Gaussian 16 GINC-POLARIS06 MY119NOKO Title ES64L-G16RevC.02 3-Nov-2022 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 24 24 181 181 972 (5D, 7F) def2TZVPP 66 66 C1[X(CB11I12)] C1[X(CB11I12)] RB3LYP def2TZVPP FOpt # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj scf=(maxconventionalcycles=150,xqc) 1653.7853399999997 -1 1 AuxInfo=1/0/N:22,4,5,8,10,9,11,1,6,7,3,2,24,14,15,18,20,19,21,12,16,17,13,23/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:24nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6II/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;/rC:-.9245,-1.2046,.8281;.0001,-.0002,1.678;1.4562,.4309,.8282;-1.4597,-.432,-.6814;-.8619,1.2547,-.6814;.0401,1.5179,.8283;.8599,-1.2516,.8278;-.0402,-1.5216,-.6817;1.4348,-.5083,-.6817;.927,1.2076,-.6813;-1.4313,.5071,.8283;-2.1076,-2.7463,1.7938;3.3195,.9824,1.7938;-3.2309,-.9562,-1.7963;-1.9079,2.777,-1.7966;.0913,3.4605,1.7942;1.9605,-2.8535,1.7933;-.089,-3.3677,-1.7971;3.1755,-1.1251,-1.797;2.0516,2.6727,-1.7965;-3.263,1.1561,1.7942;0,.0002,-1.4619;.0003,-.0005,3.888;-.0001,.0005,-3.5619; /software/all/Gaussian/g16.C02/bin/g16 /software/all/Gaussian/g16.C02/bin/l1.exe "/work/users/my119noko/258406/Gau-3060302.inp" -scrdir="/work/users/my119noko/258406/" Mem=198GB CPU=0-63 Chk=/home/sc.uni-leipzig.de/my119noko/g16/chk/CB11I11_I.chk # opt freq=noraman b3lyp/def2tzvpp pop=npa empiricaldispersion=gd3bj s 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4//1 5/5=2,8=3,13=1,38=5,85=150/2,8 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=44,7=202,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3 4/5=5,16=3,69=1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1,40=-1/1,7 99/9=1/99 Title Berny optimization. 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 1.7401 1.7782 1.7851 1.7782 1.7851 2.17 1.7401 1.7402 1.7402 1.7402 2.21 1.7852 1.7851 1.7783 1.7781 2.1699 1.7895 1.7895 1.7781 2.1575 1.7107 1.7782 1.7895 1.7782 2.1576 1.7105 1.7781 1.7851 2.1701 1.7782 1.7781 2.1701 1.7896 2.1574 1.7106 1.7895 2.1574 1.7106 2.1575 1.7107 2.1702 2.1 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 105.8915 105.8927 124.3401 108.1899 121.4893 108.0014 121.7615 108.1904 121.4882 121.7621 112.1846 112.1821 119.2323 112.184 119.2311 112.1786 119.2347 112.178 119.2376 119.2348 105.8872 105.8879 124.3451 107.9972 108.1885 121.7631 108.1874 121.7665 121.49 121.4872 107.9975 125.4659 103.9014 107.9941 120.2136 108.0022 120.2104 125.4634 103.9018 121.7404 107.9974 108.009 120.2053 125.4692 103.9091 107.9969 120.2111 125.4663 103.9081 121.7295 105.8884 105.8872 124.3431 108.1893 108.0007 121.7593 121.4928 108.1961 121.487 121.7617 108.002 108.2005 121.759 105.8918 105.8942 124.3354 108.2021 121.7529 121.4917 121.488 107.9936 125.4676 103.9049 107.996 108.0025 120.2114 125.4675 103.8983 120.2115 121.7378 107.9986 125.4687 103.905 107.9946 125.4661 103.9023 108.0006 120.2074 120.2147 121.735 108.0018 125.4691 103.905 107.9938 120.2115 108.0026 125.4737 103.9023 120.2046 121.7283 108.1893 107.9988 121.762 105.8891 105.8863 124.3412 108.1963 121.4892 121.4939 121.7587 115.6284 115.6265 117.144 115.6293 115.6305 117.1404 115.63 117.1408 117.1402 117.1428 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 24 -65.1853 2.0909 148.4542 -2.0967 65.1795 -148.4572 146.359 -146.3648 -0.0015 -1.2182 -152.9919 59.6858 -63.3297 144.8967 -2.4256 148.346 -3.4276 -150.7499 63.3479 0.0041 -148.2279 0.0145 -63.3294 148.4387 -148.4315 148.2247 -0.0072 1.2314 152.9955 -59.6787 63.3421 -144.8938 2.432 -148.3333 3.4309 150.7567 63.3256 -0.0093 -148.4448 -0.0083 -63.3432 148.2212 -148.2287 148.4364 0.0009 2.0949 65.1839 -146.363 -65.1793 -2.0903 146.3628 148.4558 -148.4551 -0.002 -2.0989 -65.188 146.3635 65.1714 2.0823 -146.3661 -148.4613 148.4495 0.0011 -65.1831 -2.0865 146.3635 2.0853 65.182 -146.368 148.4507 -148.4526 -0.0026 65.1858 2.0964 -146.3612 -2.0843 -65.1737 146.3687 -148.4507 148.4599 0.0023 -63.3286 0.0084 148.4485 -0.0006 63.3364 -148.2235 148.2215 -148.4415 -0.0014 -0.0141 63.3271 -148.4407 -63.3454 -0.0042 148.228 148.4345 -148.2243 0.0079 -1.2269 -152.9941 59.6837 -63.3328 144.9 -2.4222 148.3411 -3.4261 -150.7483 1.2198 153.0042 -59.6863 63.3288 -144.8867 2.4227 -148.3448 3.4397 150.7492 -0.0131 63.1957 -153.5325 -63.2242 -0.0154 143.2564 153.515 -143.2761 -0.0044 63.2135 0.0098 -143.2617 0.0016 -63.2022 153.5264 -153.5243 143.2719 0.0004 1.2215 63.3301 -148.3406 152.9927 -144.8986 3.4306 -59.688 2.4206 150.7498 4.3247 -66.5936 148.8645 66.6006 -4.3177 -148.8595 -144.5394 144.5424 0.0005 1.239 63.3441 -148.3316 152.9994 -144.8956 3.4288 -59.6817 2.4234 150.7477 -63.1977 0.0151 143.2624 0.01 63.2227 -153.5299 153.5331 -143.2541 -0.0068 -63.3392 -1.2356 148.3292 144.8935 -153.0029 -3.4381 -2.4192 59.6844 -150.7508 66.601 -4.3243 -148.862 4.3266 -66.5988 148.8635 -144.5326 144.542 0.0043 -1.2173 -152.9963 59.6917 -63.3267 144.8943 -2.4177 148.342 -3.437 -150.749 0.0006 -63.3359 148.4374 63.3347 -0.0019 -148.2285 -148.4386 148.2249 -0.0018 -1.2241 -152.9928 59.6929 -63.3332 144.8981 -2.4162 148.3352 -3.4335 -150.7479 63.3354 -144.8939 2.4195 1.2278 152.9985 -59.6881 -148.3296 3.4411 150.7546 -0.0028 -63.2085 153.5222 63.2053 -0.0005 -143.2697 -153.5233 143.2709 0.0017 -4.3315 66.5893 -148.8683 -66.6042 4.3165 148.859 144.5376 -144.5417 0.0008 -63.2177 -0.0066 153.5319 -0.009 63.2021 -143.2594 143.2571 -153.5318 0.0067 -66.5972 4.3238 148.8616 -4.3222 66.5989 -148.8634 144.5356 -144.5433 -0.0056 66.5965 -4.3195 -148.8612 4.3166 -66.5994 148.8589 -144.5456 144.5384 -0.0034 estimate D2E/DX2|estimate D2E/DX2|estimate 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D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate 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-2.63569 2.54486 -0.00005 -0.00185 1.10494 -2.59809 2.61759 -2.55881 0.02135 -1.07758 0.02921 2.60937 0.05062 -1.14545 2.59417 1.14542 -0.05065 -2.59422 -2.54355 2.54357 0.00000 -0.00185 1.10501 -2.59802 2.61760 -2.55872 0.02144 -1.07755 0.02932 2.60947 -1.10262 -0.00004 2.54497 -0.00006 1.10252 -2.63565 2.63557 -2.54504 -0.00002 -1.10490 0.00193 2.59813 2.55889 -2.61747 -0.02128 -0.02920 1.07763 -2.60936 1.14535 -0.05069 -2.59433 0.05055 -1.14549 2.59407 -2.54368 2.54346 -0.00017 0.00185 -2.61759 1.07751 -1.10498 2.55876 -0.02933 2.59805 -0.02139 -2.60948 0.00009 -1.10453 2.60617 1.10469 0.00008 -2.57241 -2.60599 2.57259 0.00010 0.00191 -2.61757 1.07760 -1.10497 2.55874 -0.02928 2.59803 -0.02145 -2.60947 1.10502 -2.55877 0.02932 -0.00183 2.61757 -1.07752 -2.59804 0.02135 2.60945 0.00009 -1.10247 2.63563 1.10264 0.00008 -2.54500 -2.63559 2.54504 -0.00004 -0.05056 1.14544 -2.59409 -1.14535 0.05065 2.59431 2.54367 -2.54351 0.00014 -1.10253 -0.00001 2.63563 -0.00002 1.10249 -2.54505 2.54507 -2.63561 0.00004 -1.14537 0.05066 2.59429 -0.05067 1.14536 -2.59419 2.54357 -2.54359 0.00005 1.14540 -0.05063 -2.59426 0.05069 -1.14533 2.59422 -2.54356 2.54360 -0.00003 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000024 0.001525 0.000226 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.756170e-06 Optimization completed. -- Stationary point found. 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 1.7844 1.7776 1.7867 1.7777 1.7866 2.1607 1.7844 1.7845 1.7845 1.7845 2.1607 1.7866 1.7867 1.7779 1.7778 2.1605 1.79 1.7901 1.7776 2.1528 1.7328 1.7777 1.79 1.7777 2.1528 1.7327 1.7777 1.7866 2.1605 1.7777 1.7777 2.1606 1.79 2.1529 1.7327 1.7901 2.1528 1.7327 2.1528 1.7328 2.1607 2.1159 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001 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 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 107.8701 107.869 122.7693 108.188 120.8666 108.0006 122.0047 108.186 120.8695 122.003 108.1955 108.1912 121.6024 108.1941 121.6035 108.1897 121.6065 108.1901 121.6064 121.6037 107.8652 107.8662 122.7668 107.9983 108.1807 122.0059 108.1804 122.0033 120.8746 120.8758 108.0344 123.5688 105.0737 107.995 121.0182 108.0374 121.015 123.5691 105.0736 122.7355 108.0382 108.0061 121.0161 123.5608 105.0786 108.0396 121.0138 123.562 105.0782 122.7392 107.866 107.8691 122.768 108.1895 108.001 122.0005 120.8723 108.1876 120.8699 122.0027 108.0 108.1881 122.0013 107.8681 107.8707 122.7667 108.1921 122.001 120.8703 120.8708 108.0372 123.5667 105.0749 108.0345 108.003 121.0173 123.5651 105.0745 121.0137 122.7385 108.0329 123.5687 105.0744 108.033 123.567 105.0725 107.9996 121.0155 121.0183 122.7385 108.0325 123.5685 105.0757 107.9963 121.0177 108.0373 123.5686 105.0728 121.0154 122.7363 108.1861 108.0002 122.0031 107.8696 107.8674 122.7704 108.1901 120.8657 120.8701 122.0039 113.3962 113.3946 118.5017 113.3936 113.3954 118.5011 113.3959 118.5044 118.5037 118.5021 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 -63.7398 -0.1401 148.0595 0.1356 63.7353 -148.0652 148.1999 -148.2004 -0.0009 0.0897 -149.9612 61.7338 -63.3144 146.6347 -1.6703 148.8757 -1.1752 -149.4801 63.3013 0.0 -147.3714 0.0079 -63.2935 149.3352 -149.3305 147.3682 -0.0032 -0.0846 149.9583 -61.7322 63.3187 -146.6384 1.6711 -148.8735 1.1694 149.4789 63.2909 -0.0028 -149.3398 -0.0023 -63.296 147.367 -147.3701 149.3362 -0.0008 -0.1345 63.733 -148.1987 -63.7335 0.1341 148.2023 148.0658 -148.0666 0.0016 0.1367 -63.7372 148.1995 63.7352 -0.1387 -148.202 -148.0613 148.0649 0.0016 -63.7371 0.1369 148.2026 -0.1394 63.7346 -148.1996 148.0592 -148.0667 -0.001 63.7419 -0.134 -148.1985 0.1421 -63.7337 148.2017 -148.0575 148.0666 0.0021 -63.285 0.0083 149.3396 0.0041 63.2974 -147.3713 147.378 -149.3287 0.0026 -0.01 63.2861 -149.3374 -63.3006 -0.0045 147.372 149.328 -147.3759 0.0006 0.082 -149.9601 61.7278 -63.3192 146.6387 -1.6733 148.8678 -1.1742 -149.4863 -0.0828 149.963 -61.7275 63.3187 -146.6355 1.674 -148.8722 1.1735 149.483 -0.0054 63.1935 -150.9546 -63.2024 -0.0035 145.8484 150.9574 -145.8436 0.0083 63.1995 0.002 -145.8468 0.0044 -63.193 150.9581 -150.9591 145.8435 -0.0054 -0.0904 63.3131 -148.8764 149.96 -146.6365 1.174 -61.7348 1.6687 149.4792 2.891 -65.6107 148.643 65.613 -2.8888 -148.6351 -145.7478 145.7504 0.0042 -0.0809 63.3201 -148.8668 149.9581 -146.6409 1.1723 -61.7341 1.667 149.4801 -63.1964 0.0037 145.8456 0.0002 63.2003 -150.9577 150.9507 -145.8492 -0.0072 -63.3191 0.0825 148.8718 146.6417 -149.9567 -1.1674 -1.6675 61.7341 -149.4766 65.6127 -2.8896 -148.6393 2.8886 -65.6136 148.6367 -145.7503 145.7475 -0.0022 0.0874 -149.9626 61.7326 -63.3149 146.6351 -1.6696 148.8745 -1.1755 -149.4802 -0.0034 -63.298 149.3333 63.2951 0.0005 -147.3682 -149.3339 147.3715 0.0028 0.0832 -149.9593 61.7342 -63.318 146.6395 -1.667 148.8668 -1.1757 -149.4822 63.3187 -146.6358 1.6704 -0.0826 149.9629 -61.7309 -148.8713 1.1742 149.4804 0.0016 -63.1937 150.9568 63.1956 0.0002 -145.8492 -150.9541 145.8505 0.0011 -2.8899 65.6109 -148.6367 -65.6108 2.8899 148.6424 145.7515 -145.7478 0.0046 -63.1972 -0.003 150.9599 -0.0024 63.1918 -145.8453 145.8459 -150.9599 0.003 -65.6082 2.8919 148.6406 -2.891 65.6091 -148.6422 145.7472 -145.7527 -0.004 65.6079 -2.8927 -148.646 2.8891 -65.6115 148.6352 -145.7492 145.7502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1653.7853399999997 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2.42320 2.42322 2.43852 2.43853 2.45674 2.46370 2.48281 2.48284 2.49699 2.50920 2.50922 2.55231 2.55234 2.55594 2.56797 2.56797 2.58371 2.58372 2.66360 2.66361 2.66800 2.66802 2.67402 2.67496 2.69686 2.69688 2.70059 2.70308 2.70310 2.71642 2.71644 2.73184 2.74657 2.74660 2.76187 2.76188 2.77807 2.77808 2.80781 2.83238 2.83239 2.83314 2.83315 2.88010 2.88012 2.89717 2.89718 2.90459 2.91499 2.91501 2.91563 2.92171 2.92174 2.97140 2.99293 2.99297 3.00181 3.00181 3.01815 3.03666 3.04462 3.04465 3.04630 3.04633 3.05527 3.05528 3.05685 3.09741 3.09742 3.12438 3.12439 3.12539 3.14813 3.14813 3.15280 3.15280 3.15620 3.15620 3.15890 3.15891 3.16332 3.16332 3.16406 3.16406 3.17108 3.17184 3.17553 3.17555 3.17578 3.18402 3.18403 3.19549 3.19598 3.19599 3.19910 3.19912 3.19965 3.21044 3.21045 3.22127 3.22127 3.22738 3.22739 3.24145 3.24147 3.24251 3.24252 3.24539 3.25262 3.25263 3.25848 3.25848 3.27668 3.27670 3.28378 3.28909 3.28910 3.29699 3.29700 3.30685 3.30776 3.31429 3.31430 3.32787 3.32787 3.32824 3.32826 3.33241 3.33520 3.33521 3.33522 3.33523 3.34440 3.34441 3.34566 3.36479 3.38224 3.38226 3.39138 3.39139 3.39504 3.39505 3.40355 3.41973 3.41974 3.44131 3.44133 3.47612 3.47612 3.48055 3.50019 3.50020 3.50291 3.50945 3.50946 3.52159 3.52161 3.52495 3.52497 3.52735 3.55293 3.56195 3.56196 3.56276 3.56277 3.57722 3.57724 3.59830 3.59833 3.60904 3.60905 3.61304 3.62175 3.62177 3.63215 3.63216 3.65258 3.66155 3.68380 3.68381 3.69162 3.69328 3.69333 3.69914 3.72426 3.72428 3.77829 3.77833 3.82416 3.82420 3.83758 3.87064 3.90032 3.90035 3.90613 3.96607 3.96609 4.01398 4.01403 4.09593 4.09593 4.10889 4.10896 4.21487 4.38679 4.38680 4.43466 4.72003 4.76850 4.79883 4.79887 4.82227 4.83256 4.83258 4.84681 4.84683 4.92132 5.00020 5.00024 14.74953 14.74962 14.75392 14.75395 14.77409 14.81447 14.81449 14.83895 14.85694 14.85696 15.05453 23.07602 34.67123 34.67123 34.70642 34.70642 34.70959 34.70959 34.72925 34.73933 34.75083 34.75085 34.76148 34.76148 34.77851 34.77852 34.78165 34.78284 34.78284 34.79396 34.79398 34.81234 34.81236 34.83209 34.83210 34.88663 34.98520 34.98522 35.01013 35.03144 35.03148 35.03245 35.05517 35.05519 35.05927 35.07296 35.07297 35.18263 43.04841 43.14695 43.18018 43.18020 43.18717 43.19666 43.19668 43.20588 43.20589 43.22474 43.24608 43.24611 117.93259 117.98393 117.99138 117.99139 117.99660 117.99661 117.99813 118.00316 118.00316 118.01047 118.01197 118.01198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B B B B B B B B B B B I I I I I I I I I I C I I -0.076658 -0.050579 -0.076551 -0.049400 -0.049631 -0.077050 -0.077142 -0.049549 -0.049515 -0.049458 -0.076672 -0.065662 -0.065534 -0.016459 -0.016447 -0.065516 -0.065544 -0.016444 -0.016444 -0.016468 -0.065636 0.054407 -0.072318 0.110270 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0001 0.0028 3.5294 3.5294 -424.5147 -424.5121 -415.0921 -0.0002 -0.0007 0.0044 -3.1417 -3.1391 6.2809 -0.0002 -0.0007 0.0044 0.0033 0.0142 71.9377 0.0002 0.0089 11.8209 0.0017 0.0293 11.8228 -0.0001 -10661.6149 -10661.5550 -10360.5375 -0.0040 -0.0161 -0.0076 -0.0104 0.0114 0.1098 -3553.8657 -3537.5393 -3537.5003 0.0114 -0.0032 0.0020 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -3886.0139047 5.461E-9 1.462E-4 -2.3339696,-2.3357029,4.6696725,0.0004168,0.0008786,-0.000004 C01 [X(C1B11I12)] 0.0002231 0.0002755 -1.3885854 0.000141083 0.000174347 -0.000226783 0.000003123 -0.000002122 0.000160313 -0.000278992 -0.000096555 -0.000292619 -0.000271051 -0.000087043 0.000126468 -0.000234485 0.000331918 0.000116796 -0.000012605 -0.000259498 -0.000185520 -0.000151567 0.000207252 -0.000187580 -0.000022808 -0.000395095 0.000133029 0.000343682 -0.000096468 0.000128841 0.000240084 0.000272810 0.000105600 0.000215009 -0.000082878 -0.000214139 -0.000001707 -0.000009238 -0.000002912 0.000033581 0.000010999 0.000002575 0.000047011 0.000014593 -0.000011582 0.000046326 -0.000058987 -0.000003191 -0.000001107 0.000033166 0.000018629 0.000009332 -0.000016454 0.000010109 0.000004449 0.000083590 0.000006462 -0.000055588 0.000023600 -0.000001283 -0.000043163 -0.000057979 0.000005494 -0.000012173 0.000007513 0.000003822 0.000005383 0.000006002 0.000403871 -0.000000390 0.000000299 -0.000006189 -0.000003428 -0.000003771 -0.000090211 1653.7853399999997 AuxInfo=1/0/N:22,4,5,8,10,9,11,1,6,7,3,2,24,14,15,18,20,19,21,12,16,17,13,23/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:24nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6II/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;/rC:-.9253,-1.2056,.8171;.0002,-.0002,1.7523;1.4574,.4314,.8172;-1.4601,-.4321,-.6915;-.8622,1.2551,-.6914;.0402,1.5192,.8173;.8607,-1.2527,.8169;-.0401,-1.5221,-.6918;1.4353,-.5085,-.6918;.9272,1.208,-.6916;-1.4324,.5075,.8173;-2.1115,-2.7511,1.7515;3.3253,.9841,1.7518;-3.2698,-.9678,-1.7272;-1.931,2.8108,-1.7269;.0915,3.4665,1.7519;1.9639,-2.8585,1.7512;-.0899,-3.4086,-1.7278;3.214,-1.1387,-1.7278;2.0762,2.7051,-1.7274;-3.2687,1.158,1.7519;-.0001,.0002,-1.5185;.0002,-.0004,3.913;-.0003,.0004,-3.6344; Gaussian 16 GINC-POLARIS06 MY119NOKO Title ES64L-G16RevC.02 66 C1[X(CB11I12)] RB3LYP def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/def2TZVPP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1653.7853399999997 AuxInfo=1/0/N:22,4,5,8,10,9,11,1,6,7,3,2,24,14,15,18,20,19,21,12,16,17,13,23/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:24nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6II/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;/rC:-.9253,-1.2056,.8171;.0002,-.0002,1.7523;1.4574,.4314,.8172;-1.4601,-.4321,-.6915;-.8622,1.2551,-.6914;.0402,1.5192,.8173;.8607,-1.2527,.8169;-.0401,-1.5221,-.6918;1.4353,-.5085,-.6918;.9272,1.208,-.6916;-1.4324,.5075,.8173;-2.1115,-2.7511,1.7515;3.3253,.9841,1.7518;-3.2698,-.9678,-1.7272;-1.931,2.8108,-1.7269;.0915,3.4665,1.7519;1.9639,-2.8585,1.7512;-.0899,-3.4086,-1.7278;3.214,-1.1387,-1.7279;2.0762,2.7051,-1.7274;-3.2687,1.158,1.7519;-.0001,.0002,-1.5185;.0002,-.0004,3.913;-.0003,.0004,-3.6344; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. 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 1 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 22 2 4 7 8 11 12 3 6 7 11 23 6 7 9 10 13 5 8 11 14 22 6 10 11 15 22 10 11 16 8 9 17 9 18 22 10 19 22 20 22 21 24 1.7844 1.7776 1.7867 1.7777 1.7866 2.1607 1.7844 1.7845 1.7845 1.7845 2.1607 1.7866 1.7867 1.7779 1.7778 2.1605 1.79 1.7901 1.7776 2.1528 1.7328 1.7777 1.79 1.7777 2.1528 1.7327 1.7777 1.7866 2.1605 1.7777 1.7777 2.1606 1.79 2.1529 1.7327 1.7901 2.1528 1.7327 2.1528 1.7328 2.1607 2.1159 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 2 4 4 7 7 8 8 11 1 1 1 3 3 6 6 7 7 11 2 2 2 6 6 6 7 7 9 10 1 1 1 5 5 8 8 11 11 14 4 4 4 6 6 10 10 11 11 15 2 2 2 3 3 3 5 10 10 11 1 1 1 2 2 2 3 3 8 9 1 1 1 4 4 4 7 7 9 18 3 3 3 7 7 7 8 8 10 19 3 3 3 5 5 6 6 6 9 20 1 1 1 2 2 2 4 4 5 6 4 4 4 5 5 5 8 8 9 10 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 22 4 8 12 7 12 11 12 11 12 12 3 6 23 11 23 7 23 11 23 23 9 10 13 7 9 13 10 13 13 13 5 14 22 8 14 11 14 14 22 22 6 10 15 15 22 11 15 15 22 22 5 10 16 5 11 16 16 11 16 16 3 9 17 8 9 17 8 17 17 17 9 18 22 7 9 18 18 22 18 22 8 19 22 10 19 22 10 19 19 22 5 20 22 9 20 9 20 22 20 22 5 6 21 4 5 21 6 21 21 21 9 10 24 8 9 24 10 24 24 24 107.8701 107.869 122.7693 108.188 120.8666 108.0006 122.0047 108.186 120.8695 122.003 108.1955 108.1912 121.6024 108.1941 121.6035 108.1897 121.6065 108.1901 121.6064 121.6037 107.8652 107.8662 122.7668 107.9983 108.1807 122.0059 108.1804 122.0033 120.8746 120.8758 108.0344 123.5688 105.0737 107.995 121.0182 108.0374 121.015 123.5691 105.0736 122.7355 108.0382 108.0061 121.0161 123.5608 105.0786 108.0396 121.0138 123.562 105.0782 122.7392 107.866 107.8691 122.768 108.1895 108.001 122.0005 120.8723 108.1876 120.8699 122.0027 108.0 108.1881 122.0013 107.8681 107.8707 122.7667 108.1921 122.001 120.8703 120.8708 108.0372 123.5667 105.0749 108.0345 108.003 121.0173 123.5651 105.0745 121.0137 122.7385 108.0329 123.5687 105.0744 108.033 123.567 105.0725 107.9996 121.0155 121.0183 122.7385 108.0325 123.5685 105.0757 107.9963 121.0177 108.0373 123.5686 105.0728 121.0154 122.7363 108.1861 108.0002 122.0031 107.8696 107.8674 122.7704 108.1901 120.8657 120.8701 122.0039 113.3962 113.3946 118.5017 113.3936 113.3954 118.5011 113.3959 118.5044 118.5037 118.5021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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 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 4 4 4 8 8 8 12 12 12 2 2 2 7 7 7 12 12 12 4 4 4 11 11 11 12 12 12 2 2 2 11 11 11 12 12 12 7 7 7 8 8 8 12 12 12 1 1 1 11 11 11 23 23 23 1 1 1 7 7 7 23 23 23 6 6 6 11 11 11 23 23 23 3 3 3 7 7 7 23 23 23 7 7 7 9 9 9 13 13 13 6 6 6 10 10 10 13 13 13 2 2 2 6 6 6 13 13 13 2 2 2 7 7 7 13 13 13 1 1 1 8 8 8 14 14 14 5 5 5 11 11 11 14 14 14 8 8 8 14 14 14 22 22 22 1 1 1 11 11 11 14 14 14 4 4 4 15 15 15 22 22 22 4 4 4 11 11 11 15 15 15 10 10 10 15 15 15 22 22 22 6 6 6 11 11 11 15 15 15 2 2 2 11 11 11 16 16 16 3 3 3 10 10 10 16 16 16 2 2 2 3 3 3 17 17 17 1 1 1 2 2 2 17 17 17 1 1 1 4 4 4 18 18 18 1 1 1 7 7 7 18 18 18 7 7 7 8 8 8 19 19 19 3 3 3 7 7 7 19 19 19 3 3 3 6 6 6 20 20 20 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 3 3 3 3 3 3 3 3 3 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 11 11 11 11 11 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 5 5 5 5 5 5 5 5 5 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 22 22 22 22 22 22 22 22 22 10 10 10 10 10 10 10 10 10 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 3 6 23 3 6 23 3 6 23 5 14 22 5 14 22 5 14 22 3 9 17 3 9 17 3 9 17 9 18 22 9 18 22 9 18 22 5 6 21 5 6 21 5 6 21 9 10 13 9 10 13 9 10 13 5 10 16 5 10 16 5 10 16 8 9 17 8 9 17 8 9 17 4 5 21 4 5 21 4 5 21 5 11 16 5 11 16 5 11 16 1 8 17 1 8 17 1 8 17 8 19 22 8 19 22 8 19 22 5 20 22 5 20 22 5 20 22 6 10 15 6 10 15 6 10 15 7 9 18 7 9 18 7 9 18 2 6 21 2 6 21 2 6 21 9 10 24 9 10 24 9 10 24 2 3 16 2 3 16 2 3 16 3 9 20 3 9 20 3 9 20 1 2 21 1 2 21 1 2 21 8 9 24 8 9 24 8 9 24 9 20 22 9 20 22 9 20 22 1 4 21 1 4 21 1 4 21 4 18 22 4 18 22 4 18 22 10 19 22 10 19 22 10 19 22 3 10 19 3 10 19 3 10 19 5 10 24 5 10 24 5 10 24 5 6 20 5 6 20 5 6 20 4 5 24 4 5 24 4 5 24 4 8 24 4 8 24 4 8 24 -63.7398 -0.1401 148.0595 0.1356 63.7353 -148.0652 148.1999 -148.2004 -0.0009 0.0897 -149.9612 61.7338 -63.3144 146.6347 -1.6703 148.8757 -1.1752 -149.4801 63.3013 0.0 -147.3714 0.0079 -63.2935 149.3352 -149.3305 147.3682 -0.0032 -0.0846 149.9583 -61.7322 63.3187 -146.6384 1.6711 -148.8735 1.1694 149.4789 63.2909 -0.0028 -149.3398 -0.0023 -63.296 147.367 -147.3701 149.3362 -0.0008 -0.1345 63.733 -148.1987 -63.7335 0.1341 148.2023 148.0658 -148.0666 0.0016 0.1367 -63.7372 148.1995 63.7352 -0.1387 -148.202 -148.0613 148.0649 0.0016 -63.7371 0.1369 148.2026 -0.1394 63.7346 -148.1996 148.0592 -148.0667 -0.001 63.7419 -0.134 -148.1985 0.1421 -63.7337 148.2017 -148.0575 148.0666 0.0021 -63.285 0.0083 149.3396 0.0041 63.2974 -147.3713 147.378 -149.3287 0.0026 -0.01 63.2861 -149.3374 -63.3006 -0.0045 147.372 149.328 -147.3759 0.0006 0.082 -149.9601 61.7278 -63.3192 146.6387 -1.6733 148.8678 -1.1742 -149.4863 -0.0828 149.963 -61.7275 63.3187 -146.6355 1.674 -148.8722 1.1735 149.483 -0.0054 63.1935 -150.9546 -63.2024 -0.0035 145.8484 150.9574 -145.8436 0.0083 63.1995 0.002 -145.8468 0.0044 -63.193 150.9581 -150.9591 145.8435 -0.0054 -0.0904 63.3131 -148.8764 149.96 -146.6365 1.174 -61.7348 1.6687 149.4792 2.891 -65.6107 148.643 65.613 -2.8888 -148.6351 -145.7478 145.7504 0.0042 -0.0809 63.3201 -148.8668 149.9581 -146.6409 1.1723 -61.7341 1.667 149.4801 -63.1964 0.0037 145.8456 0.0002 63.2003 -150.9577 150.9507 -145.8492 -0.0072 -63.3191 0.0825 148.8718 146.6417 -149.9567 -1.1674 -1.6675 61.7341 -149.4766 65.6127 -2.8896 -148.6393 2.8886 -65.6136 148.6367 -145.7503 145.7475 -0.0022 0.0874 -149.9626 61.7326 -63.3149 146.6351 -1.6696 148.8745 -1.1755 -149.4802 -0.0034 -63.298 149.3333 63.2951 0.0005 -147.3682 -149.3339 147.3715 0.0028 0.0832 -149.9593 61.7342 -63.318 146.6395 -1.667 148.8668 -1.1757 -149.4822 63.3187 -146.6358 1.6704 -0.0826 149.9629 -61.7309 -148.8713 1.1742 149.4804 0.0016 -63.1937 150.9568 63.1956 0.0002 -145.8492 -150.9541 145.8505 0.0011 -2.8899 65.6109 -148.6367 -65.6108 2.8899 148.6424 145.7515 -145.7478 0.0046 -63.1972 -0.003 150.9599 -0.0024 63.1918 -145.8453 145.8459 -150.9599 0.003 -65.6082 2.8919 148.6406 -2.891 65.6091 -148.6422 145.7472 -145.7527 -0.004 65.6079 -2.8927 -148.646 2.8891 -65.6115 148.6352 -145.7492 145.7502 -0.0031 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate 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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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00932 0.00932 0.01186 0.01188 0.01221 0.01384 0.01385 0.01432 0.01433 0.01517 0.01655 0.01657 0.01956 0.01957 0.02009 0.02009 0.02154 0.02155 0.02221 0.02245 0.02247 0.02323 0.02324 0.02343 0.02347 0.02348 0.02512 0.02513 0.02722 0.02725 0.03089 0.03185 0.03188 0.03375 0.03376 0.03532 0.03609 0.03618 0.03687 0.03689 0.03966 0.06650 0.06752 0.06752 0.07048 0.07049 0.07062 0.07063 0.08687 0.08689 0.08836 0.09083 0.09327 0.09327 0.14416 0.14467 0.14468 0.14494 0.14495 0.14576 0.14664 0.14668 0.14793 0.14798 0.15017 0.16399 Angle between quadratic step and forces= 26.14 degrees. 1 2 0.00027907 0.00000018 0.00000035 0.00000029 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 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 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 3.37212 3.35927 3.37628 3.35944 3.37620 4.08316 3.37212 3.37219 3.37222 3.37216 4.08319 3.37627 3.37631 3.35976 3.35959 4.08277 3.38266 3.38271 3.35924 4.06828 3.27451 3.35932 3.38268 3.35928 4.06827 3.27426 3.35940 3.37627 4.08282 3.35938 3.35943 4.08294 3.38270 4.06831 3.27429 3.38274 4.06812 3.27432 4.06823 3.27444 4.08311 3.99850 1.88269 1.88267 2.14273 1.88824 2.10952 1.88497 2.12938 1.88820 2.10957 2.12935 1.88837 1.88829 2.12236 1.88834 2.12238 1.88827 2.12243 1.88827 2.12243 2.12238 1.88260 1.88262 2.14269 1.88493 1.88811 2.12941 1.88810 2.12936 2.10966 2.10968 1.88556 2.15668 1.83388 1.88487 2.11217 1.88561 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2.12276 1.88765 2.12276 2.12281 1.88339 1.88339 2.14207 1.88496 1.88902 2.12923 1.88901 2.12925 2.10913 2.10912 1.88534 2.15752 1.83292 1.88523 2.11188 1.88535 2.11187 2.15752 1.83292 2.14215 1.88519 1.88476 2.11205 2.15775 1.83272 1.88534 2.11186 2.15779 1.83270 2.14209 1.88335 1.88332 2.14212 1.88882 1.88496 2.12934 2.10914 1.88880 2.10918 2.12933 1.88497 1.88882 2.12932 1.88336 1.88335 2.14211 1.88885 2.12933 2.10913 2.10917 1.88533 2.15778 1.83269 1.88518 1.88476 2.11204 2.15776 1.83270 2.11187 2.14210 1.88516 2.15771 1.83269 1.88519 2.15770 1.83275 1.88501 2.11194 2.11195 2.14219 1.88517 2.15770 1.83270 1.88501 2.11195 1.88521 2.15769 1.83275 2.11194 2.14219 1.88896 1.88495 2.12932 1.88323 1.88331 2.14217 1.88882 2.10925 2.10907 2.12928 1.98003 1.98004 2.06764 1.98001 1.98007 2.06769 1.98007 2.06769 2.06774 2.06775 -1.11265 -0.00323 2.58361 0.00351 1.11293 -2.58341 2.58691 -2.58685 -0.00001 0.00185 -2.61751 1.07754 -1.10505 2.55876 -0.02937 2.59803 -0.02134 -2.60947 1.10452 -0.00014 -2.57237 -0.00017 -1.10484 2.60612 -2.60634 2.57218 -0.00004 -0.00225 2.61754 -1.07760 1.10477 -2.55862 0.02943 -2.59829 0.02150 2.60955 1.10474 -0.00001 -2.60616 -0.00001 -1.10476 2.57228 -2.57229 2.60615 -0.00000 -0.00342 1.11281 -2.58691 -1.11280 0.00342 2.58689 2.58347 -2.58349 -0.00001 0.00338 -1.11275 2.58689 1.11284 -0.00329 -2.58683 -2.58349 2.58357 0.00003 -1.11286 0.00329 2.58683 -0.00340 1.11275 -2.58689 2.58347 -2.58357 -0.00002 1.11264 -0.00352 -2.58692 0.00324 -1.11292 2.58687 -2.58361 2.58342 0.00002 -1.10497 -0.00029 2.60601 -0.00009 1.10459 -2.57229 2.57227 -2.60624 0.00006 0.00029 1.10497 -2.60600 -1.10460 0.00008 2.57229 2.60623 -2.57228 -0.00006 0.00202 -2.61749 1.07758 -1.10496 2.55872 -0.02940 2.59808 -0.02143 -2.60955 -0.00202 2.61749 -1.07757 1.10497 -2.55871 0.02941 -2.59806 0.02145 2.60957 0.00023 1.10267 -2.63594 -1.10219 0.00024 2.54482 2.63590 -2.54485 -0.00027 1.10217 -0.00025 -2.54483 -0.00026 -1.10268 2.63592 -2.63592 2.54485 0.00026 -0.00184 1.10507 -2.59803 2.61752 -2.55876 0.02133 -1.07754 0.02937 2.60947 0.05101 -1.14558 2.59430 1.14560 -0.05099 -2.59430 -2.54329 2.54330 -0.00000 -0.00223 1.10482 -2.59833 2.61763 -2.55850 0.02154 -1.07751 0.02954 2.60957 -1.10250 -0.00015 2.54483 -0.00015 1.10220 -2.63601 2.63603 -2.54480 0.00018 -1.10476 0.00226 2.59829 2.55864 -2.61753 -0.02150 -0.02941 1.07761 -2.60954 1.14545 -0.05106 -2.59450 0.05094 -1.14558 2.59417 -2.54341 2.54326 -0.00017 0.00203 -2.61754 1.07745 -1.10499 2.55862 -0.02957 2.59814 -0.02143 -2.60962 0.00019 -1.10451 2.60635 1.10482 0.00013 -2.57220 -2.60612 2.57237 0.00004 0.00226 -2.61760 1.07754 -1.10481 2.55852 -0.02953 2.59833 -0.02153 -2.60958 1.10501 -2.55861 0.02959 -0.00202 2.61755 -1.07744 -2.59814 0.02143 2.60963 0.00014 -1.10220 2.63600 1.10250 0.00016 -2.54483 -2.63603 2.54481 -0.00017 -0.05094 1.14557 -2.59418 -1.14546 0.05106 2.59449 2.54340 -2.54327 0.00016 -1.10230 -0.00001 2.63591 -0.00001 1.10229 -2.54498 2.54498 -2.63591 0.00000 -1.14551 0.05100 2.59442 -0.05110 1.14542 -2.59434 2.54333 -2.54334 0.00008 1.14550 -0.05101 -2.59442 0.05107 -1.14544 2.59433 -2.54334 2.54334 -0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000090 0.000024 0.002161 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.936002e-06 def2TZVPP (5D, 7F) 1140 A 972 A 972 1920 1140 181 181 7162.8714345909 24 24 24 1.00e+00 60 F 0.000000 1.784449 0.000000 2.890874 1.784450 0.000000 1.777649 2.879424 3.396158 0.000000 2.886949 2.879398 2.887059 1.790026 0.000000 2.890823 1.784484 1.786645 2.887037 1.777673 0.000000 1.786652 1.784500 1.786666 2.887017 3.395946 2.890838 0.000000 1.777737 2.879476 2.887150 1.790052 2.896253 3.396043 1.777706 0.000000 2.887090 2.879546 1.777909 2.896418 2.896299 2.887090 1.777734 1.790049 0.000000 3.396070 2.879489 1.777816 2.896445 1.790039 1.777717 2.887026 2.896368 1.790068 0.000000 1.786605 1.784473 2.890868 1.777635 1.777653 1.786643 2.890836 2.887014 3.396084 2.887058 0.000000 2.160715 3.467966 4.872195 3.430728 4.855693 4.872163 3.457282 3.430851 4.855830 5.556672 3.457216 0.000000 4.871970 3.467742 2.160510 5.556557 4.855669 3.457113 3.457088 4.855713 3.430899 3.430840 4.871991 6.596254 0.000000 3.467989 4.871991 5.547860 2.152843 3.436651 4.859591 4.859563 3.436620 4.839543 4.839594 3.467983 4.077198 7.707711 0.000000 4.859474 4.871887 4.859558 3.436611 2.152838 3.467877 5.547647 4.839446 4.839470 3.436583 3.467880 6.562459 6.562461 4.008719 0.000000 4.871971 3.467813 3.457046 4.855599 3.430685 2.160536 4.872007 5.556466 4.855674 3.430681 3.457081 6.596298 4.076656 6.562428 4.077056 0.000000 3.457122 3.467863 3.457131 4.855632 5.556435 4.872058 2.160601 3.430736 3.430769 4.855676 4.872037 4.076791 4.076645 6.562435 7.707586 6.596234 0.000000 3.468044 4.872018 4.859688 3.436670 4.839463 5.547761 3.467992 2.152857 3.436608 4.839552 4.859574 4.077317 6.562535 4.008690 6.486163 7.707633 4.077205 0.000000 4.859537 4.872018 3.468134 4.839504 4.839414 4.859579 3.467957 3.436548 2.152758 3.436613 5.547701 6.562537 4.077559 6.486093 6.486092 6.562477 4.077256 4.008545 0.000000 5.547742 4.872034 3.468102 4.839572 3.436627 3.468018 4.859557 4.839492 3.436613 2.152814 4.859572 7.707792 4.077526 6.486190 4.008626 4.077257 6.562500 6.486148 4.008686 0.000000 3.457194 3.467981 4.872169 3.430679 3.430767 3.457239 4.872171 4.855721 5.556660 4.855769 2.160689 4.076798 6.596279 4.077152 4.077082 4.076756 6.596366 6.562529 7.707724 6.562542 0.000000 2.786529 3.270762 2.786673 1.732794 1.732666 2.786539 2.786498 1.732677 1.732695 1.732759 2.786516 4.766573 4.766597 3.416409 3.416356 4.766438 4.766464 3.416372 3.416298 3.416367 4.766523 0.000000 3.448764 2.160732 3.448783 4.849788 4.849825 3.448862 3.448874 4.849883 4.849989 4.849928 3.448806 4.086289 4.086137 6.591022 6.590965 4.086319 4.086324 6.591093 6.591187 6.591200 4.086376 5.431493 0.000000 4.703794 5.386677 4.703965 3.313430 3.313313 4.703770 4.703798 3.313379 3.313383 3.313407 4.703732 6.405912 6.406072 3.906953 3.906918 6.405758 6.405891 3.907027 3.906972 3.906940 6.405772 2.115915 7.547408 0.000000 CB11I12(1-) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1653.7853399999997 AuxInfo=1/0/N:22,4,5,8,10,9,11,1,6,7,3,2,24,14,15,18,20,19,21,12,16,17,13,23/E:(2,3,4,5,6)(7,8,9,10,11)(14,15,16,17,18)(19,20,21,22,23)/CRV:1.6,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:24nB6B6B6B6B6B6B6B6B6B6B6IIIIIIIIIIC6II/rB:s1;s2;s1;s4;s2s3s5;s1s2s3;s1s4s7;s3s7s8;s3s5s6s9;s1s2s4s5s6;s1;s3;s4;s5;s6;s7;s8;s9;s10;s11;s4s5s8s9s10;s2;s22;/rC:-.8985,-1.2261,-.7821;0,-.0009,-1.7179;.0065,1.5195,-.7837;-.0065,-1.5223,.7268;1.4461,-.4762,.7262;1.4474,.4631,-.783;-1.4434,.4754,-.7829;-1.4501,-.4639,.7263;-.8898,1.2362,.7254;.9003,1.2286,.7253;.8881,-1.2337,-.782;-2.0503,-2.7979,-1.7157;.0147,3.4668,-1.7194;-.0145,-3.409,1.7636;3.2386,-1.0665,1.7622;3.3026,1.0567,-1.7178;-3.2936,1.0847,-1.7177;-3.2475,-1.0389,1.7624;-1.9926,2.7681,1.7604;2.0161,2.7512,1.7604;2.0265,-2.8152,-1.7156;0,.0009,1.5529;0,-.0022,-3.8786;.0001,.002,3.6688; 0.0332191 0.0332190 0.0331108 2 -3886.01390468 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 1.91D-13 1.33D-09 XBig12= 7.04D+02 6.15D+00. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 1.91D-13 1.33D-09 XBig12= 1.26D+02 1.39D+00. 72 vectors produced by pass 2 Test12= 1.91D-13 1.33D-09 XBig12= 4.23D+00 1.83D-01. 72 vectors produced by pass 3 Test12= 1.91D-13 1.33D-09 XBig12= 1.77D-01 5.72D-02. 72 vectors produced by pass 4 Test12= 1.91D-13 1.33D-09 XBig12= 6.84D-03 1.45D-02. 72 vectors produced by pass 5 Test12= 1.91D-13 1.33D-09 XBig12= 6.33D-05 9.73D-04. 72 vectors produced by pass 6 Test12= 1.91D-13 1.33D-09 XBig12= 2.56D-07 4.74D-05. 69 vectors produced by pass 7 Test12= 1.91D-13 1.33D-09 XBig12= 1.14D-09 2.89D-06. 8 vectors produced by pass 8 Test12= 1.91D-13 1.33D-09 XBig12= 4.75D-12 2.38D-07. 3 vectors produced by pass 9 Test12= 1.91D-13 1.33D-09 XBig12= 4.38D-14 1.21D-08. 3 vectors produced by pass 10 Test12= 1.91D-13 1.33D-09 XBig12= 2.91D-12 1.62D-07. 3 vectors produced by pass 11 Test12= 1.91D-13 1.33D-09 XBig12= 1.67D-13 2.67D-08. 3 vectors produced by pass 12 Test12= 1.91D-13 1.33D-09 XBig12= 9.24D-13 1.20D-07. 3 vectors produced by pass 13 Test12= 1.91D-13 1.33D-09 XBig12= 6.22D-13 5.05D-08. 3 vectors produced by pass 14 Test12= 1.91D-13 1.33D-09 XBig12= 4.16D-13 4.12D-08. 3 vectors produced by pass 15 Test12= 1.91D-13 1.33D-09 XBig12= 2.35D-13 3.17D-08. 3 vectors produced by pass 16 Test12= 1.91D-13 1.33D-09 XBig12= 3.66D-13 3.63D-08. 3 vectors produced by pass 17 Test12= 1.91D-13 1.33D-09 XBig12= 2.31D-13 3.38D-08. 3 vectors produced by pass 18 Test12= 1.91D-13 1.33D-09 XBig12= 9.14D-14 2.74D-08. 3 vectors produced by pass 19 Test12= 1.91D-13 1.33D-09 XBig12= 1.13D-13 2.11D-08. 3 vectors produced by pass 20 Test12= 1.91D-13 1.33D-09 XBig12= 1.91D-13 2.96D-08. 3 vectors produced by pass 21 Test12= 1.91D-13 1.33D-09 XBig12= 1.80D-13 1.93D-08. 3 vectors produced by pass 22 Test12= 1.91D-13 1.33D-09 XBig12= 2.59D-13 3.05D-08. 3 vectors produced by pass 23 Test12= 1.91D-13 1.33D-09 XBig12= 1.14D-13 1.66D-08. 3 vectors produced by pass 24 Test12= 1.91D-13 1.33D-09 XBig12= 3.25D-13 4.08D-08. 3 vectors produced by pass 25 Test12= 1.91D-13 1.33D-09 XBig12= 2.15D-13 2.42D-08. 3 vectors produced by pass 26 Test12= 1.91D-13 1.33D-09 XBig12= 2.71D-13 2.73D-08. 3 vectors produced by pass 27 Test12= 1.91D-13 1.33D-09 XBig12= 1.92D-13 2.24D-08. 3 vectors produced by pass 28 Test12= 1.91D-13 1.33D-09 XBig12= 2.24D-13 3.89D-08. 3 vectors produced by pass 29 Test12= 1.91D-13 1.33D-09 XBig12= 7.92D-14 1.78D-08. 3 vectors produced by pass 30 Test12= 1.91D-13 1.33D-09 XBig12= 2.95D-13 4.17D-08. 3 vectors produced by pass 31 Test12= 1.91D-13 1.33D-09 XBig12= 1.19D-13 1.92D-08. 3 vectors produced by pass 32 Test12= 1.91D-13 1.33D-09 XBig12= 1.19D-13 1.61D-08. 3 vectors produced by pass 33 Test12= 1.91D-13 1.33D-09 XBig12= 2.54D-13 2.60D-08. 3 vectors produced by pass 34 Test12= 1.91D-13 1.33D-09 XBig12= 7.64D-14 1.54D-08. 3 vectors produced by pass 35 Test12= 1.91D-13 1.33D-09 XBig12= 9.01D-14 1.95D-08. 3 vectors produced by pass 36 Test12= 1.91D-13 1.33D-09 XBig12= 4.33D-14 1.20D-08. 3 vectors produced by pass 37 Test12= 1.91D-13 1.33D-09 XBig12= 1.56D-13 2.43D-08. 3 vectors produced by pass 38 Test12= 1.91D-13 1.33D-09 XBig12= 2.65D-14 8.70D-09. 3 vectors produced by pass 39 Test12= 1.91D-13 1.33D-09 XBig12= 1.45D-13 2.31D-08. 3 vectors produced by pass 40 Test12= 1.91D-13 1.33D-09 XBig12= 7.47D-14 1.47D-08. 3 vectors produced by pass 41 Test12= 1.91D-13 1.33D-09 XBig12= 1.49D-13 2.40D-08. 3 vectors produced by pass 42 Test12= 1.91D-13 1.33D-09 XBig12= 3.60D-14 8.69D-09. 3 vectors produced by pass 43 Test12= 1.91D-13 1.33D-09 XBig12= 2.34D-13 2.80D-08. 3 vectors produced by pass 44 Test12= 1.91D-13 1.33D-09 XBig12= 2.46D-14 9.23D-09. 3 vectors produced by pass 45 Test12= 1.91D-13 1.33D-09 XBig12= 1.63D-13 2.86D-08. 3 vectors produced by pass 46 Test12= 1.91D-13 1.33D-09 XBig12= 2.02D-14 7.72D-09. 3 vectors produced by pass 47 Test12= 1.91D-13 1.33D-09 XBig12= 4.45D-14 1.36D-08. 3 vectors produced by pass 48 Test12= 1.91D-13 1.33D-09 XBig12= 2.22D-14 1.28D-08. 3 vectors produced by pass 49 Test12= 1.91D-13 1.33D-09 XBig12= 7.05D-14 1.61D-08. 3 vectors produced by pass 50 Test12= 1.91D-13 1.33D-09 XBig12= 2.59D-14 8.16D-09. 3 vectors produced by pass 51 Test12= 1.91D-13 1.33D-09 XBig12= 1.10D-13 1.77D-08. 2 vectors produced by pass 52 Test12= 1.91D-13 1.33D-09 XBig12= 9.66D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 712 with 75 vectors. Isotropic polarizability for W= 0.000000 514.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT531276.600S Thu Nov 3 16:02:31 2022 -10.22252 -6.78095 -6.74824 -6.74824 -6.74824 -6.74823 -6.74823 -6.73756 -6.73755 -6.73755 -6.73755 -6.73755 -6.73650 -6.73635 -6.73634 -6.73609 -6.73608 -6.73450 -6.71338 -6.71320 -6.71320 -6.71294 -6.71293 -6.71034 -4.80736 -4.79263 -4.79263 -4.77103 -4.77103 -4.77102 -4.77102 -4.77101 -4.76191 -4.76190 -4.76190 -4.76190 -4.76189 -4.76169 -4.76169 -4.76168 -4.76168 -4.76168 -4.76022 -4.76022 -4.76021 -4.76021 -4.76021 -4.75709 -4.75117 -4.75116 -4.75116 -4.75116 -4.75116 -4.75116 -4.75115 -4.75115 -4.75115 -4.75115 -4.74814 -4.74814 -1.85519 -1.85045 -1.85045 -1.83782 -1.83782 -1.81964 -1.81964 -1.81964 -1.81963 -1.81963 -1.81642 -1.81642 -1.81641 -1.81641 -1.81640 -1.81623 -1.81622 -1.81621 -1.81621 -1.81620 -1.80882 -1.80881 -1.80881 -1.80881 -1.80880 -1.80829 -1.80829 -1.80829 -1.80828 -1.80828 -1.80828 -1.80827 -1.80827 -1.80827 -1.80827 -1.80569 -1.80557 -1.80556 -1.80556 -1.80556 -1.80556 -1.80556 -1.80556 -1.80555 -1.80555 -1.80554 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117.99138 117.99139 117.99660 117.99661 117.99813 118.00316 118.00316 118.01047 118.01197 118.01198 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B B B B B B B B B B B I I I I I I I I I I C I I -0.076658 -0.050579 -0.076551 -0.049399 -0.049631 -0.077050 -0.077142 -0.049549 -0.049515 -0.049458 -0.076672 -0.065662 -0.065534 -0.016459 -0.016447 -0.065516 -0.065544 -0.016444 -0.016444 -0.016468 -0.065636 0.054407 -0.072318 0.110270 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 B B B B B B B B B B B I I I I I I I I I I C I I -0.076658 -0.050579 -0.076551 -0.049399 -0.049631 -0.077050 -0.077142 -0.049549 -0.049515 -0.049458 -0.076672 -0.065662 -0.065534 -0.016459 -0.016447 -0.065516 -0.065544 -0.016444 -0.016444 -0.016468 -0.065636 0.054407 -0.072318 0.110270 -1.00000 516.219 0.002 516.240 0.001 -0.002 512.329 968.469 0.002 968.477 0.000 0.003 971.037 -1.1405 -0.5126 0.0002 0.0003 0.0004 1.9059 54.5081 55.1299 55.1463 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 54.5081 55.1299 55.1463 56.1743 56.1865 63.9993 64.0189 65.1564 65.2006 71.7136 71.7281 71.7598 71.7676 72.1511 77.3574 77.3641 81.4046 81.4120 87.9943 90.3161 90.3406 142.6300 142.6328 145.2688 145.2700 146.5835 148.6980 152.6354 152.6419 159.3988 360.8591 370.6942 370.9947 385.3529 385.3729 393.8664 479.2473 479.3804 547.4019 547.5313 563.2077 633.2416 633.4281 638.4339 638.6890 662.8601 683.7178 683.7942 702.0308 702.1237 732.0252 732.0728 763.9913 764.0817 835.4554 835.5398 854.6627 884.2903 884.4785 894.9917 895.7766 900.0132 922.0832 937.3168 942.6998 942.8252 125.7668 124.9133 124.9169 125.5494 125.5476 126.4469 126.4481 126.4071 126.4101 126.3410 126.3933 126.7583 126.7234 123.9474 126.8760 126.8768 99.1709 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