 1.52D-06 NBF= 870</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 860 1.00D-06 EigRej= 9.88D-07 NBFU= 860</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= 891 890 891 891 891 MxSgAt= 57 MxSgA2= 57.</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">-1639.88839758538</scalar>
                        </list>
                     </module>
                  </module>
                  <module cmlx:templateRef="l502.footer">
                     <list cmlx:templateRef="scfdone">
                        <list>
                           <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-1639.88839759</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">1.633578395634e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.147079840619e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.379037503590e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4246732800 LenX=  4245070484 LenY=  4244254172</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=    57.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1101">Will process     58 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=1111111</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">17673 words used for storage of precomputed grid.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">Two-electron integrals replicated using symmetry.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="5">MDV= 4246732800 using IRadAn= 1.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Solving linear equations simultaneously, MaxMat= 384.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoF2E skips out because all densities are zero.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="7">CalDSu exits because no D1Ps are significant.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">IRaf= 760000000 NMat= 171 IRICut= 427 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="8">FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">NMat0= 171 NMatS0= 171 NMatT0= 0 NMatD0= 171 NMtDS0= 0 NMtDT0= 0</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">Integrals replicated using symmetry in FoFCou.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="11">Raff kept on since 74.75% of shell-pairs survive, threshold= 0.20 IRatSp=75.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="14">There are 174 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 0 Test12= 8.94D-14 1.00D-09 XBig12= 5.16D+02 1.53D+01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="10">AX will form 171 AO Fock derivatives at one time.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 1 Test12= 8.94D-14 1.00D-09 XBig12= 9.71D+01 1.12D+00.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 2 Test12= 8.94D-14 1.00D-09 XBig12= 8.46D-01 1.16D-01.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 3 Test12= 8.94D-14 1.00D-09 XBig12= 4.44D-03 4.39D-03.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">171 vectors produced by pass 4 Test12= 8.94D-14 1.00D-09 XBig12= 1.25D-05 2.12D-04.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">161 vectors produced by pass 5 Test12= 8.94D-14 1.00D-09 XBig12= 2.07D-08 1.30D-05.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">74 vectors produced by pass 6 Test12= 8.94D-14 1.00D-09 XBig12= 2.88D-11 5.52D-07.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="12">3 vectors produced by pass 7 Test12= 8.94D-14 1.00D-09 XBig12= 4.09D-14 2.31D-08.</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="6">InvSVY: IOpt=1 It= 1 EMax= 1.01D-14</array>
                     <array dataType="xsd:string" dictRef="g:l1002.minotr" size="9">Solved reduced A of dimension 1093 with 174 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 316.37 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">421.649 9.894 292.005 -5.911 -0.668 235.461</array>
                  <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">573.929 22.301 486.889 -15.169 -11.325 399.711</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">PT394714.300S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-12T08:07:45.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-19.18528 -19.18151 -19.17046 -19.16050 -19.13901 -19.13419 -19.12792 -19.12742 -19.11842 -14.35429 -14.33809 -10.31247 -10.29982 -10.28801 -10.28589 -10.28347 -10.28076 -10.26271 -10.25199 -10.24353 -10.23965 -10.21447 -10.21078 -10.20726 -10.20675 -10.20233 -10.20229 -10.19729 -10.19667 -10.19607 -10.18526 -10.18352 -10.16811 -1.12399 -1.11174 -1.08114 -1.07620 -1.07143 -1.06290 -1.05467 -1.03504 -1.02623 -0.94903 -0.93545 -0.88757 -0.87319 -0.84371 -0.80728 -0.79486 -0.77858 -0.76216 -0.75113 -0.73060 -0.72232 -0.69471 -0.69090 -0.66775 -0.65803 -0.65238 -0.63155 -0.62337 -0.62052 -0.60436 -0.58160 -0.57876 -0.57669 -0.56573 -0.55530 -0.53318 -0.53163 -0.52609 -0.51660 -0.51035 -0.50393 -0.49606 -0.49313 -0.48814 -0.48409 -0.47797 -0.47300 -0.46855 -0.46415 -0.46213 -0.46117 -0.45196 -0.44869 -0.43734 -0.43510 -0.42961 -0.42903 -0.42467 -0.42297 -0.41821 -0.41455 -0.40835 -0.40290 -0.40160 -0.39800 -0.39380 -0.39173 -0.38591 -0.38300 -0.37885 -0.36993 -0.36835 -0.36127 -0.35427 -0.34633 -0.34268 -0.33250 -0.30443 -0.30411 -0.30141 -0.29430 -0.29064 -0.28580 -0.28013 -0.27344 -0.25443 -0.23972 -0.23716</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="739">-0.09827 -0.07773 -0.04048 -0.02909 -0.01421 -0.00830 0.00104 0.00245 0.00742 0.00958 0.01948 0.02247 0.02646 0.03013 0.03564 0.03695 0.03888 0.04503 0.04598 0.04850 0.05335 0.05789 0.05969 0.06036 0.06214 0.06941 0.07085 0.07371 0.08104 0.08286 0.08320 0.08546 0.08749 0.09159 0.09761 0.09939 0.10351 0.10584 0.10898 0.11045 0.11194 0.11703 0.11942 0.12026 0.12516 0.12882 0.13103 0.13354 0.13615 0.13996 0.14203 0.14395 0.14725 0.14920 0.15066 0.15281 0.15377 0.15496 0.15903 0.16000 0.16168 0.16290 0.16874 0.17019 0.17167 0.17473 0.17697 0.17753 0.18066 0.18143 0.18292 0.18369 0.18549 0.18962 0.19059 0.19400 0.19552 0.19703 0.19817 0.19984 0.20514 0.20642 0.20833 0.21201 0.21429 0.21622 0.21741 0.22146 0.22242 0.22434 0.22661 0.22904 0.23051 0.23355 0.23566 0.23688 0.24091 0.24521 0.24532 0.24922 0.24980 0.25209 0.25297 0.25657 0.25774 0.26065 0.26290 0.26404 0.26641 0.26876 0.27180 0.27454 0.27587 0.27699 0.28254 0.28494 0.28870 0.28920 0.29156 0.29419 0.29601 0.30009 0.30170 0.30288 0.30790 0.31231 0.31458 0.31550 0.31718 0.31983 0.32385 0.32472 0.32787 0.33346 0.33371 0.33853 0.33890 0.34169 0.34457 0.34723 0.34753 0.34993 0.35458 0.35605 0.35924 0.36077 0.36273 0.36491 0.36663 0.37116 0.37217 0.37407 0.37820 0.38011 0.38485 0.38696 0.38947 0.39528 0.40136 0.40228 0.40529 0.40881 0.41140 0.41371 0.42120 0.42330 0.42620 0.43128 0.43399 0.43833 0.44369 0.44833 0.45544 0.46181 0.46292 0.46691 0.46924 0.47233 0.47743 0.48147 0.48728 0.48857 0.50068 0.50191 0.50782 0.51381 0.51795 0.52542 0.52791 0.53176 0.53434 0.53707 0.54374 0.55035 0.55438 0.55852 0.55958 0.56724 0.56863 0.57414 0.57828 0.58504 0.59445 0.59552 0.59909 0.60325 0.60516 0.60946 0.61462 0.61752 0.62186 0.62619 0.62669 0.63121 0.63324 0.63441 0.64179 0.65000 0.65232 0.65688 0.65818 0.66475 0.67052 0.67289 0.67860 0.68374 0.68647 0.68954 0.69298 0.69515 0.70241 0.70368 0.71000 0.71305 0.71527 0.72019 0.72726 0.72943 0.73175 0.73433 0.74387 0.74471 0.74772 0.74977 0.76036 0.76301 0.76824 0.77285 0.77738 0.77905 0.78284 0.78546 0.78744 0.79745 0.80178 0.80284 0.80915 0.81159 0.81993 0.82428 0.82830 0.83157 0.83925 0.84637 0.84666 0.85062 0.86423 0.86785 0.87850 0.88789 0.88963 0.89176 0.90512 0.90918 0.91713 0.92563 0.92936 0.94187 0.95329 0.95964 0.96213 0.96998 0.97897 0.98376 0.98785 0.99309 0.99967 1.00701 1.01104 1.01953 1.02826 1.03340 1.05021 1.05090 1.05430 1.06192 1.07056 1.07515 1.08816 1.08994 1.09696 1.10394 1.10706 1.10897 1.11414 1.11669 1.11987 1.12665 1.13470 1.14329 1.14562 1.15986 1.16145 1.16779 1.17031 1.17522 1.18058 1.18899 1.19222 1.19791 1.20108 1.20511 1.21151 1.21273 1.21917 1.22421 1.22732 1.24091 1.25165 1.25488 1.25714 1.26128 1.26771 1.27184 1.27954 1.28596 1.28830 1.29269 1.29722 1.31010 1.31812 1.32039 1.33481 1.33597 1.33938 1.34536 1.35106 1.35583 1.36974 1.37688 1.38967 1.39441 1.40913 1.41311 1.42243 1.42958 1.43867 1.44228 1.45891 1.46515 1.47229 1.47382 1.47908 1.48157 1.48361 1.49753 1.49978 1.51042 1.51461 1.51608 1.52153 1.53148 1.53381 1.54280 1.54836 1.54946 1.55079 1.56162 1.56404 1.57144 1.57515 1.58219 1.58676 1.58929 1.59176 1.60160 1.60499 1.60826 1.61367 1.61620 1.62601 1.62798 1.63557 1.63787 1.64414 1.65373 1.65423 1.66266 1.66569 1.67643 1.68379 1.68708 1.69289 1.69597 1.69733 1.70342 1.70778 1.71164 1.71222 1.72438 1.73180 1.73577 1.74428 1.74800 1.75885 1.75974 1.76329 1.76996 1.78005 1.78568 1.79220 1.79880 1.80975 1.82329 1.82587 1.83468 1.84029 1.84382 1.85376 1.86150 1.86546 1.87205 1.88134 1.88940 1.89555 1.90406 1.90786 1.91569 1.91912 1.92072 1.92433 1.92827 1.93488 1.94489 1.94920 1.95153 1.96042 1.96531 1.97181 1.98163 1.98738 2.00287 2.01013 2.01774 2.02403 2.03072 2.03303 2.04206 2.04636 2.05888 2.06060 2.06529 2.08150 2.08319 2.09511 2.10396 2.11180 2.11838 2.12362 2.13510 2.14343 2.15855 2.16110 2.16881 2.17470 2.18551 2.19007 2.19202 2.20158 2.20780 2.21889 2.22888 2.24188 2.25307 2.26108 2.27297 2.27972 2.28382 2.28648 2.30905 2.31727 2.32181 2.32906 2.34476 2.35124 2.35968 2.36885 2.37629 2.38422 2.39641 2.40502 2.40989 2.43011 2.44105 2.44959 2.45982 2.47784 2.48094 2.49264 2.50156 2.52266 2.52734 2.52792 2.55277 2.55369 2.56085 2.56538 2.59077 2.59757 2.60321 2.60637 2.62790 2.63668 2.64481 2.65009 2.65824 2.66972 2.68340 2.68536 2.69872 2.70413 2.70739 2.71438 2.72094 2.73091 2.73834 2.74075 2.74737 2.75875 2.76029 2.77079 2.77759 2.78318 2.78722 2.79101 2.80419 2.81320 2.81958 2.82311 2.83632 2.83981 2.84058 2.85059 2.85486 2.86122 2.86303 2.87500 2.88082 2.88755 2.89152 2.90392 2.91674 2.92479 2.92607 2.94188 2.96379 2.97814 2.98990 3.00141 3.00732 3.01470 3.02566 3.04248 3.05374 3.06316 3.07794 3.08426 3.08541 3.08761 3.09216 3.09943 3.10770 3.11466 3.12166 3.12773 3.13756 3.14146 3.14666 3.15585 3.16729 3.17118 3.18357 3.19241 3.19470 3.19952 3.20224 3.21018 3.21931 3.22210 3.22843 3.24176 3.24490 3.26560 3.27447 3.28211 3.29818 3.30201 3.30843 3.31417 3.32054 3.33377 3.34108 3.35707 3.36811 3.38202 3.38828 3.40475 3.42219 3.44806 3.45895 3.47323 3.48037 3.50694 3.52134 3.54364 3.56368 3.58320 3.61134 3.62425 3.63366 3.66047 3.66931 3.67196 3.69680 3.70752 3.72708 3.76890 3.78450 3.78923 3.82068 3.82208 3.83611 3.84263 3.84668 3.85404 3.85477 3.85868 3.88381 3.89295 3.91497 3.93023 3.93895 3.94957 3.97343 3.99372 4.00898 4.03740 4.09400 4.11791 4.13659 4.16789 4.19116 4.20490 4.22403 4.23654 4.24447 4.27837 4.30960 4.31765 4.37962 4.40142 4.45013 4.49325 4.62421 4.77721 4.83955 4.84047 4.90646 4.97766 5.00624 5.02557 5.03422 5.04317 5.10224 5.12884 5.15000 5.17600 5.21206 5.24708 5.32245 5.36144 5.45578 5.46155 5.46563 5.48951 5.53012 5.55035 5.64593 5.70856 5.72890 5.74283 5.75097 5.79125 5.79772 5.82157 5.82725 23.55564 23.70154 23.75908 23.77535 23.81704 23.83509 23.84808 23.88878 23.89305 23.90419 23.93126 23.94862 23.94936 23.95985 23.97702 23.98788 23.98953 24.00673 24.04817 24.09171 24.10007 24.18046 35.56758 35.64355 49.94948 49.95744 49.96720 49.97572 49.99039 50.00787 50.03029 50.03422 50.05235</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="57">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 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</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="57">-0.116022 -0.209926 -0.091191 -0.251476 -0.306146 -0.413760 -0.268682 -0.305247 -0.414522 -0.080911 -0.466705 -0.416722 -0.572161 0.197959 -0.717276 -0.332457 -0.377441 0.243784 -0.345734 0.139404 0.538978 -0.802362 -0.076124 0.799445 -0.305800 0.405021 -0.238701 -0.215389 -0.256776 0.177229 0.295675 -0.410031 -0.040116 0.177717 0.166652 0.166214 0.228983 0.166932 0.156766 0.155425 0.226300 0.278902 0.344200 0.120072 0.176972 0.155331 0.183932 0.178027 0.169019 0.154478 0.406560 0.431902 0.133588 0.135511 0.290509 0.313348 0.316842</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">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 C</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="33">0.110278 0.068976 0.253009 -0.251476 0.100414 0.018143 -0.268682 0.011596 -0.414522 -0.080911 0.137152 -0.239005 -0.405510 0.364174 -0.717276 -0.103474 -0.377441 0.243784 -0.345734 0.139404 0.538978 -0.802362 -0.076124 0.799445 0.173322 0.405021 -0.118629 0.300846 0.244748 0.177229 0.295675 -0.276443 0.095395</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">-1.90977886e-01 9.33794811e-01 -5.12507442e-02</array>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l716.polarizability">
                     <array cmlx:templateRef="polariz"
                            dataType="xsd:double"
                            dictRef="cc:polarizability"
                            size="6">4.21648920e+02 9.89422507e+00 2.92004925e+02 -5.91136435e+00 -6.67764665e-01 2.35460554e+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">-2.1031 -1.5013 -0.0005 -0.0003 0.0003 5.1144 32.3431 38.2618 50.3343</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx"
                             dictRef="cc:vibrations"
                             id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="165">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</array>
                        <array dataType="xsd:string"
                               delimiter="|"
                               dictRef="cc:irrep"
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                        <array dataType="xsd:integer" dictRef="cc:adapted" size="1">870</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">870</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1380</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">903</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3818.3773623036</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0832529204</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">C22H24N2O9</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">0.2370957 0.0964249 0.0850962</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= 870 RedAO= T EigKep= 1.52D-06 NBF= 870</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 860 1.00D-06 EigRej= 9.88D-07 NBFU= 860</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= 891 890 891 891 891 MxSgAt= 57 MxSgA2= 57.</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">-1639.88839758524</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839758560</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000355</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839758526</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000337</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">-1639.88839759</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.633578394768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.147079840411e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.379037502369e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4246732800 LenX=  4245070484 LenY=  4244254172</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">PT4888.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-12T08:11:11.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-19.18528 -19.18151 -19.17046 -19.16050 -19.13901 -19.13419 -19.12792 -19.12742 -19.11842 -14.35429 -14.33809 -10.31247 -10.29982 -10.28801 -10.28589 -10.28347 -10.28076 -10.26271 -10.25199 -10.24353 -10.23965 -10.21447 -10.21078 -10.20726 -10.20675 -10.20233 -10.20229 -10.19729 -10.19667 -10.19607 -10.18526 -10.18352 -10.16811 -1.12399 -1.11174 -1.08114 -1.07620 -1.07143 -1.06290 -1.05467 -1.03504 -1.02623 -0.94903 -0.93545 -0.88757 -0.87319 -0.84371 -0.80728 -0.79486 -0.77858 -0.76216 -0.75113 -0.73060 -0.72232 -0.69471 -0.69090 -0.66775 -0.65803 -0.65238 -0.63155 -0.62337 -0.62052 -0.60436 -0.58160 -0.57876 -0.57669 -0.56573 -0.55530 -0.53318 -0.53163 -0.52609 -0.51660 -0.51035 -0.50393 -0.49606 -0.49313 -0.48814 -0.48409 -0.47797 -0.47300 -0.46855 -0.46415 -0.46213 -0.46117 -0.45196 -0.44869 -0.43734 -0.43510 -0.42961 -0.42903 -0.42467 -0.42297 -0.41821 -0.41455 -0.40835 -0.40290 -0.40160 -0.39800 -0.39380 -0.39173 -0.38591 -0.38300 -0.37885 -0.36993 -0.36835 -0.36127 -0.35427 -0.34633 -0.34268 -0.33250 -0.30443 -0.30411 -0.30141 -0.29430 -0.29064 -0.28580 -0.28013 -0.27344 -0.25443 -0.23972 -0.23716</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="739">-0.09827 -0.07773 -0.04048 -0.02909 -0.01421 -0.00830 0.00104 0.00245 0.00742 0.00958 0.01948 0.02247 0.02646 0.03013 0.03564 0.03695 0.03888 0.04503 0.04598 0.04850 0.05335 0.05789 0.05969 0.06036 0.06214 0.06941 0.07085 0.07371 0.08104 0.08286 0.08320 0.08546 0.08749 0.09159 0.09761 0.09939 0.10351 0.10584 0.10898 0.11045 0.11194 0.11703 0.11942 0.12026 0.12516 0.12882 0.13103 0.13354 0.13615 0.13996 0.14203 0.14395 0.14725 0.14920 0.15066 0.15281 0.15377 0.15496 0.15903 0.16000 0.16168 0.16290 0.16874 0.17019 0.17167 0.17473 0.17697 0.17753 0.18066 0.18143 0.18292 0.18369 0.18549 0.18962 0.19059 0.19400 0.19552 0.19703 0.19817 0.19984 0.20514 0.20642 0.20833 0.21201 0.21429 0.21622 0.21741 0.22146 0.22242 0.22434 0.22661 0.22904 0.23051 0.23355 0.23566 0.23688 0.24091 0.24521 0.24532 0.24922 0.24980 0.25209 0.25297 0.25657 0.25774 0.26065 0.26290 0.26404 0.26641 0.26876 0.27180 0.27454 0.27587 0.27699 0.28254 0.28494 0.28870 0.28920 0.29156 0.29419 0.29601 0.30009 0.30170 0.30288 0.30790 0.31231 0.31458 0.31550 0.31718 0.31983 0.32385 0.32472 0.32787 0.33346 0.33371 0.33853 0.33890 0.34169 0.34457 0.34723 0.34753 0.34993 0.35458 0.35605 0.35924 0.36077 0.36273 0.36491 0.36663 0.37116 0.37217 0.37407 0.37820 0.38011 0.38485 0.38696 0.38947 0.39528 0.40136 0.40228 0.40529 0.40881 0.41140 0.41371 0.42120 0.42330 0.42620 0.43128 0.43399 0.43833 0.44369 0.44833 0.45544 0.46181 0.46292 0.46691 0.46924 0.47233 0.47743 0.48147 0.48728 0.48857 0.50068 0.50191 0.50782 0.51381 0.51795 0.52542 0.52791 0.53176 0.53434 0.53707 0.54374 0.55035 0.55438 0.55852 0.55958 0.56724 0.56863 0.57414 0.57828 0.58504 0.59445 0.59552 0.59909 0.60325 0.60516 0.60946 0.61462 0.61752 0.62186 0.62619 0.62669 0.63121 0.63324 0.63441 0.64179 0.65000 0.65232 0.65688 0.65818 0.66475 0.67052 0.67289 0.67860 0.68374 0.68647 0.68954 0.69298 0.69515 0.70241 0.70368 0.71000 0.71305 0.71527 0.72019 0.72726 0.72943 0.73175 0.73433 0.74387 0.74471 0.74772 0.74977 0.76036 0.76301 0.76824 0.77285 0.77738 0.77905 0.78284 0.78546 0.78744 0.79745 0.80178 0.80284 0.80915 0.81159 0.81993 0.82428 0.82830 0.83157 0.83925 0.84637 0.84666 0.85062 0.86423 0.86785 0.87850 0.88789 0.88963 0.89176 0.90512 0.90918 0.91713 0.92563 0.92936 0.94187 0.95329 0.95964 0.96213 0.96998 0.97897 0.98376 0.98785 0.99309 0.99967 1.00701 1.01104 1.01953 1.02826 1.03340 1.05021 1.05090 1.05430 1.06192 1.07056 1.07515 1.08816 1.08994 1.09696 1.10394 1.10706 1.10897 1.11414 1.11669 1.11987 1.12665 1.13470 1.14329 1.14562 1.15986 1.16145 1.16779 1.17031 1.17522 1.18058 1.18899 1.19222 1.19791 1.20108 1.20511 1.21151 1.21273 1.21917 1.22421 1.22732 1.24091 1.25165 1.25488 1.25714 1.26128 1.26771 1.27184 1.27954 1.28596 1.28830 1.29269 1.29722 1.31010 1.31812 1.32039 1.33481 1.33597 1.33938 1.34536 1.35106 1.35583 1.36974 1.37688 1.38967 1.39441 1.40913 1.41311 1.42243 1.42958 1.43867 1.44228 1.45891 1.46515 1.47229 1.47382 1.47908 1.48157 1.48361 1.49753 1.49978 1.51042 1.51461 1.51608 1.52153 1.53148 1.53381 1.54280 1.54836 1.54946 1.55079 1.56162 1.56404 1.57144 1.57515 1.58219 1.58676 1.58929 1.59176 1.60160 1.60499 1.60826 1.61367 1.61620 1.62601 1.62798 1.63557 1.63787 1.64414 1.65373 1.65423 1.66266 1.66569 1.67643 1.68379 1.68708 1.69289 1.69597 1.69733 1.70342 1.70778 1.71164 1.71222 1.72438 1.73180 1.73577 1.74428 1.74800 1.75885 1.75974 1.76329 1.76996 1.78005 1.78568 1.79220 1.79880 1.80975 1.82329 1.82587 1.83468 1.84029 1.84382 1.85376 1.86150 1.86546 1.87205 1.88134 1.88940 1.89555 1.90406 1.90786 1.91569 1.91912 1.92072 1.92433 1.92827 1.93488 1.94489 1.94920 1.95153 1.96042 1.96531 1.97181 1.98163 1.98738 2.00287 2.01013 2.01774 2.02403 2.03072 2.03303 2.04206 2.04636 2.05888 2.06060 2.06529 2.08150 2.08319 2.09511 2.10396 2.11180 2.11838 2.12362 2.13510 2.14343 2.15855 2.16110 2.16881 2.17470 2.18551 2.19007 2.19202 2.20158 2.20780 2.21889 2.22888 2.24188 2.25307 2.26108 2.27297 2.27972 2.28382 2.28648 2.30905 2.31727 2.32181 2.32906 2.34476 2.35124 2.35968 2.36885 2.37629 2.38422 2.39641 2.40502 2.40989 2.43011 2.44105 2.44959 2.45982 2.47784 2.48094 2.49264 2.50156 2.52266 2.52734 2.52792 2.55277 2.55369 2.56085 2.56538 2.59077 2.59757 2.60321 2.60637 2.62790 2.63668 2.64481 2.65009 2.65824 2.66972 2.68340 2.68536 2.69872 2.70413 2.70739 2.71438 2.72094 2.73091 2.73834 2.74075 2.74737 2.75875 2.76029 2.77079 2.77759 2.78318 2.78722 2.79101 2.80419 2.81320 2.81958 2.82311 2.83632 2.83981 2.84058 2.85059 2.85486 2.86122 2.86303 2.87500 2.88082 2.88755 2.89152 2.90392 2.91674 2.92479 2.92607 2.94188 2.96379 2.97814 2.98990 3.00141 3.00732 3.01470 3.02566 3.04248 3.05374 3.06316 3.07794 3.08426 3.08541 3.08761 3.09216 3.09943 3.10770 3.11466 3.12166 3.12773 3.13756 3.14146 3.14666 3.15585 3.16729 3.17118 3.18357 3.19241 3.19470 3.19952 3.20224 3.21018 3.21931 3.22210 3.22843 3.24176 3.24490 3.26560 3.27447 3.28211 3.29818 3.30201 3.30843 3.31417 3.32054 3.33377 3.34108 3.35707 3.36811 3.38202 3.38828 3.40475 3.42219 3.44806 3.45895 3.47323 3.48037 3.50694 3.52134 3.54364 3.56368 3.58320 3.61134 3.62425 3.63366 3.66047 3.66931 3.67196 3.69680 3.70752 3.72708 3.76890 3.78450 3.78923 3.82068 3.82208 3.83611 3.84263 3.84668 3.85404 3.85477 3.85868 3.88381 3.89295 3.91497 3.93023 3.93895 3.94957 3.97343 3.99372 4.00898 4.03740 4.09400 4.11791 4.13659 4.16789 4.19116 4.20490 4.22403 4.23654 4.24447 4.27837 4.30960 4.31765 4.37962 4.40142 4.45013 4.49325 4.62421 4.77721 4.83955 4.84047 4.90646 4.97766 5.00624 5.02557 5.03422 5.04317 5.10224 5.12884 5.15000 5.17600 5.21206 5.24708 5.32245 5.36144 5.45578 5.46155 5.46563 5.48951 5.53012 5.55035 5.64593 5.70856 5.72890 5.74283 5.75097 5.79125 5.79772 5.82157 5.82725 23.55564 23.70154 23.75908 23.77535 23.81704 23.83509 23.84808 23.88878 23.89305 23.90419 23.93126 23.94862 23.94936 23.95985 23.97702 23.98788 23.98953 24.00673 24.04817 24.09171 24.10007 24.18046 35.56758 35.64355 49.94948 49.95744 49.96720 49.97572 49.99039 50.00787 50.03029 50.03422 50.05235</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.116022 -0.209926 -0.091191 -0.251476 -0.306146 -0.413759 -0.268682 -0.305247 -0.414522 -0.080911 -0.466705 -0.416722 -0.572161 0.197959 -0.717276 -0.332457 -0.377441 0.243783 -0.345734 0.139403 0.538978 -0.802363 -0.076124 0.799445 -0.305800 0.405021 -0.238701 -0.215389 -0.256776 0.177229 0.295675 -0.410031 -0.040116 0.177717 0.166652 0.166214 0.228983 0.166932 0.156766 0.155425 0.226300 0.278902 0.344200 0.120072 0.176972 0.155331 0.183932 0.178028 0.169019 0.154478 0.406560 0.431902 0.133588 0.135511 0.290509 0.313348 0.316842</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">-0.4854 2.3735 -0.1303</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4261</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-182.5034 -199.4487 -198.6110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7771 8.7934 -4.7207</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0176 -5.9277 -5.0900 -0.7771 8.7934 -4.7207</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.6208 24.0979 -11.7416 -1.2834 59.9089 -43.7283 -47.0650 -38.0999 4.7824 -4.0004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10476.3031 -3718.3777 -2002.8833 89.5520 333.0297 -6.3347 -56.1869 34.6765 -106.3169 -2804.1385 -2210.5729 -978.8784 50.5154 4.2195 42.6267</array>
                  </list>
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               <property dictRef="cc:virtualorbs">
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                     </module>
                  </list>
               </module>
            </module>
         </module>
      </module>
      <module cmlx:templateRef="job" dictRef="cc:job" id="job">
         <module dictRef="cc:environment" id="environment">
            <parameterList>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:run.date">
                  <scalar dataType="xsd:string">12-Jan-2023</scalar>
               </parameter>
               <parameter dictRef="cc:program">
                  <scalar dataType="xsd:string">Gaussian 16</scalar>
               </parameter>
               <parameter dictRef="cc:program.date">
                  <scalar dataType="xsd:string">3-Jul-2019</scalar>
               </parameter>
               <parameter dictRef="cc:version">
                  <scalar dataType="xsd:string">EM64L-G16RevC.01</scalar>
               </parameter>
            </parameterList>
         </module>
         <module dictRef="cc:initialization" id="initialization">
            <parameterList>
               <parameter dictRef="cc:degfreedom">
                  <scalar cmlx:templateRef="degfreedom" dataType="xsd:integer">165</scalar>
               </parameter>
               <parameter dictRef="cc:frameworkgroup">
                  <scalar cmlx:templateRef="framework" dataType="xsd:string">C1[X(C22H24N2O9)]</scalar>
               </parameter>
               <parameter dictRef="cc:method">
                  <scalar dataType="xsd:string">RB3LYP TD-FC</scalar>
               </parameter>
               <parameter dictRef="cc:basis">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:operation">
                  <scalar dataType="xsd:string">SP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">#P</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">B3LYP</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">6-311+G(d,p)</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">EmpiricalDispersion=gd3</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">geom=check</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">guess=read</scalar>
               </parameter>
               <parameter dictRef="g:keyword">
                  <scalar dataType="xsd:string">td=(singlets,nstates=10)</scalar>
               </parameter>
            </parameterList>
            <molecule cmlx:templateRef="atom"
                      formalCharge="0"
                      id="mol.l202.orient"
                      spinMultiplicity="1">
               <atomArray>
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                  </atom>
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                  </atom>
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                        id="a10"
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                        id="a11"
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                        id="a13"
                        x3="1.27017"
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                        id="a14"
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                        id="a22"
                        x3="-2.951886"
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                        id="a23"
                        x3="1.975977"
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                  </atom>
                  <atom elementType="C"
                        id="a24"
                        x3="-3.500318"
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                  </atom>
                  <atom elementType="C"
                        id="a25"
                        x3="2.738004"
                        y3="2.530237"
                        z3="1.292119">
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                        id="a26"
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                        id="a36"
                        x3="0.13464"
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                        id="a37"
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               <formula concise="C22H24N2O9"/>
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               </property>
               <formula convention="iupac:inchi" inline="InChI=1/22C.2N.9O.24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;10;11;1;2;3;4;5;6;7;8;9;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nO0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0858,1.4471,3.0188;-1.3321,-1.0102,2.602;1.7477,1.7906,-.8106;-.5728,-2.5343,-.1067;-3.2565,-2.2584,1.2881;1.7608,-2.6037,-.8795;-3.5717,1.3729,-1.7144;4.3156,-2.9277,-1.2479;-5.2296,-2.1434,-.1408;-1.0988,2.4472,-.8679;-5.5371,-.4735,-1.6301;-1.3137,.7918,1.0162;1.2702,.4634,1.2004;.013,1.2971,1.6048;-1.4594,-.7174,1.2077;-1.5165,1.098,-.4934;2.3063,1.3329,.4294;.9601,-.8169,.4491;-.3186,-1.4431,.4584;-2.8058,-1.1892,.6939;3.5124,.4752,.0164;-2.9519,.694,-.8987;1.976,-1.4373,-.2628;-3.5003,-.5226,-.2993;2.738,2.5302,1.2921;3.3074,-.8752,-.372;4.7836,1.0187,-.0731;-.9217,2.6397,-2.3171;-1.8736,3.5329,-.2582;4.4045,-1.641,-.8506;-4.8121,-1.0938,-.6893;5.8597,.2463,-.5254;5.6785,-1.0681,-.9097;-2.1079,1.2737,1.5934;1.7479,.1895,2.1484;.1346,2.3136,1.2432;-.8628,.4256,-1.0624;1.8739,3.0879,1.6526;3.3394,3.217,.6972;3.3121,2.2068,2.1631;-.3761,.601,3.3846;-1.6695,-1.9026,2.7594;.8768,2.2055,-.6509;4.9607,2.0484,.1985;-1.8697,2.673,-2.8615;-.3811,3.5761,-2.4773;-.3051,1.8309,-2.7151;-2.9028,3.58,-.6343;-1.9004,3.4197,.8274;-1.3776,4.481,-.4782;-4.1649,-2.4624,.8231;.7891,-2.8552,-.6965;6.8482,.6883,-.5811;6.4968,-1.6796,-1.2685;-5.1884,.3874,-2.0386;-6.4267,-.8737,-1.8843;3.3838,-3.2045,-1.2429;</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/D/oxytetracycline/gaussian/gas/CONF3/op</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/29=2,38=1,172=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/12=2,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,38=6/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">8/6=1,10=2,108=10/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">9/41=10,42=1,48=1,70=2/14</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/5=1,9=1/99</scalar>
                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">Electronic spectrum oxytetracycline CONF3 gas</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="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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</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">903</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">870</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">870</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">1380</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">903</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3818.3773623036</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0832529204</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">C22H24N2O9</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">0.2370957 0.0964249 0.0850962</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= 870 RedAO= T EigKep= 1.52D-06 NBF= 870</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 860 1.00D-06 EigRej= 9.88D-07 NBFU= 860</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= 891 890 891 891 891 MxSgAt= 57 MxSgA2= 57.</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">-1639.88839758524</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839758530</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000063</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.88839758511</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000000000191</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">-1639.88839759</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">3</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.633578394768e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.147079840411e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.379037502369e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4246732800 LenX=  4245070484 LenY=  4244254172</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">3.2252</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">384.42</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0065</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">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63836</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19305</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.20379</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_tote">
                           <scalar dataType="xsd:double" dictRef="g:tddft_totale">-1639.76987202</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">3.3819</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">366.61</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.2609</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">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.18216</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.22724</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.63291</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">3.5186</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">352.37</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0112</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">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.19147</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.60517</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11540</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11328</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.22182</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">3.6570</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">339.03</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0610</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">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11724</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.15242</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.43746</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.46641</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.13758</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.11036</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">3.7516</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">330.48</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0190</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_s2">0.000</scalar>
                           </list>
                        </list>
                        <list cmlx:templateRef="l914_excit2">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.16569</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">116</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11639</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.41389</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.38834</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.30490</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">3.8217</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">324.42</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0982</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">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.12335</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.28614</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14053</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.19630</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.56195</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">7</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.2914</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">288.91</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0426</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">116</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.35708</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.56730</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15001</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l914_excitations1">
                        <list cmlx:templateRef="l914_excit1">
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_enumber">8</scalar>
                              <scalar dataType="xsd:string" dictRef="g:tddft_ttype">Singlet-A</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_eenergy">4.3371</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">285.87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0045</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">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20576</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.64463</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10798</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.10547</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">4.3737</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">283.48</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0027</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">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.10972</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">116</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.54201</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">117</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.30554</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.25640</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">119</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14278</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">4.4943</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_wavelength">275.87</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_oscillator_strength">0.0019</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">113</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.16183</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">113</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.11145</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">122</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.25914</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">115</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.15394</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">118</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.20731</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">123</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.14353</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">120</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">0.46504</scalar>
                           </list>
                           <list>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalstart">121</scalar>
                              <scalar dataType="xsd:integer" dictRef="g:tddft_orbitalend">124</scalar>
                              <scalar dataType="xsd:double" dictRef="g:tddft_unknown">-0.17376</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT120619.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-12T09:35:03.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-19.18528 -19.18151 -19.17046 -19.16050 -19.13901 -19.13419 -19.12792 -19.12742 -19.11842 -14.35429 -14.33809 -10.31247 -10.29982 -10.28801 -10.28589 -10.28347 -10.28076 -10.26271 -10.25199 -10.24353 -10.23965 -10.21447 -10.21078 -10.20726 -10.20675 -10.20233 -10.20229 -10.19729 -10.19667 -10.19607 -10.18526 -10.18352 -10.16811 -1.12399 -1.11174 -1.08114 -1.07620 -1.07143 -1.06290 -1.05467 -1.03504 -1.02623 -0.94903 -0.93545 -0.88757 -0.87319 -0.84371 -0.80728 -0.79486 -0.77858 -0.76216 -0.75113 -0.73060 -0.72232 -0.69471 -0.69090 -0.66775 -0.65803 -0.65238 -0.63155 -0.62337 -0.62052 -0.60436 -0.58160 -0.57876 -0.57669 -0.56573 -0.55530 -0.53318 -0.53163 -0.52609 -0.51660 -0.51035 -0.50393 -0.49606 -0.49313 -0.48814 -0.48409 -0.47797 -0.47300 -0.46855 -0.46415 -0.46213 -0.46117 -0.45196 -0.44869 -0.43734 -0.43510 -0.42961 -0.42903 -0.42467 -0.42297 -0.41821 -0.41455 -0.40835 -0.40290 -0.40160 -0.39800 -0.39380 -0.39173 -0.38591 -0.38300 -0.37885 -0.36993 -0.36835 -0.36127 -0.35427 -0.34633 -0.34268 -0.33250 -0.30443 -0.30411 -0.30141 -0.29430 -0.29064 -0.28580 -0.28013 -0.27344 -0.25443 -0.23972 -0.23716</array>
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50.00787 50.03029 50.03422 50.05235</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.116022 -0.209926 -0.091191 -0.251476 -0.306146 -0.413759 -0.268682 -0.305247 -0.414522 -0.080911 -0.466705 -0.416722 -0.572161 0.197959 -0.717276 -0.332457 -0.377441 0.243783 -0.345734 0.139403 0.538978 -0.802363 -0.076124 0.799445 -0.305800 0.405021 -0.238701 -0.215389 -0.256776 0.177229 0.295675 -0.410031 -0.040116 0.177717 0.166652 0.166214 0.228983 0.166932 0.156766 0.155425 0.226300 0.278902 0.344200 0.120072 0.176972 0.155331 0.183932 0.178028 0.169019 0.154478 0.406560 0.431902 0.133588 0.135511 0.290509 0.313348 0.316842</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">-0.4854 2.3735 -0.1303</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.4261</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-182.5034 -199.4487 -198.6110</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.7771 8.7934 -4.7207</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.0176 -5.9277 -5.0900 -0.7771 8.7934 -4.7207</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-21.6208 24.0979 -11.7416 -1.2834 59.9089 -43.7283 -47.0650 -38.0999 4.7824 -4.0004</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10476.3031 -3718.3777 -2002.8833 89.5520 333.0297 -6.3347 -56.1869 34.6765 -106.3169 -2804.1385 -2210.5729 -978.8784 50.5154 4.2195 42.6267</array>
                  </list>
               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="121">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23</scalar>
                           <formula concise="C 22.0 H 24.0 N 2.0 O 9.0" formalCharge="0">
                              <atomArray count="22.0 24.0 2.0 9.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2023-01-12T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Electronic spectrum oxytetracyclineCONF3 gas</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=-1639.8883976</scalar>
                           <scalar dataType="xsd:string">RMSD=5.730e-10</scalar>
                           <scalar dataType="xsd:string">PG=C01 [X(C22H24N2O9)]</scalar>
                        </list>
                     </list>
                  </list>
                  <list id="molRoot0">
                     <module id="moleculeRoot">
                        <list type="molecule">
                           <atom elementType="O" id="a1"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-0.122145336</scalar>
                           <scalar dataType="xsd:string">3.0696484736</scalar>
                           <scalar dataType="xsd:string">1.3967430749</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a2"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">1.3785107417</scalar>
                           <scalar dataType="xsd:string">2.6066380672</scalar>
                           <scalar dataType="xsd:string">-0.9052416729</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a3"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.9127282795</scalar>
                           <scalar dataType="xsd:string">-0.7855148741</scalar>
                           <scalar dataType="xsd:string">1.6709234194</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a4"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.8290879261</scalar>
                           <scalar dataType="xsd:string">-0.1612538499</scalar>
                           <scalar dataType="xsd:string">-2.4129808097</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a5"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.4446303284</scalar>
                           <scalar dataType="xsd:string">1.2970574104</scalar>
                           <scalar dataType="xsd:string">-1.9071531347</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a6"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-1.470720315</scalar>
                           <scalar dataType="xsd:string">-0.9845701774</scalar>
                           <scalar dataType="xsd:string">-2.6971818147</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a7"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">3.4366985421</scalar>
                           <scalar dataType="xsd:string">-1.5894547166</scalar>
                           <scalar dataType="xsd:string">1.8302195957</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a8"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">-3.9715236111</scalar>
                           <scalar dataType="xsd:string">-1.4159435246</scalar>
                           <scalar dataType="xsd:string">-3.2698736591</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="O" id="a9"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">5.4204257079</scalar>
                           <scalar dataType="xsd:string">-0.0860674433</scalar>
                           <scalar dataType="xsd:string">-1.5452150709</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a10"/>
                           <scalar dataType="xsd:string">0</scalar>
                           <scalar dataType="xsd:string">0.8513330593</scalar>
                           <scalar dataType="xsd:string">-0.7637038095</scalar>
                           <scalar dataType="xsd:string">2.6177840762</scalar>
                        </list>
                        <list type="molecule">
                           <atom elementType="N" id="a11"/>
                           <scalar dataType="xsd:string">0</scalar>
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                        <scalar dataType="xsd:integer">0</scalar>
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                  </atom>
               </atomArray>
               <bondArray/>
               <formula concise="C22H24N2O9"/>
               <property dictRef="cml:molmass">
                  <scalar units="unit:dalton">436.24339999999967</scalar>
               </property>
               <formula convention="iupac:inchi" inline="InChI=1/22C.2N.9O.24H">
                  <scalar dataType="xsd:integer" id="auxInfo">AuxInfo=1/0/N:12;13;14;15;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;10;11;1;2;3;4;5;6;7;8;9;34;35;36;37;38;39;40;41;42;43;44;45;46;47;48;49;50;51;52;53;54;55;56;57/rA:57nO0O0O0O0O0O0O0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.0858,1.4471,3.0188;-1.3321,-1.0102,2.602;1.7477,1.7906,-.8106;-.5728,-2.5343,-.1067;-3.2565,-2.2584,1.2881;1.7608,-2.6037,-.8795;-3.5717,1.3729,-1.7144;4.3156,-2.9277,-1.2479;-5.2296,-2.1434,-.1408;-1.0988,2.4472,-.8679;-5.5371,-.4735,-1.6301;-1.3137,.7918,1.0162;1.2702,.4634,1.2004;.013,1.2971,1.6048;-1.4594,-.7174,1.2077;-1.5165,1.098,-.4934;2.3063,1.3329,.4294;.9601,-.8169,.4491;-.3186,-1.4431,.4584;-2.8058,-1.1892,.6939;3.5124,.4752,.0164;-2.9519,.694,-.8987;1.976,-1.4373,-.2628;-3.5003,-.5226,-.2993;2.738,2.5302,1.2921;3.3074,-.8752,-.372;4.7836,1.0187,-.0731;-.9217,2.6397,-2.3171;-1.8736,3.5329,-.2582;4.4045,-1.641,-.8506;-4.8121,-1.0938,-.6893;5.8597,.2463,-.5254;5.6785,-1.0681,-.9097;-2.1079,1.2737,1.5934;1.7479,.1895,2.1484;.1346,2.3136,1.2432;-.8628,.4256,-1.0624;1.8739,3.0879,1.6526;3.3394,3.217,.6972;3.3121,2.2068,2.1631;-.3761,.601,3.3846;-1.6695,-1.9026,2.7594;.8768,2.2055,-.6509;4.9607,2.0484,.1985;-1.8697,2.673,-2.8615;-.3811,3.5761,-2.4773;-.3051,1.8309,-2.7151;-2.9028,3.58,-.6343;-1.9004,3.4197,.8274;-1.3776,4.481,-.4782;-4.1649,-2.4624,.8231;.7891,-2.8552,-.6965;6.8482,.6883,-.5811;6.4968,-1.6796,-1.2685;-5.1884,.3874,-2.0386;-6.4267,-.8737,-1.8843;3.3838,-3.2045,-1.2429;</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/D/oxytetracycline/gaussian/gas/CONF3/op</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read</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=1,74=-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=6/2</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 oxytetracycline CONF3 gas</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="57">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</array>
                     <array cmlx:templateRef="iatwgt"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="atmwgt"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="nucspn"
                            dataType="xsd:integer"
                            dictRef="x:x"
                            size="57">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 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</array>
                     <array cmlx:templateRef="atzeff"
                            dataType="xsd:double"
                            dictRef="x:x"
                            size="57">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 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</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">1701</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">1503</array>
                        <array dataType="xsd:string" dictRef="cc:symm" size="1">A</array>
                     </list>
                     <scalar dataType="xsd:integer" dictRef="cc:basiscount">1503</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:primbasis">2178</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:cartesianbasis">1701</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:alphae">121</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:betae">121</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:nucrepener">3818.3773623036</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">57</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">57</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">F</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IExCor=  402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX=  0.200000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">ScaDFX=  0.800000  0.720000  1.000000  0.810000 ScalE2=  1.000000  1.000000</scalar>
                     <scalar dataType="xsd:string" dictRef="g:misc">IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=131</scalar>
                  </module>
                  <module cmlx:templateRef="l301.dispersion">
                     <scalar dataType="xsd:string" dictRef="g:empdispersion">Grimme-D3</scalar>
                     <scalar dataType="xsd:double" dictRef="g:dispenergy" units="nonsi:hartree">-0.0832529204</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">C22H24N2O9</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">0.2370957 0.0964249 0.0850962</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= 1503 RedAO= T EigKep= 1.08D-06 NBF= 1503</array>
                        <array dataType="xsd:string" dictRef="g:basis" size="7">NBsUse= 1490 1.00D-06 EigRej= 9.59D-07 NBFU= 1490</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= 1659 1653 1653 1656 1659 MxSgAt= 57 MxSgA2= 57.</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">-1639.89563155778</scalar>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99380990050</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.098178342726</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99359925890</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">0.000210641606</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99434289999</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000743641093</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99444472904</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000101829051</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99445356785</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000008838807</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99445473731</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000001169458</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99445485961</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000122305</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99445487527</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000015659</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99445487619</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000916</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99445487653</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000347</scalar>
                           </list>
                        </list>
                     </module>
                     <module cmlx:templateRef="l502.ediff">
                        <list cmlx:templateRef="l502.ediff">
                           <list>
                              <scalar dataType="xsd:double" dictRef="g:l502.e">-1639.99445487686</scalar>
                              <scalar dataType="xsd:double" dictRef="g:l502.deltae">-0.000000000324</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">-1639.99445488</scalar>
                           <scalar dataType="xsd:integer" dictRef="cc:ncycle">12</scalar>
                        </list>
                     </list>
                     <module cmlx:templateRef="scfdone">
                        <list cmlx:templateRef="scfdone">
                           <list>
                              <scalar dataType="xsd:double" dictRef="cc:kinener">1.633059024501e+03</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:potener">-1.147105249989e+04</scalar>
                              <scalar dataType="xsd:double" dictRef="cc:eener">4.379704911128e+03</scalar>
                           </list>
                        </list>
                     </module>
                  </module>
                  <list cmlx:templateRef="l502">
                     <scalar dataType="xsd:string" dictRef="g:l502">Using DIIS extrapolation, IDIIS=  1040.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l502">NGot=  4246732800 LenX=  4240889804 LenY=  4237994702</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">PT127357.800S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:date">2023-01-12T11:03:42.000</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="121">-19.18305 -19.17933 -19.16927 -19.15992 -19.13682 -19.13168 -19.12733 -19.12598 -19.11839 -14.35200 -14.33699 -10.30861 -10.29596 -10.28408 -10.28246 -10.27981 -10.27720 -10.26028 -10.24963 -10.24073 -10.23678 -10.21146 -10.20724 -10.20507 -10.20433 -10.20018 -10.19944 -10.19525 -10.19420 -10.19333 -10.18313 -10.18127 -10.16595 -1.11910 -1.10714 -1.07723 -1.07253 -1.06659 -1.05814 -1.05005 -1.03227 -1.02367 -0.94661 -0.93226 -0.88465 -0.86998 -0.84053 -0.80398 -0.79231 -0.77561 -0.75925 -0.74843 -0.72846 -0.72050 -0.69209 -0.68774 -0.66512 -0.65486 -0.64966 -0.62838 -0.62072 -0.61750 -0.60138 -0.57905 -0.57574 -0.57378 -0.56252 -0.55225 -0.53074 -0.52923 -0.52338 -0.51431 -0.50773 -0.50172 -0.49375 -0.49069 -0.48577 -0.48191 -0.47561 -0.47086 -0.46652 -0.46198 -0.46025 -0.45909 -0.44984 -0.44696 -0.43566 -0.43329 -0.42829 -0.42719 -0.42284 -0.42134 -0.41638 -0.41296 -0.40666 -0.40167 -0.40047 -0.39651 -0.39195 -0.39010 -0.38454 -0.38149 -0.37687 -0.36798 -0.36675 -0.36001 -0.35374 -0.34531 -0.34154 -0.33131 -0.30347 -0.30205 -0.29978 -0.29335 -0.28932 -0.28517 -0.27874 -0.27148 -0.25333 -0.23877 -0.23589</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="1369">-0.09657 -0.07543 -0.03872 -0.02834 -0.01351 -0.00892 -0.00016 0.00186 0.00644 0.00888 0.01829 0.02181 0.02561 0.02893 0.03472 0.03606 0.03821 0.04412 0.04514 0.04869 0.05240 0.05672 0.05863 0.05962 0.06102 0.06861 0.06943 0.07244 0.07951 0.08203 0.08220 0.08455 0.08608 0.09005 0.09555 0.09769 0.10179 0.10437 0.10710 0.10881 0.11111 0.11531 0.11751 0.11912 0.12278 0.12618 0.12975 0.13158 0.13353 0.13603 0.13969 0.14199 0.14534 0.14675 0.14770 0.14972 0.15075 0.15251 0.15519 0.15759 0.15874 0.15968 0.16629 0.16813 0.16936 0.17123 0.17352 0.17523 0.17667 0.17874 0.17987 0.18049 0.18155 0.18659 0.18756 0.18986 0.19013 0.19428 0.19519 0.19698 0.20060 0.20157 0.20554 0.20666 0.20968 0.21113 0.21306 0.21588 0.21723 0.21962 0.22023 0.22374 0.22641 0.22920 0.22994 0.23165 0.23440 0.24005 0.24048 0.24294 0.24343 0.24487 0.24607 0.25095 0.25320 0.25367 0.25633 0.25819 0.26051 0.26161 0.26452 0.26892 0.26917 0.27031 0.27547 0.27807 0.27877 0.28058 0.28268 0.28703 0.28927 0.29258 0.29371 0.29535 0.30035 0.30333 0.30564 0.30617 0.30833 0.30997 0.31222 0.31394 0.31688 0.32093 0.32378 0.32618 0.32701 0.32989 0.33152 0.33430 0.33514 0.33778 0.33926 0.34139 0.34277 0.34720 0.34890 0.35005 0.35109 0.35369 0.35639 0.35960 0.36333 0.36669 0.36700 0.37209 0.37373 0.37562 0.37806 0.38131 0.38514 0.38772 0.39111 0.39338 0.39406 0.39670 0.40236 0.40495 0.40645 0.40760 0.41000 0.41177 0.41667 0.41970 0.42338 0.42714 0.43068 0.43474 0.43593 0.43781 0.44023 0.44291 0.44443 0.44714 0.45204 0.45387 0.45630 0.45889 0.46081 0.46403 0.46598 0.46902 0.47564 0.47831 0.47951 0.48473 0.48742 0.49046 0.49167 0.49637 0.49690 0.50378 0.50437 0.50622 0.51053 0.51242 0.51801 0.51950 0.52227 0.52851 0.52932 0.53429 0.53810 0.54075 0.54232 0.54590 0.55039 0.55197 0.55388 0.55544 0.55640 0.55997 0.56141 0.56600 0.57033 0.57241 0.57549 0.57813 0.58094 0.58437 0.58684 0.58805 0.59151 0.59658 0.59806 0.60103 0.60384 0.60821 0.61010 0.61328 0.61567 0.61927 0.62337 0.62633 0.63212 0.63379 0.63433 0.64201 0.64493 0.64921 0.65093 0.65392 0.65518 0.65856 0.66048 0.66538 0.66972 0.67127 0.67286 0.67404 0.67802 0.68238 0.68437 0.68980 0.69114 0.69499 0.69750 0.70208 0.70582 0.71021 0.71332 0.71390 0.71645 0.72010 0.72272 0.72445 0.72910 0.73162 0.73527 0.74107 0.74204 0.74755 0.74978 0.75139 0.75242 0.75610 0.76076 0.76715 0.76956 0.77367 0.77526 0.78239 0.78367 0.78960 0.79529 0.79652 0.79826 0.80172 0.80381 0.80695 0.81378 0.81745 0.82061 0.82948 0.83284 0.83663 0.84166 0.84292 0.84522 0.85125 0.85604 0.85792 0.86142 0.87038 0.87597 0.87756 0.87940 0.87979 0.88688 0.88900 0.89402 0.89997 0.90565 0.90798 0.91124 0.91551 0.92114 0.92790 0.93295 0.93431 0.93745 0.94342 0.94632 0.95333 0.95479 0.95787 0.96336 0.96782 0.96900 0.98116 0.98414 0.98665 0.99211 0.99786 1.00095 1.01000 1.01329 1.01446 1.01791 1.02444 1.02795 1.03232 1.03583 1.04227 1.04504 1.04731 1.05127 1.05298 1.05990 1.06267 1.06509 1.07129 1.07143 1.07324 1.07952 1.08460 1.08633 1.08944 1.09463 1.10072 1.10388 1.10560 1.10886 1.11067 1.11276 1.11426 1.11827 1.12200 1.12481 1.12779 1.13226 1.13546 1.13692 1.14343 1.14727 1.14973 1.15281 1.15499 1.15895 1.16364 1.16438 1.16595 1.17257 1.17850 1.18136 1.18302 1.18423 1.18629 1.18707 1.19259 1.19588 1.19650 1.20027 1.20614 1.20917 1.21144 1.21704 1.21879 1.22177 1.22778 1.22951 1.23269 1.23387 1.24124 1.24266 1.24429 1.25241 1.25551 1.25688 1.26122 1.26221 1.26534 1.26822 1.27470 1.27768 1.27938 1.28451 1.28711 1.29041 1.29577 1.30055 1.30133 1.30508 1.31005 1.31371 1.32181 1.32527 1.32808 1.33218 1.33627 1.33771 1.34310 1.34514 1.34960 1.35295 1.35730 1.36029 1.36699 1.36897 1.37236 1.37496 1.37724 1.37979 1.38258 1.38977 1.39481 1.39854 1.40164 1.40707 1.40764 1.40825 1.41421 1.41665 1.41821 1.42469 1.42985 1.43677 1.43768 1.43976 1.44267 1.44650 1.45106 1.45267 1.45695 1.46005 1.46437 1.46834 1.47206 1.47470 1.47866 1.48507 1.48773 1.49276 1.49521 1.49957 1.50263 1.50416 1.50877 1.51046 1.51803 1.52049 1.52257 1.52937 1.53039 1.53274 1.53949 1.54021 1.54249 1.54833 1.54906 1.55690 1.56215 1.56586 1.56594 1.57016 1.57307 1.57496 1.58712 1.59203 1.59801 1.60039 1.60661 1.60838 1.61303 1.61846 1.61972 1.62307 1.62504 1.63043 1.63273 1.64369 1.64580 1.65335 1.66151 1.66481 1.66943 1.67404 1.68009 1.68602 1.68939 1.69735 1.70269 1.71243 1.71849 1.72669 1.72912 1.73215 1.73373 1.73746 1.74552 1.74796 1.75160 1.75222 1.75757 1.76450 1.76778 1.77350 1.77779 1.78752 1.79200 1.79800 1.80267 1.80956 1.81566 1.81756 1.82655 1.82987 1.83776 1.84499 1.85079 1.86025 1.86496 1.86710 1.87224 1.87733 1.88228 1.89087 1.89179 1.89786 1.89992 1.90623 1.92058 1.92411 1.93029 1.93135 1.93195 1.93889 1.94630 1.95062 1.95907 1.96263 1.96902 1.97175 1.97729 1.98021 1.98752 1.99434 2.00254 2.00827 2.01201 2.01474 2.02317 2.02988 2.03084 2.03625 2.04350 2.04802 2.05715 2.05834 2.06792 2.07104 2.07199 2.07741 2.08232 2.08823 2.09370 2.10376 2.10540 2.11050 2.11742 2.12394 2.13609 2.14101 2.14120 2.14739 2.15590 2.15926 2.16739 2.17240 2.17318 2.18031 2.18871 2.19681 2.20363 2.21505 2.22251 2.22834 2.23720 2.24130 2.24191 2.25284 2.26308 2.26611 2.26914 2.27578 2.28340 2.29034 2.29319 2.30800 2.31552 2.32175 2.32758 2.33645 2.34667 2.34993 2.35311 2.37088 2.37313 2.38366 2.38979 2.39386 2.39631 2.40721 2.41622 2.42862 2.44019 2.44709 2.44969 2.45862 2.46430 2.47207 2.47257 2.47777 2.48332 2.48427 2.49795 2.51406 2.52320 2.52581 2.54742 2.54964 2.55916 2.56892 2.58824 2.59878 2.60425 2.61135 2.61359 2.63245 2.63907 2.64708 2.65099 2.66613 2.66944 2.67979 2.68341 2.68678 2.70016 2.70851 2.73270 2.73613 2.75027 2.75920 2.76606 2.77399 2.78085 2.78934 2.79645 2.80625 2.80841 2.81367 2.81781 2.82923 2.83241 2.83862 2.84776 2.85771 2.86070 2.86724 2.87240 2.87550 2.88717 2.88754 2.89204 2.89819 2.90416 2.90788 2.92184 2.92453 2.92969 2.93514 2.94150 2.94851 2.95297 2.95807 2.97029 2.97377 2.98023 2.98425 2.99057 2.99949 3.00555 3.01486 3.01873 3.02651 3.03209 3.03944 3.04297 3.04871 3.05398 3.05846 3.06656 3.07220 3.07972 3.08734 3.08931 3.09228 3.10034 3.10355 3.11058 3.11142 3.11741 3.12869 3.13770 3.14102 3.14646 3.14898 3.15587 3.16271 3.16514 3.17306 3.17711 3.19045 3.19076 3.19619 3.20034 3.20819 3.21780 3.22085 3.22151 3.23122 3.23293 3.24050 3.25054 3.25233 3.25921 3.26184 3.26328 3.26965 3.27546 3.28281 3.28438 3.28919 3.29363 3.29981 3.30628 3.30834 3.31849 3.32066 3.32440 3.32787 3.33874 3.34420 3.34817 3.34912 3.35572 3.36190 3.36584 3.36766 3.36815 3.37173 3.38094 3.38738 3.38934 3.39412 3.40269 3.40544 3.41288 3.42438 3.43022 3.43683 3.43958 3.44177 3.44919 3.45201 3.45897 3.46665 3.47236 3.47541 3.48540 3.48853 3.49203 3.49775 3.50247 3.50578 3.51171 3.51743 3.51964 3.52222 3.52450 3.53152 3.53440 3.54871 3.55042 3.56329 3.56541 3.57324 3.57589 3.57995 3.58618 3.58951 3.59769 3.60633 3.61549 3.61597 3.62347 3.62492 3.63409 3.63777 3.64087 3.64460 3.65057 3.65460 3.66631 3.66719 3.67631 3.68626 3.69351 3.69705 3.70376 3.71088 3.71599 3.72612 3.72958 3.73573 3.74139 3.74871 3.75555 3.75864 3.76405 3.77058 3.77663 3.78386 3.78963 3.80000 3.81033 3.81235 3.81758 3.81944 3.83339 3.84047 3.84342 3.84914 3.86003 3.86551 3.86997 3.87276 3.89024 3.89341 3.90063 3.90701 3.91094 3.91821 3.92114 3.92790 3.93168 3.93299 3.94536 3.95106 3.95497 3.96098 3.96550 3.97065 3.97932 3.98900 4.00366 4.00847 4.02264 4.02880 4.03350 4.03896 4.04444 4.04641 4.05616 4.06012 4.07529 4.08043 4.08763 4.09755 4.10204 4.10321 4.11174 4.11902 4.12304 4.13537 4.13754 4.14683 4.15121 4.16125 4.16928 4.18196 4.18269 4.18746 4.19269 4.19984 4.20701 4.21190 4.21538 4.22801 4.23445 4.23913 4.26332 4.27460 4.28511 4.29129 4.29441 4.30018 4.30362 4.30837 4.32356 4.32686 4.33294 4.33832 4.34763 4.35375 4.35810 4.36084 4.36840 4.37459 4.38098 4.38317 4.38709 4.39557 4.40296 4.40400 4.41008 4.41927 4.42245 4.42713 4.43412 4.44134 4.44333 4.45147 4.45815 4.46514 4.47254 4.48065 4.48576 4.49664 4.49946 4.50392 4.51462 4.51764 4.52663 4.53174 4.54323 4.55322 4.56400 4.56890 4.57257 4.57790 4.59595 4.60328 4.61144 4.61637 4.62549 4.62893 4.63547 4.64675 4.64868 4.66069 4.66956 4.67672 4.68082 4.69182 4.70822 4.71986 4.72660 4.73252 4.74165 4.74539 4.75593 4.77541 4.78425 4.78749 4.79679 4.81476 4.82414 4.83154 4.84156 4.85094 4.85718 4.86792 4.88574 4.89974 4.91089 4.91903 4.92401 4.93205 4.93896 4.95458 4.97512 4.98586 4.99473 5.01551 5.02136 5.03344 5.04246 5.06350 5.07768 5.09366 5.10862 5.12485 5.14923 5.16132 5.16244 5.17458 5.18187 5.18515 5.18984 5.22331 5.23514 5.24484 5.25070 5.25747 5.26777 5.27158 5.27676 5.29071 5.30487 5.30971 5.32785 5.33465 5.35119 5.35352 5.36295 5.37677 5.39505 5.41440 5.41863 5.42577 5.43888 5.44717 5.46322 5.46517 5.47797 5.48552 5.49709 5.51043 5.51418 5.52244 5.52665 5.53879 5.54362 5.54716 5.56195 5.57331 5.57665 5.58338 5.58712 5.59296 5.60685 5.61347 5.61532 5.62335 5.63521 5.64791 5.65309 5.66538 5.67323 5.68237 5.68343 5.68717 5.70618 5.72287 5.72827 5.74347 5.74759 5.75984 5.76373 5.77599 5.77955 5.79309 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25.40699 25.47630 25.51993 25.77588 36.11580 36.14514 50.23544 50.27757 50.29694 50.31637 50.35149 50.36598 50.39820 50.43647 50.45670</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="57">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="57">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 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</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="57">-0.754544 -0.812740 -0.683547 -0.951606 -0.848773 -0.910545 -0.815338 -0.793224 -0.927278 -0.172314 -0.825096 -0.292862 -0.484713 0.790222 0.712520 0.190770 0.185633 0.064373 0.544621 0.647094 0.313197 -0.175954 0.468893 0.201328 -0.352635 0.787278 -0.337672 -0.154758 -0.254331 0.238651 0.763879 -0.132978 -0.387195 0.117029 0.096069 0.175990 0.153373 0.168618 0.160441 0.155989 0.271833 0.273013 0.369840 0.139919 0.174479 0.153827 0.180794 0.162727 0.171364 0.149612 0.449688 0.461565 0.136295 0.143703 0.296705 0.231164 0.365606</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">-0.4729 2.2656 -0.1294</array>
                     <scalar dataType="xsd:double" dictRef="x:dipole">2.3181</scalar>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-182.0075 -198.4814 -197.5072</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">-0.9484 8.4013 -4.4846</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">10.6578 -5.8160 -4.8418 -0.9484 8.4013 -4.4846</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">-25.9754 20.5219 -10.6029 -1.4097 55.0478 -43.8082 -46.2900 -37.7906 4.7849 -3.7371</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-10465.7349 -3707.0122 -1993.9569 81.0670 327.1411 -8.3659 -52.8677 31.7490 -101.9039 -2785.4138 -2202.4300 -973.3288 52.1165 1.1800 42.1253</array>
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               </property>
               <property dictRef="cc:virtualorbs">
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               </property>
               <property dictRef="cc:occupiedorbs">
                  <array dataType="xsd:string" delimiter="|" size="121">(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-DEPAZ23</scalar>
                           <formula concise="C 22.0 H 24.0 N 2.0 O 9.0" formalCharge="0">
                              <atomArray count="22.0 24.0 2.0 9.0" elementType="C H N O"/>
                           </formula>
                           <scalar dataType="xsd:string" dictRef="cc:jobname">APULGAR</scalar>
                           <scalar dataType="xsd:date">2023-01-12T00:00:00.000</scalar>
                           <scalar dataType="xsd:string" dictRef="g:zmat">0</scalar>
                        </list>
                        <scalar dataType="xsd:string" dictRef="cc:title">Single Point oxytetracycline CONF3 gas</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>
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