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               <module cmlx:templateRef="entering" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:string" dictRef="g:link0">g16</scalar>
                  <array dataType="xsd:string" dictRef="g:command" size="3">/usr/local/g16/l1.exe "/home/student/Silvia/narasin_-1/geom/Gau-1277525.inp" -scrdir="/home/student/Silvia/narasin_-1/geom/"</array>
               </module>
               <module cmlx:templateRef="l1" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l1.end">
                     <array dataType="xsd:string" dictRef="g:kk" size="1">NProcShared=48</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Mem=54Gb</array>
                     <array dataType="xsd:string" dictRef="g:kk" size="1">Chk=mol</array>
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">#N B3LYP/6-31G(d,p) SCF(Conver=8) SCRF=(PCM,Solvent=Water) Opt(Tight)</scalar>
                     <list cmlx:templateRef="control">
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6,38=1/1,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,12=2,15=1,17=6,18=5,40=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2201,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4//1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(2)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99//99</scalar>
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                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">3/5=1,6=6,7=101,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5,75=-5/1,2,3</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">4/5=5,16=3,69=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">5/5=2,6=8,8=3,13=1,38=5,53=1/2,8</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">7/30=1/1,2,3,16</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">1/7=10,18=20,19=15,26=6/3(-5)</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">2/9=110,15=1/2</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">6/7=2,8=2,9=2,10=2,19=2,28=1/1</scalar>
                        <scalar dataType="xsd:string" dictRef="g:control">99/9=1/99</scalar>
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               <module cmlx:templateRef="l101" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l101.title">
                     <scalar cmlx:templateRef="title" dataType="xsd:string" dictRef="cc:title">NEW-compound opt 6-31G**</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                     <scalar dataType="xsd:string" dictRef="x:l101"/>
                  </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">
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                        <array dataType="xsd:string" dictRef="g:symbol" size="397">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="397">13 13 13 12 12 12 14 14 14 13 13 13 19 19 19 14 14 14 29 29 29 17 17 17 99 99 99 43 43 43 32 32 32 101 101 101 122 122 122 1 1 1 17 17 17 26 26 26 1 1 1 15 15 15 26 26 26 1 1 1 15 15 15 17 17 17 1 1 1 2 2 2 20 20 20 1 1 1 2 2 2 16 16 16 2 2 2 3 3 3 28 28 28 2 2 3 3 18 18 12 12 12 55 55 55 56 56 56 4 4 4 12 12 12 59 59 59 14 14 14 31 31 31 60 60 60 14 14 14 22 22 22 60 60 60 3 3 3 25 25 25 61 61 61 3 3 3 21 21 21 61 61 61 5 5 13 13 62 62 19 19 19 33 33 33 63 63 63 19 19 19 22 22 22 63 63 63 17 17 17 66 66 66 67 67 67 7 7 7 29 29 29 39 39 39 7 7 7 27 27 27 39 39 39 7 7 7 27 27 27 29 29 29 19 19 40 40 68 68 19 19 19 35 35 35 68 68 68 14 14 74 74 4 4 4 24 24 24 75 75 75 6 6 6 36 36 36 80 80 80 6 6 6 34 34 34 80 80 80 32 32 32 46 46 46 84 84 84 32 32 32 38 38 38 84 84 84 9 9 9 25 25 25 32 32 32 47 47 47 85 85 85 32 32 32 42 42 42 85 85 85 35 35 35 48 48 48 86 86 86 35 35 35 38 38 38 86 86 86 24 24 24 88 88 88 89 89 89 25 25 25 90 90 90 91 91 91 43 43 43 51 51 51 92 92 92 42 42 42 51 51 51 92 92 92 42 42 42 43 43 43 92 92 92 6 6 6 41 41 41 95 95 95 43 43 43 53 53 53 100 100 100 43 43 52 52 100 100 45 45 45 120 120 120 121 121 121</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="397">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 52 52 52 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="397">12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 17 17 17 29 29 29 20 20 20 32 32 32 43 43 43 24 24 24 38 38 38 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 33 33 33 33 33 33 33 33 33 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 39 39 39 39 39 39 39 39 39 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 30 30 30 30 44 44 44 44 44 44 44 44 44 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 46 46 46 46 46 46 46 46 46 37 37 37 37 37 37 42 42 42 42 42 42 42 42 42 47 47 47 47 47 47 47 47 47 38 38 38 38 38 38 38 38 38 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 51 51 51 51 51 51 51 51 51 45 45 45 45 45 45 45 45 45 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="397">15 17 26 2 16 20 1 16 20 3 18 28 2 18 28 21 25 61 12 23 59 24 44 75 13 30 62 34 36 80 41 45 95 27 29 39 34 37 87 16 55 56 16 55 56 16 55 56 4 23 59 4 23 59 4 23 59 69 70 71 69 70 71 69 70 71 15 57 58 15 57 58 15 57 58 5 30 62 5 30 62 5 30 62 22 31 60 22 31 60 22 31 60 30 74 30 74 30 74 13 57 58 13 57 58 13 57 58 27 66 67 27 66 67 27 66 67 21 64 65 21 64 65 21 64 65 77 78 79 77 78 79 77 78 79 22 33 63 22 33 63 22 33 63 35 40 68 35 40 68 35 40 68 28 76 28 76 28 76 18 64 65 18 64 65 18 64 65 81 82 83 81 82 83 81 82 83 24 72 73 24 72 73 24 72 73 23 72 73 23 72 73 23 72 73 4 44 75 4 44 75 4 44 75 49 88 89 49 88 89 49 88 89 9 37 9 37 9 37 50 90 91 50 90 91 50 90 91 20 76 20 76 96 97 98 96 97 98 96 97 98 38 46 84 38 46 84 38 46 84 42 47 85 42 47 85 42 47 85 8 37 87 8 37 87 8 37 87 102 103 104 102 103 104 102 103 104 38 48 86 38 48 86 41 93 94 41 93 94 41 93 94 105 106 107 105 106 107 105 106 107 8 34 87 8 34 87 8 34 87 108 109 110 108 109 110 108 109 110 111 112 113 111 112 113 111 112 113 114 115 116 114 115 116 114 115 116 36 93 94 36 93 94 36 93 94 6 45 95 6 45 95 6 45 95 117 118 119 117 118 119 117 118 119 52 53 100 52 53 100 52 53 100 54 120 121 54 120 121 54 120 121 10 11 10 11 10 11 123 124 125 123 124 125 123 124 125</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="397">-10.1728 110.3744 -127.9346 104.1273 -12.6502 -135.9026 69.2393 -174.6779 -50.8088 -106.5067 130.3118 11.4619 -91.0001 28.2195 146.7574 -5.2398 129.1292 -120.4028 173.5859 -60.2349 56.2437 61.4701 -174.1642 -59.1797 -167.7468 -48.3433 70.9476 110.7046 -19.8914 -135.3334 -33.971 -164.9042 81.6767 77.6096 -39.6032 -163.5976 166.6202 -62.8005 52.2642 28.9755 -86.6957 150.6679 -89.8792 154.4495 31.8131 144.4902 28.8189 -93.8175 169.9181 45.9187 -71.519 -73.0983 162.9023 45.4646 51.4666 -72.5328 170.0295 52.6979 -65.2181 172.599 -62.2215 179.8625 57.6796 172.4277 54.5117 -67.6712 30.3089 150.7783 -86.2743 -87.1651 33.3043 156.2517 151.2721 -88.2586 34.6888 61.7012 -58.8973 -177.163 -178.541 60.8605 -57.4053 -57.7698 -178.3683 63.366 64.6161 -167.6752 -49.9835 -54.3097 73.3991 -168.9093 -172.6019 -44.8932 72.7984 18.5921 -155.9753 136.7322 -37.8353 -100.4779 84.9546 -35.2677 -155.9787 82.9324 82.78 -37.931 -159.02 -157.6568 81.6322 -39.4568 54.8828 -65.6036 175.0012 178.6395 58.1532 -61.2421 -63.3885 176.1251 56.7299 58.8575 -176.0397 -61.4857 -70.8162 54.2866 168.8406 174.1625 -60.7347 53.8194 74.2231 -166.9005 -45.1018 -159.5159 -40.6395 81.1593 -44.2757 74.6006 -163.6006 9.0642 -121.2986 125.1251 -123.565 106.0721 -7.5041 121.4709 -8.892 -122.4683 -74.9483 157.2148 41.3383 62.0757 -65.7612 178.3623 177.492 49.655 -66.2214 -156.3839 15.1969 -34.099 137.4818 84.3411 -104.0781 -36.6121 -161.1358 83.517 94.2577 -30.266 -145.6131 -155.2818 80.1945 -35.1526 -176.2592 -57.3853 62.522 52.2243 171.0982 -68.9945 -59.1213 59.7526 179.6599 -53.2155 -174.9172 68.4925 68.5489 -53.1527 -169.743 -174.0346 64.2638 -52.3265 -64.5209 56.4436 175.2289 52.9769 173.9414 -67.2733 -179.8179 -58.8533 59.932 60.4516 -59.6813 -179.5207 -55.9466 -176.0794 64.0812 178.9633 58.8305 -61.0089 174.7719 52.3682 -62.9961 -69.1046 168.4917 53.1274 54.5592 -67.8445 176.7912 -2.6613 170.8527 125.6366 -60.8495 -118.7468 54.7671 -69.7256 172.0555 55.0107 160.6803 42.4614 -74.5834 45.5054 -72.7135 170.2417 -5.1591 -176.7908 169.3988 -2.2329 54.0721 -65.2859 173.4011 176.4886 57.1307 -64.1824 -62.0984 178.5437 57.2306 41.1797 172.38 -73.1392 170.8172 -57.9825 56.4983 -72.6338 58.5665 173.0473 49.7858 -77.8223 168.6622 -77.7372 154.6548 41.1393 165.41 37.8019 -75.7136 -157.2007 79.4658 -44.2498 70.3439 -52.9896 -176.7052 -42.8243 -166.1578 70.1266 -169.1618 -48.1982 72.6336 -36.4332 84.5304 -154.6378 76.5105 -162.5258 -41.6941 -79.7866 147.6996 33.6089 106.539 -25.9747 -140.0654 -24.1362 -148.6979 96.3975 103.0128 -21.5489 -136.4535 -144.3637 91.0746 -23.83 -60.0171 -178.5464 60.2301 172.4318 53.9026 -67.3209 57.3704 -61.1589 177.6176 62.222 -175.3384 -51.5681 -166.2697 -43.8301 79.9402 -50.7832 71.6564 -164.5733 -160.1616 -42.6556 78.8525 71.2067 -171.2873 -49.7792 -45.3216 72.1844 -166.3075 178.8516 59.715 -62.306 -58.0875 -177.2241 60.7549 56.1637 -62.9729 175.0061 69.9389 -170.9632 -52.0126 -168.6423 -49.5444 69.4062 -55.616 63.4819 -177.5675 -27.25 96.7903 -148.2654 -155.3884 -31.3481 83.5962 89.9917 -145.968 -31.0237 57.8994 -174.8767 -59.2609 -177.0766 -49.8528 65.7631 -58.6085 68.6154 -175.7688 76.2428 -162.4717 -44.2298 -49.3023 71.9832 -169.7749 -168.7586 -47.4731 70.7688 45.15 -80.034 166.059 -83.0405 151.7755 37.8686 160.7963 35.6123 -78.2947 61.7104 -178.4152 -62.2702 -170.7688 -50.8944 65.2506 -60.179 59.6955 175.8404 -133.8177 38.181 95.8789 -92.1224 -16.8589 155.1398 166.09 46.4824 -75.6065 45.3504 -74.2572 163.6539 -69.7508 170.6416 48.5527</array>
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                     </list>
                  </module>
               </module>
               <module cmlx:templateRef="l301.basis" dictRef="cc:userDefinedModule">
                  <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">125</scalar>
                  <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                  <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                  <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
               </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 163 out of a maximum of 750</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="7">All quantities printed in internal units (Hartrees-Bohrs-Radians)</array>
                     <array cmlx:templateRef="eigenvaluelist" dataType="xsd:double" dictRef="" size="369">0.00148 0.00161 0.00184 0.00194 0.00204 0.00209 0.00228 0.00243 0.00245 0.00261 0.00270 0.00285 0.00305 0.00309 0.00340 0.00340 0.00345 0.00401 0.00421 0.00447 0.00487 0.00514 0.00564 0.00591 0.00632 0.00654 0.00671 0.00687 0.00840 0.00960 0.01014 0.01081 0.01121 0.01151 0.01246 0.01295 0.01346 0.01406 0.01644 0.01747 0.01804 0.02450 0.02632 0.02715 0.02740 0.02760 0.02897 0.03109 0.03142 0.03161 0.03233 0.03273 0.03403 0.03568 0.03610 0.03669 0.03803 0.03832 0.03935 0.03967 0.03988 0.04055 0.04094 0.04162 0.04243 0.04269 0.04320 0.04412 0.04449 0.04484 0.04503 0.04554 0.04603 0.04631 0.04670 0.04677 0.04702 0.04734 0.04777 0.04832 0.04841 0.04873 0.04910 0.04914 0.04958 0.05035 0.05093 0.05152 0.05161 0.05201 0.05214 0.05247 0.05270 0.05279 0.05288 0.05299 0.05318 0.05346 0.05403 0.05427 0.05449 0.05465 0.05489 0.05497 0.05506 0.05519 0.05538 0.05551 0.05560 0.05569 0.05590 0.05623 0.05667 0.05673 0.05705 0.05732 0.05827 0.05869 0.05998 0.06057 0.06158 0.06268 0.06296 0.06493 0.06764 0.06834 0.06869 0.07003 0.07198 0.07246 0.07298 0.07489 0.07731 0.07749 0.07884 0.07913 0.07982 0.08149 0.08210 0.08283 0.08420 0.08463 0.08503 0.08575 0.08610 0.08729 0.08846 0.08964 0.09132 0.09371 0.09538 0.09796 0.09912 0.09967 0.11395 0.11573 0.11935 0.12216 0.12392 0.12645 0.12776 0.13342 0.13647 0.14063 0.14267 0.14387 0.14737 0.14861 0.15110 0.15336 0.15484 0.15513 0.15599 0.15725 0.15758 0.15837 0.15864 0.15914 0.15924 0.15936 0.15964 0.15974 0.15980 0.15984 0.15994 0.15996 0.15998 0.16000 0.16004 0.16005 0.16011 0.16015 0.16022 0.16030 0.16041 0.16047 0.16077 0.16093 0.16101 0.16151 0.16168 0.16183 0.16228 0.16260 0.16321 0.16426 0.16704 0.16721 0.17222 0.17691 0.17943 0.17999 0.18240 0.18307 0.18538 0.18567 0.18927 0.19044 0.19169 0.19717 0.19862 0.20153 0.20359 0.20393 0.20614 0.21497 0.21732 0.22045 0.22214 0.22771 0.23219 0.23788 0.24179 0.24422 0.25020 0.25441 0.25854 0.25914 0.26132 0.26508 0.26641 0.26774 0.26858 0.27024 0.27230 0.27327 0.27382 0.27602 0.27628 0.27674 0.27792 0.28012 0.28081 0.28160 0.28205 0.28261 0.28363 0.28432 0.28526 0.28581 0.28644 0.28830 0.28849 0.29208 0.29225 0.29297 0.29371 0.29774 0.29833 0.29935 0.30021 0.30678 0.30787 0.31089 0.31336 0.31440 0.31816 0.31890 0.31938 0.31956 0.31964 0.31978 0.31987 0.32012 0.32027 0.32053 0.32069 0.32083 0.32104 0.32118 0.32119 0.32136 0.32159 0.32166 0.32168 0.32171 0.32178 0.32182 0.32187 0.32194 0.32197 0.32198 0.32200 0.32210 0.32219 0.32220 0.32225 0.32258 0.32273 0.32284 0.32307 0.32318 0.32324 0.32338 0.32356 0.32377 0.32394 0.32428 0.32430 0.32439 0.32448 0.32482 0.32510 0.32540 0.32564 0.32589 0.32602 0.32642 0.32659 0.32718 0.32760 0.32776 0.32877 0.32882 0.33018 0.33218 0.33233 0.33523 0.33863 0.34195 0.34342 0.34488 0.35097 0.35146 0.35181 0.35541 0.35777 0.35905 0.36196 0.36602 0.37086 0.37504 0.37668 0.38462 0.39064 0.39448 0.40163 0.41047 0.42020 0.42368 0.45304 0.46415 0.48935 0.55140 0.57820 0.67742 0.91953 0.93422 0.97614</array>
                  </module>
                  <module cmlx:templateRef="rfo">
                     <list cmlx:templateRef="rfo">
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                  <module cmlx:templateRef="preddelta">
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                  <module cmlx:templateRef="l103.optimizedparam">
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                        <scalar dataType="xsd:string" dictRef="g:optimization">Optimization completed.</scalar>
                        <scalar dataType="xsd:string" dictRef="g:optimization">-- Stationary point found.</scalar>
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                        <array dataType="xsd:string" dictRef="g:symbol" size="396">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396</array>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">-5.0532 -0.3982 5.4514 109.5414 76.3266 -55.7053</array>
                     <array dataType="xsd:double" dictRef="cc:octapole" size="10">816.5823 -393.7072 -297.2968 458.7172 -592.0728 -548.9466 339.6223 -288.7989 -415.5859 412.9481</array>
                     <array dataType="xsd:double" dictRef="cc:hexadecapole" size="15">-37217.6732 -26882.7319 -5431.9183 9563.0345 4549.3655 8631.8315 -2426.2508 3481.5111 -2581.8621 -12615.6097 -8721.7931 -6139.5534 -2507.9460 2120.2357 3686.5335</array>
                  </list>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.orient">
                     <molecule cmlx:templateRef="atom" formalCharge="-1" id="mol.l202.orient" spinMultiplicity="1">
                        <atomArray>
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                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a2" x3="3.327321" y3="0.96698" z3="-1.146804">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a3" x3="2.658039" y3="1.79626" z3="0.958485">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a4" x3="2.744843" y3="-4.638514" z3="-1.006709">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a5" x3="6.342138" y3="-1.144099" z3="-1.500867">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a6" x3="-4.721501" y3="1.539909" z3="1.104406">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a7" x3="3.319551" y3="-6.484772" z3="1.11743">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a8" x3="-2.416314" y3="1.04287" z3="-2.157113">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a9" x3="0.327677" y3="1.254036" z3="-1.182645">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a10" x3="-5.63142" y3="5.298799" z3="3.199552">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="O" id="a11" x3="-4.551271" y3="3.385441" z3="3.471081">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a12" x3="2.879992" y3="-2.224083" z3="-0.695694">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a13" x3="4.068925" y3="-0.265049" z3="-1.307796">
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                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a14" x3="3.685968" y3="1.86187" z3="-0.053291">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a15" x3="2.409477" y3="-1.778306" z3="-2.092023">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a16" x3="3.581808" y3="-0.937514" z3="-2.587755">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a17" x3="3.675484" y3="-3.556242" z3="-0.760344">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a18" x3="3.849584" y3="3.274177" z3="-0.664804">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a19" x3="1.501731" y3="2.698584" z3="0.972488">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a20" x3="5.57128" y3="0.052998" z3="-1.293164">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a21" x3="1.417659" y3="3.841831" z3="-0.090218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a22" x3="2.494749" y3="3.763981" z3="-1.186084">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a23" x3="4.524049" y3="-3.851418" z3="0.485253">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a24" x3="4.220659" y3="-6.336713" z3="-0.000785">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a25" x3="0.183906" y3="1.878317" z3="1.133205">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a26" x3="1.70586" y3="-2.304785" z3="0.287128">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a27" x3="5.221237" y3="-5.210353" z3="0.339257">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a28" x3="4.988161" y3="1.476704" z3="0.62856">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a29" x3="3.399648" y3="-5.908214" z3="-1.248173">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a30" x3="5.885572" y3="0.681059" z3="0.039111">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a31" x3="4.535885" y3="4.30343" z3="0.257815">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a32" x3="-4.827128" y3="0.177526" z3="0.613047">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a33" x3="1.331062" y3="5.241263" z3="0.556341">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a34" x3="-4.064274" y3="0.057233" z3="-0.736971">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a35" x3="-0.28494" y3="1.133817" z3="-0.126102">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a36" x3="-6.274971" y3="-0.365154" z3="0.600362">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a37" x3="-1.462248" y3="0.1434" z3="-0.085112">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a38" x3="-2.707218" y3="0.80613" z3="-0.76089">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a39" x3="4.934507" y3="-7.696354" z3="-0.142146">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a40" x3="-0.964644" y3="2.742242" z3="1.719737">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a41" x3="-6.827963" y3="2.090192" z3="-0.090707">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a42" x3="-7.265163" y3="0.605996" z3="-0.086036">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a43" x3="-5.904341" y3="2.386531" z3="1.11465">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a44" x3="2.299598" y3="-6.893866" z3="-1.639209">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a45" x3="-5.476804" y3="3.870084" z3="1.302885">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a46" x3="-3.94552" y3="-1.385398" z3="-1.267397">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a47" x3="-6.729571" y3="-0.773232" z3="2.016668">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a48" x3="-1.702486" y3="-0.499407" z3="1.296609">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a49" x3="5.866193" y3="-7.867945" z3="-1.349827">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
                              </property>
                           </atom>
                           <atom elementType="C" id="a50" x3="-0.790727" y3="3.154321" z3="3.187868">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a51" x3="-8.064229" y3="2.999316" z3="-0.190191">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a52" x3="-4.288499" y3="4.367314" z3="0.448581">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="C" id="a53" x3="-5.177083" y3="4.213942" z3="2.772218">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="C" id="a54" x3="-4.463392" y3="4.326313" z3="-1.074929">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           <atom elementType="H" id="a55" x3="1.512247" y3="-1.138073" z3="-2.023175">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a56" x3="2.180963" y3="-2.62628" z3="-2.76006">
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                           <atom elementType="H" id="a57" x3="3.290294" y3="-0.203842" z3="-3.356518">
                              <property dictRef="g:atomicType">
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                           <atom elementType="H" id="a58" x3="4.363638" y3="-1.596602" z3="-3.001492">
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                           <atom elementType="H" id="a60" x3="4.506646" y3="3.161486" z3="-1.547434">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a61" x3="1.633906" y3="3.196403" z3="1.949101">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a62" x3="5.790301" y3="0.776455" z3="-2.102517">
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                           </atom>
                           <atom elementType="H" id="a63" x3="0.45823" y3="3.746188" z3="-0.630739">
                              <property dictRef="g:atomicType">
                                 <scalar dataType="xsd:integer">0</scalar>
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                           </atom>
                           <atom elementType="H" id="a64" x3="2.611688" y3="4.74347" z3="-1.68543">
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                           </atom>
                           <atom elementType="H" id="a65" x3="2.155483" y3="3.066282" z3="-1.971749">
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                           <atom elementType="H" id="a66" x3="3.891763" y3="-3.867108" z3="1.390328">
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                           <atom elementType="H" id="a67" x3="5.281378" y3="-3.060772" z3="0.615836">
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                           <atom elementType="H" id="a69" x3="1.268213" y3="-1.302411" z3="0.393146">
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                           <atom elementType="H" id="a70" x3="2.029429" y3="-2.627714" z3="1.28995">
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                           <atom elementType="H" id="a71" x3="0.93001" y3="-2.998492" z3="-0.077119">
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                           <atom elementType="H" id="a72" x3="5.74631" y3="-5.451533" z3="1.281048">
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                           <atom elementType="H" id="a73" x3="5.9838" y3="-5.125774" z3="-0.45686">
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</molecule>
                  </module>
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               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
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                  <module cmlx:templateRef="l202.rotconst">
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                  <module cmlx:templateRef="l202.rotconst">
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</molecule>
                  </module>
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</molecule>
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                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012410674 -0.006825712 -0.001319006</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002538590 0.005125917 -0.005886402</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004405894 -0.012813015 -0.002187398</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003857660 0.001194639 -0.009304332</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010296218 0.007246653 0.004492199</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005354423 -0.001258700 -0.011206261</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.005617091 -0.002928447 0.007666241</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003806743 0.006274014 -0.002931996</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002345628 0.002945793 0.010291942</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002380758 0.000426954 -0.003457481</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.012169837 0.002906365 0.002492345</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000206069 -0.012498124 0.004395133</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004956626 0.004239284 -0.010059178</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003669115 0.007434855 -0.001639237</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002374910 -0.009124163 0.007922693</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008579983 0.000631018 -0.006138554</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008856795 0.000038533 -0.004932483</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010274915 -0.000327579 0.005389925</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005955325 0.010197348 0.002968009</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000744581 0.013825955 0.003185829</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003505511 -0.011518578 0.001058863</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005787128 0.009640250 0.002349495</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.009053870 0.004109976 -0.006297753</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.008557183 0.002935514 -0.005663062</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.002169733 -0.009194918 0.002998821</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002059163 -0.001325721 0.008015987</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010661565 0.001852776 -0.003582674</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001829209 0.003428304 0.011432124</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005235440 0.000450762 -0.005052264</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006696193 -0.004425210 0.009538443</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.007863640 -0.000271170 -0.010238092</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004423334 0.010681310 0.003869620</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.049275439 -0.016061285 -0.010087068</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005193086 -0.008937370 -0.001615625</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.030952919 -0.039103816 0.005912973</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007952090 0.001120112 0.010459630</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002849065 0.004542951 -0.008196467</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010434660 0.001654310 0.006281042</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.006698820 0.008550651 -0.002224405</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.011038353 0.005600748 0.001504688</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.000873452 -0.007835286 -0.005857893</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.004397481 0.010598102 0.001616665</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008805201 0.003991759 -0.004571535</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.005468871 -0.007358158 -0.005050593</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004090951 0.011506030 -0.002189954</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007825389 -0.008097237 -0.002440218</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.009024988 -0.000380807 0.007689513</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.007252134 -0.008420317 0.002143901</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010359489 -0.005507976 -0.003178905</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.001540183 0.011019365 -0.004859647</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.003317669 0.001467986 -0.010423774</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.004997894 -0.010108313 0.004953596</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.006638534 0.002149579 0.009782756</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.002647623 -0.011691098 0.001447020</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008252370 0.006093759 -0.001008175</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.036461019 -0.038212410 -0.007368878</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.008754749 -0.006184151 0.000790585</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">0.010569727 -0.004595596 -0.000142840</array>
                        <array dataType="xsd:double" dictRef="cc:force" size="3">-0.003589409 0.011002097 0.000914637</array>
                     </list>
                  </list>
                  <list cmlx:templateRef="cartesianforce">
                     <scalar dataType="xsd:double" dictRef="cc:maxforce">0.074030742</scalar>
                     <scalar dataType="xsd:double" dictRef="cc:rmsforce">0.011395236</scalar>
                  </list>
               </module>
               <module cmlx:templateRef="l401"/>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">4</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2509.01382035</scalar>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT2041551.400S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  6 09:08:54 2025</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="125">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="125">O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                        <array dataType="xsd:double" dictRef="x:charge" size="125">-0.555089 -0.562918 -0.580814 -0.555538 -0.589872 -0.571611 -0.608665 -0.601587 -0.477876 -0.658557 -0.647520 0.280447 0.503194 0.528843 -0.230829 -0.226202 0.191259 -0.073742 0.214410 0.166095 -0.069416 -0.187511 -0.209443 0.283311 -0.160349 -0.328483 -0.188459 -0.099857 0.156773 -0.122296 -0.328408 0.203116 -0.334162 -0.075546 0.417914 -0.087889 -0.107933 0.147948 -0.184059 -0.212128 -0.070394 -0.188833 0.215105 -0.330097 -0.115269 -0.341414 -0.325732 -0.350962 -0.331060 -0.329598 -0.330886 -0.181060 0.430259 -0.329646 0.123804 0.108216 0.118620 0.125595 0.085829 0.099718 0.098367 0.111327 0.098144 0.086876 0.111165 0.095303 0.111215 0.124579 0.111014 0.102196 0.113211 0.095524 0.094671 0.111282 0.092924 0.110470 0.106565 0.109467 0.111604 0.078959 0.104865 0.103946 0.106057 0.099470 0.097796 0.124552 0.115035 0.099935 0.100133 0.125534 0.118393 0.091992 0.091432 0.095059 0.065689 0.110753 0.110905 0.117686 0.339188 0.069202 0.322655 0.114203 0.105514 0.108493 0.100207 0.101683 0.110546 0.120183 0.114052 0.124721 0.109113 0.111534 0.110780 0.109931 0.109108 0.109450 0.102609 0.105970 0.100572 0.078550 0.105260 0.326110 0.089429 0.096419 0.111672</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
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                  </module>
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               <property>
                  <module cmlx:templateRef="l601.mullik">
                     <scalar dataType="xsd:string" dictRef="g:title">Mulliken charges:</scalar>
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                        <array dataType="xsd:integer" dictRef="cc:serial" size="125">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="125">O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
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                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
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                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="3">79.6986 65.6359 -48.1947</array>
                     <array dataType="xsd:double" dictRef="cc:quadrupole" size="6">11.9477 -15.8754 3.9277 79.6986 65.6359 -48.1947</array>
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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l9999.archive" dictRef="cc:userDefinedModule">
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                  <scalar dataType="xsd:string" dictRef="x:Quadrupole">8.8828384,-11.8029628,2.9201244,59.2539384,48.7986752,-35.8315599</scalar>
                  <scalar dataType="xsd:string" dictRef="cc:pointgroup">C01 [X(C43H71O11)]</scalar>
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                     <scalar cmlx:templateRef="redundant" dataType="xsd:string" dictRef="g:redundant">Redundant internal coordinates found in file.  (old form).</scalar>
                  </module>
                  <list cmlx:templateRef="rest">
                     <scalar dataType="xsd:string" dictRef="x:l101">Charge = -1 Multiplicity = 1</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="129">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="129">1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 10 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 18 18 19 19 19 20 20 21 21 21 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 30 31 31 31 32 32 32 33 33 33 34 34 34 35 36 36 36 37 37 37 38 39 39 39 40 40 40 41 41 41 41 42 42 43 43 44 44 44 45 45 45 46 46 46 47 47 47 48 48 48 49 49 49 50 50 50 51 51 51 52 52 52 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="129">12 13 13 14 14 19 17 29 20 99 32 43 24 101 38 122 35 53 53 15 17 26 16 20 18 28 16 55 56 57 58 23 59 22 31 60 21 25 61 30 62 22 33 63 64 65 27 66 67 27 29 39 35 40 68 69 70 71 72 73 30 74 44 75 76 77 78 79 34 36 80 81 82 83 38 46 84 37 42 47 85 38 48 86 87 49 88 89 50 90 91 42 43 51 92 93 94 45 95 96 97 98 52 53 100 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 54 120 121 123 124 125</array>
                        <array dataType="xsd:double" dictRef="cc:distance" size="129">1.4544 1.4151 1.4316 1.427 1.4386 1.443 1.4384 1.4415 1.4262 0.9666 1.4404 1.4467 1.4402 0.97 1.4319 0.9748 1.231 1.2626 1.2616 1.543 1.5497 1.5267 1.5325 1.5375 1.5656 1.5095 1.5312 1.0941 1.0918 1.0913 1.0931 1.5302 1.1013 1.5393 1.5378 1.0944 1.5534 1.5462 1.1002 1.5082 1.1006 1.5516 1.5391 1.0917 1.096 1.0947 1.5367 1.0958 1.0924 1.5453 1.5517 1.5374 1.5287 1.5541 1.0939 1.0925 1.0934 1.0931 1.0959 1.0969 1.3313 1.086 1.522 1.1004 1.0877 1.0939 1.0947 1.0928 1.5548 1.5424 1.0957 1.0953 1.0927 1.0942 1.5512 1.5376 1.0974 1.5442 1.5514 1.5406 1.0947 1.5734 1.5345 1.0974 1.0964 1.5331 1.0955 1.0973 1.5325 1.0937 1.0952 1.5502 1.5365 1.5338 1.097 1.0974 1.0961 1.5414 1.099 1.0932 1.0931 1.093 1.5359 1.5717 1.0996 1.0933 1.0953 1.0933 1.0959 1.0952 1.0936 1.0904 1.0938 1.0932 1.0944 1.0942 1.0948 1.0938 1.0934 1.0962 1.0969 1.0937 1.0958 1.533 1.0934 1.0979 1.0963 1.0927 1.0975</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="129">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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="254">A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="254">12 13 14 17 20 32 24 38 1 1 1 15 15 17 1 1 1 2 2 16 2 2 2 3 3 18 12 12 12 16 16 55 13 13 13 15 15 57 4 4 4 12 12 23 14 14 14 22 22 31 3 3 3 21 21 25 5 5 5 13 13 30 19 19 19 22 22 33 18 18 18 21 21 64 17 17 17 27 27 66 7 7 7 27 27 29 19 19 19 35 35 40 12 12 12 69 69 70 23 23 23 24 24 72 14 14 30 4 4 4 24 24 44 20 20 28 18 18 18 77 77 78 6 6 6 34 34 36 21 21 21 81 81 82 32 32 32 38 38 46 9 9 25 32 32 32 42 42 47 35 35 35 38 38 48 8 8 8 34 34 37 24 24 24 49 49 88 25 25 25 50 50 90 42 42 42 43 43 51 36 36 36 41 41 93 6 6 6 41 41 45 29 29 29 96 96 97 43 43 43 52 52 53 34 34 34 102 102 103 36 36 36 105 105 106 37 37 37 108 108 109 39 39 39 111 111 112 40 40 40 114 114 115 41 41 41 117 117 118 45 45 45 54 54 120 10 10 11 52 52 52 123 123 124</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="254">1 2 3 4 5 6 7 8 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 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 26 26 26 26 26 26 27 27 27 27 27 27 28 28 28 29 29 29 29 29 29 30 30 30 31 31 31 31 31 31 32 32 32 32 32 32 33 33 33 33 33 33 34 34 34 34 34 34 35 35 35 36 36 36 36 36 36 37 37 37 37 37 37 38 38 38 38 38 38 39 39 39 39 39 39 40 40 40 40 40 40 41 41 41 41 41 41 42 42 42 42 42 42 43 43 43 43 43 43 44 44 44 44 44 44 45 45 45 45 45 45 46 46 46 46 46 46 47 47 47 47 47 47 48 48 48 48 48 48 49 49 49 49 49 49 50 50 50 50 50 50 51 51 51 51 51 51 52 52 52 52 52 52 53 53 53 54 54 54 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="254">13 14 19 29 99 43 101 122 15 17 26 17 26 26 2 16 20 16 20 20 3 18 28 18 28 28 16 55 56 55 56 56 15 57 58 57 58 58 12 23 59 23 59 59 22 31 60 31 60 60 21 25 61 25 61 61 13 30 62 30 62 62 22 33 63 33 63 63 21 64 65 64 65 65 27 66 67 66 67 67 27 29 39 29 39 39 35 40 68 40 68 68 69 70 71 70 71 71 24 72 73 72 73 73 30 74 74 24 44 75 44 75 75 28 76 76 77 78 79 78 79 79 34 36 80 36 80 80 81 82 83 82 83 83 38 46 84 46 84 84 25 37 37 42 47 85 47 85 85 38 48 86 48 86 86 34 37 87 37 87 87 49 88 89 88 89 89 50 90 91 90 91 91 43 51 92 51 92 92 41 93 94 93 94 94 41 45 95 45 95 95 96 97 98 97 98 98 52 53 100 53 100 100 102 103 104 103 104 104 105 106 107 106 107 107 108 109 110 109 110 110 111 112 113 112 113 113 114 115 116 115 116 116 117 118 119 118 119 119 54 120 121 120 121 121 11 45 45 123 124 125 124 125 125</array>
                        <array dataType="xsd:double" dictRef="cc:angle" size="254">112.0612 121.0281 117.673 113.1215 107.5095 119.7251 105.6564 106.306 104.821 106.3889 108.6034 110.8606 112.8101 112.8058 111.7928 106.1024 109.4667 106.4856 108.5426 114.4681 106.0706 104.3343 112.3689 111.1584 108.238 114.3654 103.2618 109.8853 111.4563 110.3041 113.7046 108.1637 102.8865 111.1009 108.7001 113.8457 111.5823 108.559 107.1379 110.1534 108.3447 115.572 107.4608 107.9479 107.9061 115.5119 104.1425 114.6161 107.5013 106.3517 111.0319 103.5369 108.7296 118.9758 108.3348 105.756 108.4777 112.1942 109.8456 109.5382 106.7568 109.8689 108.384 113.2871 107.9041 112.0124 107.2813 107.7245 114.2817 109.6216 107.2562 109.8825 108.8129 106.6773 109.9668 110.0297 109.1482 109.4515 110.8287 107.3781 109.3096 108.069 105.1017 108.1208 112.0679 114.0068 114.4833 115.6653 104.6625 107.8424 107.0463 106.4694 109.6669 111.4709 110.2332 108.2013 108.895 108.3082 111.9166 110.41 109.2367 108.7758 109.2679 107.109 122.636 116.1872 121.1682 107.7931 106.639 108.4338 115.0461 109.0107 109.7042 121.4362 117.1556 121.404 110.7941 109.5275 113.7346 107.7113 107.3947 107.4502 110.2262 112.3745 105.0463 113.8781 107.9492 106.8218 109.7455 112.3088 112.4282 107.1634 107.394 107.5426 113.9236 113.5626 106.8712 112.3095 102.0576 107.04 121.4595 117.9409 120.4702 111.5732 110.842 107.1792 112.7627 108.1572 105.9734 107.1611 114.5397 104.1852 116.5873 105.3259 107.9522 104.8943 108.9485 109.7282 118.2284 106.6068 108.2253 116.635 107.7771 106.8406 109.6422 109.404 106.0021 114.6112 108.8791 109.4947 107.4236 110.6407 105.3466 109.5734 110.2747 108.2911 113.3325 107.3692 107.827 114.469 108.3357 110.2117 108.9254 108.7002 105.84 110.7074 106.953 108.8336 116.8246 108.1608 105.0163 109.6884 110.6315 110.9879 108.8043 108.2182 108.4443 114.9609 109.0106 104.8732 114.2722 108.1583 104.6176 109.4815 112.6199 111.7072 108.1271 107.3585 107.3428 110.6184 110.5552 112.4431 107.7445 107.5715 107.7251 110.6131 110.5216 112.981 106.589 107.7828 108.0974 109.9544 112.1498 112.1408 107.3436 107.2747 107.7388 112.7222 108.6953 110.7608 108.8646 107.7341 107.9403 110.9707 112.2874 110.3089 107.9596 107.4573 107.6693 113.009 108.9307 110.1086 109.2342 108.6009 106.7642 126.7279 117.9599 115.3082 111.5475 110.0067 111.2071 108.3169 107.4456 108.1927</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="g:deriv" size="254">calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</array>
                     </list>
                     <list cmlx:templateRef="dihed">
                        <array dataType="xsd:string" dictRef="g:symbol" size="397">D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397</array>
                        <array dataType="xsd:integer" dictRef="g:atom1" size="397">13 13 13 12 12 12 14 14 14 13 13 13 19 19 19 14 14 14 29 29 29 17 17 17 99 99 99 43 43 43 32 32 32 101 101 101 122 122 122 1 1 1 17 17 17 26 26 26 1 1 1 15 15 15 26 26 26 1 1 1 15 15 15 17 17 17 1 1 1 2 2 2 20 20 20 1 1 1 2 2 2 16 16 16 2 2 2 3 3 3 28 28 28 2 2 3 3 18 18 12 12 12 55 55 55 56 56 56 4 4 4 12 12 12 59 59 59 14 14 14 31 31 31 60 60 60 14 14 14 22 22 22 60 60 60 3 3 3 25 25 25 61 61 61 3 3 3 21 21 21 61 61 61 5 5 13 13 62 62 19 19 19 33 33 33 63 63 63 19 19 19 22 22 22 63 63 63 17 17 17 66 66 66 67 67 67 7 7 7 29 29 29 39 39 39 7 7 7 27 27 27 39 39 39 7 7 7 27 27 27 29 29 29 19 19 40 40 68 68 19 19 19 35 35 35 68 68 68 14 14 74 74 4 4 4 24 24 24 75 75 75 6 6 6 36 36 36 80 80 80 6 6 6 34 34 34 80 80 80 32 32 32 46 46 46 84 84 84 32 32 32 38 38 38 84 84 84 9 9 9 25 25 25 32 32 32 47 47 47 85 85 85 32 32 32 42 42 42 85 85 85 35 35 35 48 48 48 86 86 86 35 35 35 38 38 38 86 86 86 24 24 24 88 88 88 89 89 89 25 25 25 90 90 90 91 91 91 43 43 43 51 51 51 92 92 92 42 42 42 51 51 51 92 92 92 42 42 42 43 43 43 92 92 92 6 6 6 41 41 41 95 95 95 43 43 43 53 53 53 100 100 100 43 43 52 52 100 100 45 45 45 120 120 120 121 121 121</array>
                        <array dataType="xsd:integer" dictRef="g:atom2" size="397">1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 14 14 14 14 14 14 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 21 23 23 23 23 23 23 23 23 23 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 24 25 25 25 25 25 25 25 25 25 25 25 25 25 25 25 28 28 28 28 29 29 29 29 29 29 29 29 29 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 32 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 34 35 35 35 35 35 35 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 36 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 37 39 39 39 39 39 39 39 39 39 40 40 40 40 40 40 40 40 40 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 41 43 43 43 43 43 43 43 43 43 45 45 45 45 45 45 45 45 45 45 45 45 45 45 45 52 52 52 52 52 52 52 52 52</array>
                        <array dataType="xsd:integer" dictRef="g:atom3" size="397">12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 19 19 19 17 17 17 29 29 29 20 20 20 32 32 32 43 43 43 24 24 24 38 38 38 15 15 15 15 15 15 15 15 15 17 17 17 17 17 17 17 17 17 26 26 26 26 26 26 26 26 26 16 16 16 16 16 16 16 16 16 20 20 20 20 20 20 20 20 20 18 18 18 18 18 18 18 18 18 28 28 28 28 28 28 16 16 16 16 16 16 16 16 16 23 23 23 23 23 23 23 23 23 22 22 22 22 22 22 22 22 22 31 31 31 31 31 31 31 31 31 21 21 21 21 21 21 21 21 21 25 25 25 25 25 25 25 25 25 30 30 30 30 30 30 22 22 22 22 22 22 22 22 22 33 33 33 33 33 33 33 33 33 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 27 29 29 29 29 29 29 29 29 29 39 39 39 39 39 39 39 39 39 35 35 35 35 35 35 40 40 40 40 40 40 40 40 40 30 30 30 30 44 44 44 44 44 44 44 44 44 34 34 34 34 34 34 34 34 34 36 36 36 36 36 36 36 36 36 38 38 38 38 38 38 38 38 38 46 46 46 46 46 46 46 46 46 37 37 37 37 37 37 42 42 42 42 42 42 42 42 42 47 47 47 47 47 47 47 47 47 38 38 38 38 38 38 38 38 38 48 48 48 48 48 48 48 48 48 49 49 49 49 49 49 49 49 49 50 50 50 50 50 50 50 50 50 42 42 42 42 42 42 42 42 42 43 43 43 43 43 43 43 43 43 51 51 51 51 51 51 51 51 51 45 45 45 45 45 45 45 45 45 52 52 52 52 52 52 52 52 52 53 53 53 53 53 53 54 54 54 54 54 54 54 54 54</array>
                        <array dataType="xsd:integer" dictRef="g:atom4" size="397">15 17 26 2 16 20 1 16 20 3 18 28 2 18 28 21 25 61 12 23 59 24 44 75 13 30 62 34 36 80 41 45 95 27 29 39 34 37 87 16 55 56 16 55 56 16 55 56 4 23 59 4 23 59 4 23 59 69 70 71 69 70 71 69 70 71 15 57 58 15 57 58 15 57 58 5 30 62 5 30 62 5 30 62 22 31 60 22 31 60 22 31 60 30 74 30 74 30 74 13 57 58 13 57 58 13 57 58 27 66 67 27 66 67 27 66 67 21 64 65 21 64 65 21 64 65 77 78 79 77 78 79 77 78 79 22 33 63 22 33 63 22 33 63 35 40 68 35 40 68 35 40 68 28 76 28 76 28 76 18 64 65 18 64 65 18 64 65 81 82 83 81 82 83 81 82 83 24 72 73 24 72 73 24 72 73 23 72 73 23 72 73 23 72 73 4 44 75 4 44 75 4 44 75 49 88 89 49 88 89 49 88 89 9 37 9 37 9 37 50 90 91 50 90 91 50 90 91 20 76 20 76 96 97 98 96 97 98 96 97 98 38 46 84 38 46 84 38 46 84 42 47 85 42 47 85 42 47 85 8 37 87 8 37 87 8 37 87 102 103 104 102 103 104 102 103 104 38 48 86 38 48 86 41 93 94 41 93 94 41 93 94 105 106 107 105 106 107 105 106 107 8 34 87 8 34 87 8 34 87 108 109 110 108 109 110 108 109 110 111 112 113 111 112 113 111 112 113 114 115 116 114 115 116 114 115 116 36 93 94 36 93 94 36 93 94 6 45 95 6 45 95 6 45 95 117 118 119 117 118 119 117 118 119 52 53 100 52 53 100 52 53 100 54 120 121 54 120 121 54 120 121 10 11 10 11 10 11 123 124 125 123 124 125 123 124 125</array>
                        <array dataType="xsd:double" dictRef="cc:dihed" size="397">-8.1972 109.3044 -129.0074 102.8684 -12.8226 -136.8284 66.4971 -178.046 -54.3449 -92.5497 149.9786 25.5332 -145.8468 -33.031 93.3613 65.7444 -165.4691 -53.349 170.2609 -63.2739 54.5993 66.0322 -169.9149 -51.8453 158.3651 -80.493 42.0198 107.5069 -20.677 -136.4448 -36.2683 -164.5534 82.4821 77.1346 -40.3151 -162.4083 -165.7648 -38.2629 80.0581 25.5789 -92.0901 148.0194 -88.8256 153.5054 33.615 143.5661 25.8971 -93.9934 177.3562 54.1773 -66.3956 -69.2272 167.5939 47.021 58.3835 -64.7954 174.6317 61.465 -58.3378 -178.651 -54.2799 -174.0828 65.604 179.1425 59.3397 -60.9735 28.4371 150.6327 -89.9751 -90.799 31.3966 150.7889 149.2648 -88.5396 30.8526 52.5128 -70.2525 170.8348 174.7808 52.0156 -66.8971 -66.437 170.7978 51.8851 85.2529 -145.0126 -28.7843 -28.6553 101.0792 -142.6924 -151.5903 -21.8557 94.3726 4.236 -174.7116 121.0303 -57.9174 -114.4679 66.5845 -32.5422 -152.8672 83.8298 84.8328 -35.4922 -158.7953 -153.4677 86.2073 -37.0958 53.5169 -67.1179 175.2945 175.0908 54.456 -63.1317 -64.601 174.7643 57.1766 62.2911 -173.8649 -58.4117 -67.9429 55.901 171.3543 174.0758 -62.0802 53.373 62.4813 -178.836 -58.6031 -171.1209 -52.4382 67.7947 -52.49 66.1926 -173.5744 -28.1145 -153.0768 87.7561 -148.087 86.9508 -32.2163 91.2155 -33.7467 -152.9138 -57.7323 175.9444 59.1461 65.998 -60.3253 -177.1236 -172.0063 61.6704 -55.1279 -148.6641 30.5993 -28.1341 151.1293 88.8363 -91.9002 -31.9749 -155.6787 87.8594 93.7376 -29.9663 -146.4281 -148.2492 88.047 -28.4149 177.1922 -63.7181 57.7359 54.2116 173.3013 -65.2447 -63.5374 55.5522 177.0062 -51.3732 -172.6978 69.7663 69.6096 -51.715 -169.2509 -172.1443 66.5311 -51.0048 -63.1804 59.0826 175.6981 54.2367 176.4998 -66.8847 -179.2801 -57.0171 59.5985 58.948 -59.862 176.453 -59.2646 -178.0746 58.2404 175.3907 56.5807 -67.1043 177.2075 53.4478 -60.1001 -64.1739 172.0664 58.5185 59.0522 -64.7075 -178.2554 -32.6745 151.5457 97.6058 -78.174 -148.1763 36.0438 -63.7735 175.9134 61.2192 166.6064 46.2934 -68.4009 52.0058 -68.3073 176.9985 -0.5538 -179.7859 178.3425 -0.8896 52.6246 -67.4107 172.1568 172.0763 52.0409 -68.3915 -64.6068 175.3579 54.9254 42.5591 172.8401 -69.3632 169.9142 -59.8048 57.9918 -71.6562 58.6248 176.4214 52.6031 -73.9608 170.8312 -73.632 159.8042 44.5962 167.295 40.7312 -74.4768 -157.685 80.7042 -41.337 71.4151 -50.1957 -172.2369 -42.8867 -164.4975 73.4613 -171.086 -50.76 70.1338 -40.0034 80.3226 -158.7836 71.2151 -168.4589 -47.5651 -61.1087 167.9022 50.1993 114.8168 -16.1724 -133.8753 -26.409 -148.1592 96.4728 99.0986 -22.6515 -138.0196 -144.0497 94.2002 -21.1679 -59.3525 -178.618 60.9388 174.745 55.4796 -64.9637 56.6052 -62.6603 176.8965 65.0809 -175.3974 -54.1806 -165.0804 -45.5586 75.6582 -45.4409 74.0809 -164.7023 -169.8075 -52.0004 69.2657 63.9492 -178.2437 -56.9776 -54.27 63.537 -175.1968 179.3952 60.0411 -61.3431 -57.8075 -177.1617 61.4541 58.0445 -61.3096 177.3062 68.749 -170.4691 -52.0419 -170.1347 -49.3529 69.0744 -55.6389 65.143 -176.4297 -27.4958 93.931 -151.1909 -152.909 -31.4821 83.396 89.3265 -149.2466 -34.3685 60.3923 -176.8923 -58.765 -175.9731 -53.2576 64.8696 -57.0092 65.7063 -176.1665 69.01 -170.061 -49.9643 -54.2398 66.6893 -173.214 -172.9399 -52.0108 68.0859 67.0166 -62.7718 -174.3444 -57.6208 172.5908 61.0181 -177.4402 52.7714 -58.8012 161.7811 -76.6168 40.1455 -71.0588 50.5433 167.3056 44.9969 166.599 -76.6387 124.524 -56.1564 -5.6408 173.6788 -123.734 55.5856 179.1784 58.9559 -60.8907 57.7475 -62.475 177.6785 -58.3403 -178.5629 61.5906</array>
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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically</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="369">0.00145 0.00163 0.00178 0.00184 0.00192 0.00194 0.00197 0.00214 0.00233 0.00235 0.00258 0.00267 0.00271 0.00306 0.00308 0.00331 0.00349 0.00377 0.00380 0.00401 0.00444 0.00454 0.00499 0.00507 0.00555 0.00584 0.00608 0.00669 0.00727 0.00838 0.00896 0.00973 0.01055 0.01143 0.01158 0.01274 0.01347 0.01399 0.01555 0.01670 0.01708 0.02352 0.02412 0.02453 0.02580 0.02664 0.02689 0.02722 0.02873 0.03272 0.03316 0.03407 0.03439 0.03539 0.03555 0.03598 0.03670 0.03715 0.03727 0.03742 0.03829 0.03866 0.03886 0.03905 0.03909 0.03933 0.03965 0.04036 0.04048 0.04055 0.04100 0.04107 0.04114 0.04160 0.04209 0.04295 0.04312 0.04361 0.04403 0.04414 0.04417 0.04459 0.04463 0.04491 0.04495 0.04514 0.04532 0.04543 0.04554 0.04602 0.04609 0.04616 0.04627 0.04650 0.04661 0.04670 0.04675 0.04712 0.04721 0.04735 0.04754 0.04760 0.04784 0.04795 0.04826 0.04838 0.04846 0.04924 0.04944 0.05015 0.05069 0.05171 0.05214 0.05301 0.05364 0.05448 0.05536 0.05692 0.05820 0.05837 0.06023 0.06057 0.06090 0.06106 0.06320 0.06390 0.06486 0.06639 0.06680 0.06744 0.06795 0.07005 0.07125 0.07155 0.07231 0.07249 0.07255 0.07284 0.07399 0.07489 0.07696 0.07792 0.07873 0.08191 0.08313 0.08338 0.08613 0.08707 0.08777 0.08941 0.09116 0.09244 0.09288 0.09456 0.10375 0.10569 0.10638 0.10684 0.11044 0.11126 0.11472 0.11684 0.11875 0.11922 0.11931 0.12013 0.12073 0.12121 0.12170 0.12177 0.12187 0.12210 0.12218 0.12260 0.12291 0.12421 0.12527 0.12742 0.12755 0.12891 0.13334 0.13425 0.13461 0.14178 0.14272 0.14459 0.14468 0.14617 0.14669 0.14701 0.14831 0.14864 0.14942 0.14976 0.15025 0.15130 0.15327 0.15362 0.15422 0.15521 0.15676 0.15806 0.16038 0.16056 0.16216 0.16292 0.16415 0.16547 0.16865 0.17166 0.17570 0.17582 0.17840 0.17928 0.18183 0.18450 0.18579 0.18727 0.18849 0.19048 0.19501 0.19614 0.19776 0.19887 0.20033 0.20110 0.20262 0.20557 0.20697 0.20775 0.20969 0.21154 0.21255 0.21699 0.22160 0.22255 0.22432 0.22710 0.23151 0.23462 0.23632 0.23955 0.24172 0.24260 0.24673 0.24711 0.25004 0.25083 0.25424 0.25849 0.26164 0.26306 0.26470 0.26731 0.26783 0.27072 0.27338 0.27472 0.27668 0.27767 0.27851 0.28051 0.28165 0.28308 0.28366 0.28692 0.28747 0.28841 0.28970 0.29004 0.29256 0.29549 0.29788 0.29934 0.30180 0.30195 0.30585 0.30962 0.31053 0.31511 0.31616 0.31705 0.31975 0.32156 0.32435 0.32562 0.32625 0.32723 0.32807 0.32904 0.32937 0.33034 0.33071 0.33102 0.33153 0.33203 0.33268 0.33324 0.33390 0.33429 0.33430 0.33455 0.33462 0.33496 0.33539 0.33548 0.33593 0.33607 0.33631 0.33666 0.33678 0.33697 0.33733 0.33742 0.33756 0.33772 0.33782 0.33829 0.33853 0.33905 0.33935 0.34026 0.34037 0.34186 0.34223 0.34231 0.34234 0.34273 0.34303 0.34319 0.34359 0.34403 0.34414 0.34493 0.34546 0.34590 0.34602 0.34650 0.34674 0.34691 0.34702 0.34751 0.34782 0.34787 0.34838 0.34933 0.34945 0.35262 0.35336 0.35588 0.35643 0.35970 0.36041 0.36438 0.36653 0.37120 0.37976 0.38029 0.40434 0.42596 0.47805 0.51013 0.51031 0.52287 0.55519 0.60309 0.73454 0.78476 0.82005</array>
                     <array cmlx:templateRef="junk" dataType="xsd:string" dictRef="x:junk1" size="8">Angle between quadratic step and forces= 78.45 degrees.</array>
                     <list cmlx:templateRef="iterationList">
                        <array dataType="xsd:integer" dictRef="cc:serial" size="2">1 2</array>
                        <array dataType="xsd:double" dictRef="g:rmscart" size="2">0.00001803 0.00000000</array>
                        <array dataType="xsd:double" dictRef="g:rmsint" size="2">0.00000000 0.00000000</array>
                     </list>
                  </module>
                  <module cmlx:templateRef="l103.deltas">
                     <list cmlx:templateRef="delta">
                        <array dataType="xsd:string" dictRef="cc:variable" size="780">R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 R63 R64 R65 R66 R67 R68 R69 R70 R71 R72 R73 R74 R75 R76 R77 R78 R79 R80 R81 R82 R83 R84 R85 R86 R87 R88 R89 R90 R91 R92 R93 R94 R95 R96 R97 R98 R99 R100 R101 R102 R103 R104 R105 R106 R107 R108 R109 R110 R111 R112 R113 R114 R115 R116 R117 R118 R119 R120 R121 R122 R123 R124 R125 R126 R127 R128 R129 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 A109 A110 A111 A112 A113 A114 A115 A116 A117 A118 A119 A120 A121 A122 A123 A124 A125 A126 A127 A128 A129 A130 A131 A132 A133 A134 A135 A136 A137 A138 A139 A140 A141 A142 A143 A144 A145 A146 A147 A148 A149 A150 A151 A152 A153 A154 A155 A156 A157 A158 A159 A160 A161 A162 A163 A164 A165 A166 A167 A168 A169 A170 A171 A172 A173 A174 A175 A176 A177 A178 A179 A180 A181 A182 A183 A184 A185 A186 A187 A188 A189 A190 A191 A192 A193 A194 A195 A196 A197 A198 A199 A200 A201 A202 A203 A204 A205 A206 A207 A208 A209 A210 A211 A212 A213 A214 A215 A216 A217 A218 A219 A220 A221 A222 A223 A224 A225 A226 A227 A228 A229 A230 A231 A232 A233 A234 A235 A236 A237 A238 A239 A240 A241 A242 A243 A244 A245 A246 A247 A248 A249 A250 A251 A252 A253 A254 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 D271 D272 D273 D274 D275 D276 D277 D278 D279 D280 D281 D282 D283 D284 D285 D286 D287 D288 D289 D290 D291 D292 D293 D294 D295 D296 D297 D298 D299 D300 D301 D302 D303 D304 D305 D306 D307 D308 D309 D310 D311 D312 D313 D314 D315 D316 D317 D318 D319 D320 D321 D322 D323 D324 D325 D326 D327 D328 D329 D330 D331 D332 D333 D334 D335 D336 D337 D338 D339 D340 D341 D342 D343 D344 D345 D346 D347 D348 D349 D350 D351 D352 D353 D354 D355 D356 D357 D358 D359 D360 D361 D362 D363 D364 D365 D366 D367 D368 D369 D370 D371 D372 D373 D374 D375 D376 D377 D378 D379 D380 D381 D382 D383 D384 D385 D386 D387 D388 D389 D390 D391 D392 D393 D394 D395 D396 D397</array>
                        <array dataType="xsd:double" dictRef="g:lastval" size="780">2.74840 2.67407 2.70525 2.69668 2.71849 2.72691 2.71819 2.72407 2.69519 1.82668 2.72193 2.73390 2.72160 1.83304 2.70585 1.84213 2.32629 2.38593 2.38403 2.91579 2.92847 2.88506 2.89594 2.90536 2.95856 2.85250 2.89349 2.06762 2.06328 2.06217 2.06566 2.89158 2.08118 2.90890 2.90610 2.06807 2.93549 2.92193 2.07910 2.85007 2.07987 2.93209 2.90844 2.06300 2.07116 2.06877 2.90387 2.07084 2.06429 2.92021 2.93221 2.90530 2.88876 2.93686 2.06716 2.06457 2.06621 2.06561 2.07096 2.07281 2.51576 2.05222 2.87619 2.07937 2.05550 2.06709 2.06876 2.06516 2.93815 2.91476 2.07055 2.06989 2.06487 2.06764 2.93132 2.90567 2.07384 2.91813 2.93180 2.91133 2.06877 2.97338 2.89976 2.07383 2.07188 2.89723 2.07012 2.07366 2.89600 2.06670 2.06963 2.92944 2.90363 2.89854 2.07305 2.07376 2.07134 2.91273 2.07682 2.06594 2.06560 2.06555 2.90240 2.97016 2.07798 2.06612 2.06985 2.06611 2.07088 2.06972 2.06662 2.06061 2.06699 2.06589 2.06810 2.06765 2.06895 2.06691 2.06621 2.07152 2.07288 2.06676 2.07069 2.89687 2.06623 2.07469 2.07173 2.06492 2.07389 1.95584 2.11234 2.05378 1.97434 1.87640 2.08960 1.84405 1.85539 1.82947 1.85684 1.89549 1.93488 1.96891 1.96883 1.95115 1.85184 1.91056 1.85852 1.89443 1.99785 1.85128 1.82098 1.96121 1.94008 1.88911 1.99605 1.80226 1.91786 1.94528 1.92517 1.98452 1.88781 1.79571 1.93908 1.89718 1.98698 1.94748 1.89471 1.86991 1.92254 1.89097 2.01711 1.87555 1.88405 1.88332 2.01606 1.81763 2.00043 1.87625 1.85619 1.93787 1.80706 1.89769 2.07652 1.89080 1.84579 1.89329 1.95816 1.91717 1.91180 1.86326 1.91757 1.89166 1.97723 1.88328 1.95499 1.87241 1.88015 1.99459 1.91326 1.87197 1.91781 1.89914 1.86187 1.91928 1.92038 1.90500 1.91029 1.93433 1.87410 1.90781 1.88616 1.83437 1.88706 1.95595 1.98979 1.99811 2.01874 1.82671 1.88220 1.86831 1.85824 1.91405 1.94553 1.92393 1.88847 1.90058 1.89033 1.95331 1.92702 1.90654 1.89850 1.90708 1.86941 2.14040 2.02785 2.11478 1.88134 1.86120 1.89253 2.00793 1.90260 1.91470 2.11946 2.04475 2.11890 1.93372 1.91162 1.98504 1.87992 1.87439 1.87536 1.92381 1.96130 1.83340 1.98755 1.88407 1.86439 1.91542 1.96016 1.96224 1.87035 1.87438 1.87697 1.98834 1.98204 1.86525 1.96017 1.78124 1.86820 2.11987 2.05846 2.10260 1.94732 1.93456 1.87063 1.96808 1.88770 1.84959 1.87031 1.99909 1.81837 2.03483 1.83828 1.88412 1.83075 1.90151 1.91512 2.06347 1.86064 1.88889 2.03566 1.88107 1.86472 1.91362 1.90946 1.85008 2.00034 1.90030 1.91104 1.87489 1.93104 1.83864 1.91242 1.92466 1.89004 1.97802 1.87395 1.88194 1.99786 1.89081 1.92356 1.90111 1.89718 1.84726 1.93221 1.86668 1.89951 2.03897 1.88776 1.83288 1.91442 1.93088 1.93710 1.89899 1.88876 1.89271 2.00645 1.90259 1.83038 1.99443 1.88772 1.82592 1.91081 1.96559 1.94966 1.88717 1.87376 1.87348 1.93065 1.92955 1.96250 1.88050 1.87748 1.88016 1.93056 1.92897 1.97189 1.86033 1.88116 1.88665 1.91907 1.95738 1.95723 1.87350 1.87230 1.88040 1.96737 1.89709 1.93314 1.90005 1.88031 1.88391 1.93680 1.95979 1.92525 1.88425 1.87548 1.87918 1.97238 1.90120 1.92176 1.90650 1.89544 1.86339 2.21182 2.05879 2.01251 1.94687 1.91998 1.94093 1.89049 1.87528 1.88832 -0.14307 1.90772 -2.25160 1.79539 -0.22380 -2.38811 1.16059 -3.10749 -0.94850 -1.61530 2.61762 0.44564 -2.54551 -0.57650 1.62946 1.14746 -2.88798 -0.93112 2.97161 -1.10434 0.95294 1.15248 -2.96557 -0.90487 2.76399 -1.40487 0.73338 1.87635 -0.36088 -2.38141 -0.63300 -2.87200 1.43958 1.34625 -0.70363 -2.83456 -2.89314 -0.66781 1.39728 0.44644 -1.60728 2.58343 -1.55030 2.67918 0.58669 2.50570 0.45199 -1.64049 3.09545 0.94557 -1.15882 -1.20824 2.92507 0.82067 1.01898 -1.13089 3.04790 1.07277 -1.01819 -3.11805 -0.94736 -3.03832 1.14501 3.12663 1.03567 -1.06419 0.49632 2.62904 -1.57036 -1.58474 0.54797 2.63176 2.60516 -1.54531 0.53848 0.91652 -1.22614 2.98163 3.05050 0.90784 -1.16758 -1.15954 2.98098 0.90557 1.48794 -2.53095 -0.50238 -0.50013 1.76417 -2.49045 -2.64575 -0.38145 1.64711 0.07393 -3.04929 2.11238 -1.01085 -1.99784 1.16212 -0.56797 -2.66804 1.46311 1.48061 -0.61946 -2.77150 -2.67852 1.50460 -0.64744 0.93405 -1.17143 3.05947 3.05591 0.95044 -1.10186 -1.12750 3.05021 0.99792 1.08719 -3.03452 -1.01948 -1.18583 0.97566 2.99070 3.03820 -1.08350 0.93154 1.09050 -3.12128 -1.02282 -2.98662 -0.91522 1.18324 -0.91612 1.15528 -3.02945 -0.49069 -2.67169 1.53163 -2.58460 1.51758 -0.56228 1.59201 -0.58899 -2.66885 -1.00762 3.07081 1.03229 1.15188 -1.05287 -3.09139 -3.00208 1.07635 -0.96216 -2.59468 0.53406 -0.49103 2.63770 1.55049 -1.60396 -0.55807 -2.71711 1.53344 1.63603 -0.52301 -2.55565 -2.58744 1.53671 -0.49593 3.09259 -1.11209 1.00768 0.94617 3.02468 -1.13873 -1.10894 0.96957 3.08934 -0.89663 -3.01415 1.21765 1.21492 -0.90260 -2.95399 -3.00448 1.16119 -0.89020 -1.10271 1.03119 3.06651 0.94661 3.08050 -1.16736 -3.12903 -0.99514 1.04019 1.02884 -1.04479 3.07969 -1.03436 -3.10799 1.01649 3.06115 0.98752 -1.17119 3.09285 0.93284 -1.04894 -1.12005 3.00313 1.02134 1.03066 -1.12936 -3.11114 -0.57028 2.64497 1.70354 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            <module dictRef="cc:userDefinedModule" id="otherComponents">
               <module cmlx:templateRef="l301">
                  <module cmlx:templateRef="l301.basis">
                     <scalar dataType="xsd:string" dictRef="cc:basis">6-31G(d,p)</scalar>
                     <scalar dataType="xsd:string" dictRef="cc:diffuse">(6D, 7F)</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:natoms">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:nactiveatoms">125</scalar>
                     <scalar dataType="xsd:integer" dictRef="cc:uniqatoms">125</scalar>
                     <scalar dataType="xsd:double" dictRef="g:sfac">1.00e+00</scalar>
                     <scalar dataType="xsd:integer" dictRef="g:natfmm">60</scalar>
                     <scalar dataType="xsd:string" dictRef="g:big">T</scalar>
                  </module>
               </module>
               <module cmlx:templateRef="l202" dictRef="cc:userDefinedModule">
                  <module cmlx:templateRef="l202.rotconst">
                     <array cmlx:templateRef="rotconst" dataType="xsd:double" dictRef="cc:rotconst" size="3">0.0656454 0.0282925 0.0218199</array>
                  </module>
               </module>
               <module cmlx:templateRef="l50X">
                  <scalar dataType="xsd:integer" dictRef="cc:ncycle">1</scalar>
                  <scalar dataType="xsd:double" dictRef="g:rbhflyp" units="nonsi:hartree">-2509.01382035</scalar>
               </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">
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=11111111111111111111111111111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">IDoAtm=1111111111111111111111111</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">NEqPCM:  Using equilibrium solvation (IEInf=0, Eps=  78.3553, EpsInf=   1.7778)</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to electric field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">with respect to dipole field.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Differentiating once with respect to nuclear coordinates.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">CalDSu exits because no D1Ps are significant.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">There are   378 degrees of freedom in the 1st order CPHF.  IDoFFX=6 NUNeed=     3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">378 vectors produced by pass  0 Test12= 2.00D-13 1.00D-09 XBig12= 3.18D+02 3.30D+00.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">AX will form    96 AO Fock derivatives at one time.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">378 vectors produced by pass  1 Test12= 2.00D-13 1.00D-09 XBig12= 3.15D+01 9.41D-01.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">376 vectors produced by pass  2 Test12= 2.00D-13 1.00D-09 XBig12= 2.44D-01 3.57D-02.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">375 vectors produced by pass  3 Test12= 2.00D-13 1.00D-09 XBig12= 7.23D-04 1.59D-03.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">375 vectors produced by pass  4 Test12= 2.00D-13 1.00D-09 XBig12= 1.03D-06 7.70D-05.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">182 vectors produced by pass  5 Test12= 2.00D-13 1.00D-09 XBig12= 9.27D-10 2.02D-06.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">9 vectors produced by pass  6 Test12= 2.00D-13 1.00D-09 XBig12= 8.68D-13 5.72D-08.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">3 vectors produced by pass  7 Test12= 2.00D-13 1.00D-09 XBig12= 9.86D-16 1.89D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">1 vectors produced by pass  8 Test12= 2.00D-13 1.00D-09 XBig12= 3.92D-16 1.16D-09.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">InvSVY:  IOpt=1 It=  1 EMax= 1.07D-14</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Solved reduced A of dimension  2077 with   378 vectors.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">Isotropic polarizability for W=    0.000000      628.57 Bohr**3.</scalar>
                     <scalar dataType="xsd:string" dictRef="g:l1002.minotr">End of Minotr F.D. properties file   721 does not exist.</scalar>
                  </list>
               </module>
            </module>
         </module>
         <module dictRef="cc:finalization" id="finalization">
            <propertyList>
               <property dictRef="cc:jobtime">
                  <scalar dataType="xsd:string">PT333619.100S</scalar>
               </property>
               <property dictRef="cc:jobdatetime.end">
                  <scalar dataType="xsd:string">Sat Dec  6 16:53:14 2025</scalar>
               </property>
               <property dictRef="cc:popanal">
                  <module cmlx:templateRef="l601.popanal">
                     <array dataType="xsd:double" dictRef="g:alphaocc" size="204">-19.14496 -19.13757 -19.12935 -19.12659 -19.04768 -19.04323 -10.29169 -10.28776 -10.28495 -10.24201 -10.24128 -10.23725 -10.23418 -10.23360 -10.23038 -10.22989 -10.22966 -10.22330 -10.21285 -10.19862 -10.19727 -10.19004 -10.18834 -10.18771 -10.18718 -10.18224 -10.18181 -10.18125 -10.18056 -10.18014 -10.17927 -10.17902 -10.17658 -10.17646 -10.17536 -10.17513 -10.17467 -10.17368 -10.17355 -10.17265 -10.17026 -10.16935 -10.16926 -10.16848 -10.16827 -10.16798 -10.15735 -10.15694 -10.15531 -1.07646 -1.05277 -1.04105 -1.03509 -1.02001 -1.00761 -1.00480 -0.99978 -0.99429 -0.97488 -0.88729 -0.82083 -0.81060 -0.80801 -0.80665 -0.80248 -0.79816 -0.79420 -0.78829 -0.77994 -0.76851 -0.75856 -0.75042 -0.74659 -0.74107 -0.71895 -0.70649 -0.70029 -0.68959 -0.68342 -0.67480 -0.67291 -0.66566 -0.65972 -0.65801 -0.64126 -0.63918 -0.62932 -0.61658 -0.61348 -0.60551 -0.59913 -0.59543 -0.58901 -0.58653 -0.56930 -0.56837 -0.55436 -0.54657 -0.54282 -0.52846 -0.52257 -0.52086 -0.51718 -0.50906 -0.50876 -0.50582 -0.49268 -0.49023 -0.48495 -0.48058 -0.47739 -0.47639 -0.47100 -0.46764 -0.46346 -0.45669 -0.45067 -0.44903 -0.44834 -0.44252 -0.43832 -0.43448 -0.43079 -0.43009 -0.42837 -0.42558 -0.42329 -0.41858 -0.41723 -0.41512 -0.41385 -0.41187 -0.40996 -0.40685 -0.40497 -0.40414 -0.40214 -0.40033 -0.39670 -0.39264 -0.39073 -0.38972 -0.38761 -0.38706 -0.38550 -0.38422 -0.38050 -0.37878 -0.37614 -0.37471 -0.37331 -0.37100 -0.36837 -0.36672 -0.36499 -0.36320 -0.36217 -0.36146 -0.35884 -0.35746 -0.35678 -0.35530 -0.35265 -0.35086 -0.35005 -0.34636 -0.34592 -0.34465 -0.34351 -0.33842 -0.33735 -0.33643 -0.33287 -0.33202 -0.33039 -0.32787 -0.32543 -0.32101 -0.31934 -0.31850 -0.31523 -0.31487 -0.31318 -0.31192 -0.30507 -0.30502 -0.30309 -0.30129 -0.29590 -0.29105 -0.28879 -0.27407 -0.27004 -0.26865 -0.26457 -0.25239 -0.24917 -0.24847 -0.24375 -0.23853 -0.23019 -0.20637 -0.19294 -0.18760</array>
                     <array dataType="xsd:double" dictRef="g:alphavirt" size="956">-0.02975 0.00682 0.06865 0.07468 0.07671 0.07930 0.08430 0.08697 0.09106 0.09345 0.09564 0.09910 0.10362 0.10460 0.10814 0.10865 0.11373 0.11611 0.11876 0.12115 0.12321 0.12721 0.13063 0.13368 0.13428 0.13658 0.13834 0.14119 0.14185 0.14374 0.14716 0.14841 0.15108 0.15251 0.15477 0.15806 0.15915 0.15957 0.16089 0.16409 0.16522 0.16603 0.16653 0.16706 0.16779 0.17013 0.17180 0.17315 0.17428 0.17820 0.17974 0.18167 0.18277 0.18385 0.18593 0.18846 0.19207 0.19242 0.19386 0.19550 0.19694 0.19844 0.19952 0.20260 0.20604 0.20629 0.20673 0.20882 0.21008 0.21191 0.21460 0.21554 0.22042 0.22145 0.22331 0.22426 0.22669 0.22725 0.23079 0.23182 0.23665 0.23808 0.23831 0.24129 0.24295 0.24468 0.24564 0.24624 0.25199 0.25373 0.25660 0.25694 0.25970 0.26117 0.26220 0.26655 0.26753 0.27102 0.27281 0.27581 0.27763 0.27920 0.28140 0.28418 0.28550 0.29014 0.29277 0.29627 0.29729 0.30097 0.30225 0.30481 0.31015 0.31275 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1.24427 1.24866 1.25661 1.26390 1.26860 1.28614 1.29013 1.29452 1.29805 1.30252 1.31037 1.31389 1.32020 1.33028 1.33417 1.34799 1.35540 1.35873 1.36575 1.37148 1.37617 1.38500 1.38719 1.40257 1.40554 1.40715 1.41170 1.41663 1.42149 1.42655 1.43156 1.43203 1.44137 1.44655 1.45164 1.45600 1.46279 1.46846 1.47050 1.47223 1.47521 1.47924 1.48272 1.48931 1.49500 1.50318 1.50629 1.50708 1.51032 1.51250 1.52172 1.53209 1.53702 1.54619 1.54773 1.55265 1.55991 1.56311 1.57179 1.57368 1.58248 1.59075 1.59545 1.59877 1.60658 1.60949 1.61813 1.62288 1.62365 1.63226 1.63958 1.64051 1.64381 1.64659 1.66044 1.66820 1.67354 1.67492 1.67967 1.68459 1.68971 1.69299 1.70192 1.70723 1.71433 1.71792 1.72150 1.72555 1.73062 1.73451 1.73867 1.74265 1.75096 1.75560 1.76461 1.76833 1.76907 1.77688 1.77964 1.78611 1.79085 1.79428 1.79709 1.80315 1.80798 1.80969 1.81205 1.81293 1.81680 1.81784 1.82421 1.82821 1.83037 1.83318 1.83876 1.84077 1.84366 1.84906 1.85021 1.85252 1.85623 1.85713 1.85825 1.86018 1.86044 1.86604 1.87197 1.87412 1.87650 1.87805 1.88414 1.88757 1.88804 1.89015 1.89269 1.89820 1.90037 1.90539 1.90716 1.90964 1.91437 1.91688 1.92072 1.92527 1.92823 1.93063 1.93266 1.93371 1.94012 1.94544 1.94832 1.95184 1.95647 1.95897 1.96165 1.96398 1.96920 1.97057 1.97474 1.97898 1.97926 1.98534 1.98719 1.98817 1.99237 1.99378 2.00079 2.00645 2.01039 2.01224 2.01563 2.01692 2.02273 2.02460 2.02925 2.03451 2.03595 2.03635 2.04170 2.04411 2.04649 2.05034 2.05371 2.05395 2.05719 2.05910 2.06014 2.06226 2.06331 2.06581 2.06951 2.07260 2.07514 2.07625 2.07692 2.08058 2.08292 2.08515 2.08826 2.09227 2.09551 2.09722 2.09941 2.10039 2.10308 2.10666 2.11112 2.11432 2.11785 2.11901 2.12164 2.12351 2.12919 2.13132 2.13222 2.13435 2.13519 2.13904 2.13982 2.14096 2.14754 2.14881 2.15059 2.15285 2.15468 2.15713 2.15813 2.16207 2.16630 2.16722 2.16995 2.17031 2.17627 2.17722 2.18213 2.18548 2.19245 2.19335 2.19649 2.20417 2.20641 2.21531 2.21713 2.22196 2.22568 2.23279 2.23547 2.24037 2.24537 2.24870 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2.75376 2.75924 2.76061 2.76200 2.76886 2.77914 2.78111 2.78284 2.78815 2.79039 2.79470 2.79962 2.80119 2.80371 2.80508 2.80835 2.81046 2.81693 2.82184 2.82619 2.82980 2.83212 2.83721 2.84044 2.84710 2.85131 2.85242 2.85568 2.85816 2.86049 2.86056 2.86363 2.86596 2.86808 2.87366 2.87608 2.88248 2.88609 2.88918 2.89146 2.89588 2.89927 2.90131 2.90564 2.90793 2.90965 2.91520 2.91981 2.92330 2.92393 2.92667 2.92940 2.93465 2.93843 2.94452 2.94780 2.95055 2.95165 2.95500 2.95781 2.95894 2.96545 2.96664 2.97466 2.97938 2.98640 2.98761 2.99203 3.00728 3.01284 3.01385 3.01696 3.02549 3.03108 3.03421 3.03910 3.04253 3.07099 3.08414 3.09074 3.10112 3.11763 3.13082 3.13859 3.14951 3.15922 3.16994 3.17524 3.19490 3.20221 3.21422 3.21723 3.21790 3.22294 3.22488 3.22743 3.23030 3.23677 3.23938 3.24235 3.24652 3.24768 3.25834 3.28657 3.29320 3.30815 3.32358 3.33085 3.33796 3.34142 3.34278 3.35163 3.35779 3.36454 3.36767 3.37755 3.38724 3.39007 3.39843 3.40210 3.40503 3.40779 3.42052 3.42419 3.43901 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                     <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="125">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</array>
                              <array dataType="xsd:string" dictRef="cc:elementType" size="125">O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H H</array>
                              <array dataType="xsd:double" dictRef="x:charge" size="125">-0.557970 -0.590913 -0.564138 -0.552097 -0.563319 -0.579659 -0.602525 -0.610081 -0.519102 -0.644862 -0.677344 0.267670 0.523227 0.548815 -0.218974 -0.229551 0.197673 -0.104652 0.196942 0.131047 -0.067779 -0.185009 -0.207181 0.274210 -0.150929 -0.338129 -0.195380 -0.087195 0.162375 -0.109521 -0.331225 0.207801 -0.335486 -0.074640 0.455980 -0.087787 -0.154990 0.169371 -0.180438 -0.198406 -0.072094 -0.189630 0.208622 -0.334037 -0.135484 -0.343219 -0.328885 -0.350676 -0.337723 -0.343769 -0.331796 -0.154537 0.518107 -0.332633 0.108730 0.116097 0.116945 0.123317 0.087856 0.109293 0.088864 0.115751 0.109241 0.091445 0.101116 0.097555 0.113724 0.117863 0.114056 0.111982 0.117299 0.096696 0.099232 0.108140 0.089878 0.104718 0.110118 0.109275 0.111496 0.075751 0.103705 0.109204 0.106844 0.098199 0.094208 0.132774 0.109168 0.101578 0.099154 0.123823 0.113128 0.091345 0.092577 0.095643 0.068445 0.112398 0.113076 0.117583 0.333120 0.071059 0.316934 0.111916 0.106197 0.108316 0.100971 0.100955 0.114022 0.120848 0.121735 0.127432 0.109653 0.113495 0.112680 0.106807 0.128406 0.104168 0.103107 0.107486 0.099528 0.098556 0.067340 0.320808 0.083921 0.105294 0.087883</array>
                           </list>
                           <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</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="54">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</array>
                        <array dataType="xsd:string" dictRef="cc:elementType" size="54">O O O O O O O O O O O C C C C C C C C C C C C C C C C C C C C C C C C C C 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="54">-0.557970 -0.590913 -0.564138 -0.552097 -0.230199 -0.579659 -0.285591 -0.289273 -0.519102 -0.644862 -0.677344 0.267670 0.523227 0.548815 0.005853 0.010711 0.285529 0.004641 0.285806 0.246798 0.041462 0.007552 0.004099 0.274210 -0.033066 0.005208 0.000548 0.020945 0.252253 -0.004803 -0.000336 0.283552 -0.015734 0.023559 0.455980 0.006421 -0.022216 0.278539 0.020295 0.038545 0.019251 -0.001410 0.277067 0.009021 -0.064425 -0.016791 -0.012938 0.019339 -0.001894 -0.004388 -0.021675 0.011360 0.518107 -0.055536</array>
                     </list>
                     <scalar dataType="xsd:double" dictRef="x:chargesum">-1.00000</scalar>
                  </module>
               </property>
               <property>
                  <module cmlx:templateRef="l601.polariz">
                     <array dataType="xsd:double" dictRef="g:l601.pol.exact" size="6">640.582 -7.049 658.884 -2.917 2.525 586.238</array>
                     <array dataType="xsd:double" dictRef="g:l601.pol.approx" size="6">679.881 -7.063 674.566 -4.922 -3.160 658.452</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">-7.0813 -3.5192 -0.0024 -0.0014 0.0010 3.5896 10.7760 12.3718 15.9419</array>
                     </module>
                     <module cmlx:templateRef="l716.freq.chunkx" dictRef="cc:vibrations" id="default">
                        <array dataType="xsd:integer" dictRef="x:serial" size="369">1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369</array>
                        <array dataType="xsd:string" delimiter="|" dictRef="cc:irrep" size="369">A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A</array>
                        <array dataType="xsd:double" dictRef="cc:frequency" size="369">10.0550 12.1539 15.4766 24.0312 24.7733 27.0003 39.3427 40.8351 43.6457 47.5037 50.9735 57.2356 64.1259 71.1268 78.9270 87.4391 89.9716 91.2284 93.3393 98.4928 105.3602 109.9304 118.6446 123.5893 132.1883 144.1592 152.2012 160.4323 163.7534 167.9236 173.3109 180.0196 186.7756 193.0600 194.8214 197.2215 199.4891 202.2422 205.7225 209.1117 211.9036 214.5598 217.4489 223.5863 228.5299 232.9964 239.2511 245.8698 250.1393 263.4138 266.7049 269.1720 271.4012 279.6320 281.8956 284.0583 285.7509 289.2489 299.2072 301.0777 305.3221 310.8551 318.5403 322.9286 328.7350 330.2665 340.3378 344.8941 355.0582 358.2167 371.3451 374.2347 386.9063 392.0025 394.3724 398.7039 403.5077 413.7029 432.3046 438.1382 446.2253 454.2920 464.6017 467.9958 482.6460 484.6435 488.2789 494.6340 508.6205 514.3276 517.7809 520.9479 532.0223 539.3231 553.3366 557.0261 567.2331 571.7897 589.9669 593.5893 595.5473 600.8646 611.3008 644.0748 648.5680 658.8529 679.9474 686.9629 705.7020 724.1007 734.6907 736.1007 751.3011 760.6542 777.5069 780.6862 780.9033 789.8089 794.7855 816.1392 823.1880 829.5400 837.1701 848.0445 850.5781 863.3914 867.9229 870.8935 883.1241 889.5339 893.5602 895.3185 905.4481 907.6990 908.5062 918.8074 928.5114 939.5428 942.0160 944.7339 946.7375 960.1436 964.4446 970.7336 974.2937 979.3897 987.5217 993.2415 994.4580 998.6261 1005.4433 1013.6773 1015.8294 1021.2700 1024.1925 1028.1644 1038.1902 1039.2458 1041.4045 1048.1544 1049.0523 1053.0303 1057.4896 1058.3847 1062.4616 1064.4843 1067.9945 1077.1091 1081.0640 1086.6030 1089.6573 1091.7670 1095.1814 1101.8079 1104.2915 1105.1569 1109.9169 1110.9592 1114.4205 1121.0112 1123.4356 1130.7970 1134.7073 1142.8138 1145.5636 1149.0110 1154.7836 1166.2641 1167.1202 1168.1960 1171.2459 1174.4153 1176.9574 1182.6439 1191.2782 1202.9900 1208.8650 1210.5796 1218.6903 1226.6335 1234.6765 1239.6946 1246.8919 1249.2731 1253.7347 1264.2004 1264.2893 1276.0402 1278.6217 1283.3253 1284.5954 1291.8392 1292.3570 1309.9668 1311.6567 1316.9736 1320.0170 1323.4666 1329.9269 1333.0023 1335.6444 1338.1473 1343.4654 1343.7025 1348.6230 1349.5299 1351.0974 1358.1409 1360.3910 1363.3018 1365.6465 1367.4058 1369.0898 1373.0958 1374.8101 1376.7833 1382.9848 1385.4526 1387.1627 1388.3353 1391.1885 1393.7422 1395.5885 1395.7055 1401.3885 1402.1960 1406.5266 1408.1649 1410.8735 1412.6413 1413.2370 1414.0871 1415.9388 1417.0334 1418.2577 1423.1304 1425.0498 1425.2532 1425.8589 1427.5949 1428.3938 1436.8068 1438.6295 1456.4764 1480.0491 1485.4752 1489.1635 1490.0390 1492.9601 1495.0921 1495.1096 1497.4973 1497.9536 1500.1668 1500.4238 1500.9069 1502.3043 1502.4636 1502.6227 1504.1624 1504.3515 1506.4660 1507.4734 1507.9195 1508.5875 1509.6131 1510.2995 1513.8110 1514.2493 1515.2586 1517.0109 1519.4689 1520.1486 1521.7649 1525.1376 1677.2977 1728.1829 1734.3010 2997.1780 2998.2576 2998.3962 3006.3168 3010.0687 3018.5502 3024.8882 3028.6836 3030.9224 3033.7457 3035.7051 3038.9505 3039.5185 3040.7548 3041.5915 3042.2657 3044.8668 3046.6074 3048.5616 3049.5042 3049.7702 3053.4962 3055.0244 3056.7920 3058.0109 3060.2124 3062.2758 3062.5963 3065.2380 3067.9554 3070.8015 3074.1920 3075.4024 3080.5570 3080.8867 3085.7872 3086.3605 3088.9796 3090.0995 3095.7034 3102.9478 3103.0387 3104.8042 3105.6751 3113.6933 3116.0885 3117.0910 3117.2771 3117.2897 3119.6000 3120.4539 3124.2781 3126.9566 3127.2777 3128.0245 3128.5830 3132.3285 3132.3661 3134.4285 3135.1166 3135.6473 3136.8194 3140.3399 3144.7742 3146.0575 3153.1976 3170.7925 3197.0250 3634.5132 3757.4915 3813.2605</array>
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