Gaussian 16 GINC-PAUL22 MR11XIBY Title AS64L-G16RevC.01 24-Mar-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 39 39 184 185 1246 (5D, 7F) def2TZVPP 111 111 C1[X(C9H9B11I10)] C1[X(C9H9B11I10)] UM062X def2TZVPP FOpt # opt=maxstep=4 freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 1496.0620000000001 -1 2 AuxInfo=1/0/N:20,22,34,30,32,28,29,27;38,2,4,9,25,8,7,5,10,3,1,6,13,18,26,17,16,14,19,12,11,15/E:(4,5)(6,7);(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:39nB6B5B6B6B6B6B6B6B6B6IIIIIIIIIC3HC3HHB6IC3C3C3C3HC3HC3HHHC6H/rB:s1;s2;;s2s3s4;s1s2s3;s1s6;s3s6s7;s3s4s5s8;s1s2s4s5;s1;s3;s4;s5;s6;s7;s8;s9;s10;;s20;s20;s22;s20;s1s4s7s10;s25;s22;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s4s7s8s9s25;s38;/rC:.4046,1.5679,.0289;1.1231,.245,.9046;-.093,-.8457,1.5006;-.0842,-.8988,-1.3813;.8742,-1.2644,.0748;-.3849,.9031,1.472;-1.3561,1.284,.0269;-1.6663,-.2193,.9446;-.8818,-1.5684,.0742;1.1868,.2284,-.8335;1.2331,3.5836,.0096;.155,-1.9152,3.381;.1165,-2.0507,-3.2036;2.3118,-2.9018,.1192;-.5496,2.0562,3.3132;-2.7815,2.9141,.0005;-3.4809,-.5044,2.0913;-1.6993,-3.5734,.1099;3.0545,.5185,-1.908;3.3736,1.6992,2.6603;2.65,2.4671,2.899;4.3414,1.9188,1.7766;4.4156,2.897,1.3121;3.2454,.7419,3.1522;-.3774,.8633,-1.41;-.5527,1.9572,-3.2705;5.3199,.9199,1.325;5.0451,-.4477,1.3819;6.5352,1.3296,.7751;5.9664,-1.3738,.9233;4.0794,-.7863,1.7361;7.4637,.4035,.3236;6.7436,2.3901,.6953;7.1835,-.9545,.3995;5.7106,-2.4252,.9437;8.3998,.7423,-.103;7.8963,-1.6799,.0284;-1.6536,-.246,-.8393;-2.5494,-.4043,-1.4027; /software/all/Gaussian/g16.C02/bin/g16 /home/sc.uni-leipzig.de/hk42dyvu/Software/linux64load_C01_GeForce/l1.exe "/work/mr11xiby-G16-12891370/Gau-3112156.inp" -scrdir="/work/mr11xiby-G16-12891370/" Mem=212GB CPU=0-109 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/HCB11I10_Styrol_rad_PRC_M06.chk # opt=maxstep=4 freq=noraman m062x/def2tzvpp pop=npa empiricaldispersi 1/8=4,18=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=-55,124=31/1,2,3 4/13=-1/1 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 1/8=4,18=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=-55,124=31/1,2,3 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 1/8=4,18=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 Add virtual bond connecting atoms C20 and B2 Dist= 6.05D+00. Add virtual bond connecting atoms H21 and I15 Dist= 6.15D+00. Add virtual bond connecting atoms H24 and B2 Dist= 5.92D+00. Add virtual bond connecting atoms H31 and B2 Dist= 6.12D+00. Add virtual bond connecting atoms H31 and I14 Dist= 6.04D+00. 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 14 15 20 20 20 22 22 25 25 27 27 28 28 29 29 30 30 32 32 34 38 2 6 7 10 11 25 3 5 6 10 20 24 31 5 6 8 9 12 5 9 10 13 25 38 9 10 14 7 8 15 8 16 25 38 9 17 38 18 38 19 25 31 21 21 22 24 23 27 26 38 28 29 30 31 32 33 34 35 34 36 37 39 1.7416 1.7742 1.7834 1.7749 2.1794 1.7827 1.7389 1.7404 1.7404 1.7394 3.2034 3.1309 3.2395 1.773 1.7732 1.7823 1.7829 2.1775 1.7811 1.7896 1.785 2.1651 1.7866 1.784 1.782 1.7751 2.1795 1.7823 1.7831 2.1788 1.7883 2.1655 1.7888 1.7831 1.787 2.1654 1.7842 2.1655 1.783 2.1741 1.7839 3.196 3.2524 1.0817 1.3289 1.0839 1.0854 1.4694 2.1653 1.7846 1.3961 1.3955 1.3845 1.0829 1.3869 1.0837 1.3898 1.0823 1.3886 1.0831 1.0826 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 2 2 2 6 6 6 7 7 10 11 1 1 1 1 1 3 3 3 3 5 5 5 5 6 6 6 6 10 10 10 20 24 2 2 2 5 5 5 6 6 8 9 5 5 5 9 9 9 10 10 13 13 2 2 2 3 3 3 4 9 9 10 1 1 1 2 2 2 3 3 7 8 1 1 1 6 6 6 8 8 16 16 3 3 3 6 6 6 7 7 9 17 3 3 3 4 4 5 5 5 8 18 1 1 1 2 2 2 4 5 5 19 5 6 2 2 21 21 22 15 20 20 23 1 1 1 4 4 7 7 10 10 26 22 22 28 27 27 30 27 27 32 28 28 34 2 2 14 29 29 34 30 30 32 4 4 4 7 7 8 8 9 9 25 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 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 14 15 20 20 20 20 20 21 22 22 22 25 25 25 25 25 25 25 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 38 38 38 38 38 38 38 38 38 38 7 11 25 10 11 25 10 11 11 25 3 5 20 24 31 10 20 24 31 6 20 24 31 10 20 24 31 20 24 31 31 31 8 9 12 6 8 12 9 12 12 12 13 25 38 10 13 25 13 38 25 38 4 9 14 4 10 14 14 10 14 14 3 8 15 7 8 15 7 15 15 15 8 16 38 16 25 38 16 25 25 38 7 17 38 9 17 38 9 17 17 38 4 18 38 8 18 8 18 38 18 38 4 5 19 4 19 25 19 19 25 25 31 21 21 22 22 24 24 20 23 27 27 4 26 38 7 26 10 26 26 38 38 28 29 29 30 31 31 32 33 33 34 35 35 14 28 28 34 36 36 32 37 37 7 8 39 9 39 25 39 25 39 39 106.674 123.3745 106.6549 107.9701 121.5302 108.2537 108.328 121.504 121.7467 121.6763 111.1149 111.0993 102.7451 121.3371 138.3625 111.2286 126.0315 109.1229 110.5216 111.0639 139.0723 125.233 88.672 111.169 104.9758 107.057 145.834 121.7545 133.9495 102.7085 50.4128 41.209 106.8546 106.8255 121.6283 108.0409 108.2801 121.0882 108.3015 121.1374 122.8571 122.831 121.9384 107.6896 107.4642 107.7003 121.7882 107.9979 121.8839 107.5829 121.7615 122.1338 106.7848 106.8021 123.1969 108.3868 107.9996 121.3901 121.7218 108.4737 121.4538 121.7355 108.0261 108.3646 121.5112 106.7791 106.7547 122.7594 108.2745 121.386 122.0624 121.9187 107.7282 122.004 107.5665 121.9697 107.6306 107.5423 121.6587 108.0266 121.8258 122.0133 107.6034 121.8864 107.4775 107.6831 121.9019 107.4576 107.9715 121.8553 121.7633 122.2404 107.5679 121.9456 107.5029 108.0176 121.8717 107.6753 122.0006 107.4668 121.6858 122.122 108.1703 107.9626 121.2026 106.6535 121.6051 106.7009 122.9784 121.092 108.0726 123.0964 82.9821 83.3884 88.4665 102.838 121.1102 116.5952 122.264 126.6215 118.8969 125.244 115.826 107.7502 121.9626 107.531 107.9863 121.6917 107.6921 121.8109 121.9031 107.6053 122.0615 121.4879 120.0952 118.368 120.712 119.6791 119.5179 121.0112 118.9315 120.0547 120.3887 119.0925 120.4787 64.923 129.0724 122.3199 120.0121 119.8599 120.1201 119.4909 120.2436 120.244 108.3502 108.3894 121.4923 108.3761 121.4912 108.3917 121.5117 108.3795 121.4955 121.4865 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 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 7 7 7 7 7 11 11 11 11 11 25 25 25 25 25 10 10 10 11 11 11 25 25 25 2 2 2 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 1 1 1 10 10 10 20 20 20 24 24 24 31 31 31 1 1 1 6 6 6 20 20 20 24 24 24 31 31 31 5 5 5 10 10 10 20 20 20 24 24 24 31 31 31 3 3 3 6 6 6 20 20 20 24 24 24 31 31 31 1 1 3 3 5 5 6 6 10 10 31 31 1 1 3 3 5 5 6 6 10 10 20 20 24 24 6 6 6 8 8 8 12 12 12 5 5 5 9 9 9 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 6 6 6 12 12 12 13 13 13 25 25 25 38 38 38 10 10 10 13 13 13 25 25 25 9 9 9 13 13 13 38 38 38 5 5 5 9 9 9 13 13 13 5 5 5 10 10 10 13 13 13 2 2 2 10 10 10 14 14 14 3 3 3 9 9 9 14 14 14 2 3 4 9 10 2 2 2 3 3 3 15 15 15 1 1 1 2 2 2 15 15 15 1 2 3 7 8 1 1 1 16 16 16 25 25 25 6 6 6 8 8 8 16 16 16 1 1 1 6 6 6 16 16 16 6 6 6 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 18 18 18 2 2 2 5 5 5 19 19 19 5 5 6 2 22 24 2 2 21 21 24 24 20 20 23 23 1 1 1 10 10 10 26 26 26 22 22 29 29 22 22 28 28 27 27 31 31 27 27 30 30 27 27 33 33 28 28 35 35 29 29 36 36 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 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 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 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 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 6 6 6 6 6 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 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 10 10 10 10 10 10 10 10 10 14 14 15 20 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 25 25 25 25 25 25 25 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 8 8 8 8 8 8 8 8 8 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 9 9 9 9 9 9 9 9 9 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 25 25 25 25 25 25 25 25 25 31 31 21 21 21 21 22 22 22 22 22 22 27 27 27 27 38 38 38 38 38 38 38 38 38 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 34 34 34 34 3 5 20 24 31 3 5 20 24 31 3 5 20 24 31 3 8 15 3 8 15 3 8 15 8 16 38 8 16 38 8 16 38 4 5 19 4 5 19 4 5 19 4 26 38 4 26 38 4 26 38 8 9 12 8 9 12 8 9 12 8 9 12 8 9 12 4 9 14 4 9 14 4 9 14 4 9 14 4 9 14 7 8 15 7 8 15 7 8 15 7 8 15 7 8 15 4 19 25 4 19 25 4 19 25 4 19 25 4 19 25 21 22 21 22 21 22 21 22 21 22 21 22 14 28 14 28 14 28 14 28 14 28 14 28 14 28 4 10 14 4 10 14 4 10 14 1 7 15 1 7 15 1 7 15 7 17 38 7 17 38 7 17 38 4 18 38 4 18 38 4 18 38 2 3 14 2 3 14 2 3 14 3 8 18 3 8 18 3 8 18 1 2 19 1 2 19 1 2 19 1 7 26 1 7 26 1 7 26 7 8 39 7 8 39 7 8 39 8 18 38 8 18 38 8 18 38 1 19 25 1 19 25 1 19 25 31 31 31 31 31 16 25 38 16 25 38 16 25 38 9 17 38 9 17 38 9 17 38 21 21 21 21 21 3 9 17 3 9 17 3 9 17 4 10 26 4 10 26 4 10 26 4 9 39 4 9 39 4 9 39 4 5 18 4 5 18 4 5 18 4 25 39 4 25 39 4 25 39 7 25 39 7 25 39 7 25 39 7 26 38 7 26 38 7 26 38 2 28 20 15 15 15 23 27 23 27 23 27 28 29 28 29 8 9 39 8 9 39 8 9 39 30 31 30 31 32 33 32 33 34 35 34 35 2 14 2 14 34 36 34 36 32 37 32 37 30 37 30 37 -1.6008 64.6177 -138.8101 -131.8629 177.9858 146.6677 -147.1139 9.4584 16.4055 -33.7458 -64.747 1.4714 158.0437 164.9908 114.8396 -0.0778 -63.7564 147.266 -148.0674 148.254 -0.7235 63.604 -0.0746 -149.0522 0.9813 149.1471 -62.2526 63.4338 -148.4005 0.1998 -148.0119 0.1538 148.7541 63.723 0.2226 -145.984 0.0918 -63.4086 150.3848 -148.371 148.1287 1.922 -0.898 -149.1003 62.3308 -63.3865 148.4112 -0.1578 148.3404 0.1381 -148.4309 1.5717 64.7296 -146.8994 -64.7193 -1.5614 146.8097 126.5543 -170.2878 -21.9167 137.954 -158.8881 -10.5171 -178.135 -114.9771 33.3939 -1.4491 -64.7374 147.1633 64.7478 1.4594 -146.6398 -145.1529 151.5587 3.4595 -164.1926 132.519 -15.5802 -143.8537 152.8579 4.7587 -64.621 -1.4405 146.8037 1.6813 64.8617 -146.894 135.1372 -161.6824 -13.4381 155.4875 -141.3321 6.9122 173.8302 -122.9893 25.2549 1.5657 -146.7722 64.5787 -64.7072 146.9549 -1.6942 170.8506 22.5127 -126.1365 151.1764 2.8385 -145.8107 119.8032 -28.5347 -177.1839 44.2619 -77.3405 -84.1444 154.2532 -170.2254 68.1722 -19.0117 -140.6141 108.2305 -13.3719 -171.9108 66.4868 -124.0521 -11.6923 55.5361 167.8959 -2.996 109.3638 124.3048 -123.3354 -63.1983 49.1615 175.8996 -71.7406 151.4773 -96.1629 -63.5522 0.2346 148.029 0.1608 63.9476 -148.258 150.2023 -146.0109 1.7835 -0.0969 63.6046 -147.4898 -63.7616 -0.06 148.8455 146.1287 -150.1697 -1.2641 -0.9016 -149.0584 62.2289 -63.5138 148.3293 -0.3833 147.0895 -1.0674 -149.7801 0.9178 149.1425 -62.2427 63.524 -148.2513 0.3634 -146.9819 1.2428 149.8576 149.0361 -148.4357 -0.1425 0.8363 63.3645 -148.3423 -62.4033 0.1249 148.4182 0.0115 63.2583 -148.2417 148.2318 -148.5214 -0.0214 -63.286 -0.0392 148.4608 -63.4889 -0.9352 146.8618 148.3277 -149.1186 -1.3216 -0.3476 62.2061 -149.9969 0.0391 -63.2501 148.3454 63.2789 -0.0103 -148.4148 -148.2287 148.4821 0.0776 63.4065 -0.3634 -148.5321 0.4723 -63.2976 148.5337 -148.1077 148.1224 -0.0463 -0.8849 -149.0095 62.3479 -63.4081 148.4674 -0.1752 147.892 -0.2326 -148.8752 -0.2826 145.9688 -63.8577 63.4627 -150.286 -0.1125 -147.9429 -1.6916 148.4819 -4.8589 -76.4974 139.2527 -148.4867 66.9198 -149.2602 -0.982 62.2368 148.2362 -63.4856 -0.2669 -0.4159 147.8623 -148.919 63.4402 -148.4262 0.2777 0.8375 148.9711 -62.325 -147.7341 0.3995 149.1034 -51.3885 20.2212 91.6657 -123.6911 163.7991 -0.051 -63.332 148.1179 -148.3495 148.3696 -0.1806 63.2009 -0.08 -148.6302 63.3363 -0.0235 -148.3046 0.0558 -63.304 148.4149 -148.3303 148.31 0.0289 -0.4161 63.41 -148.4779 -63.3329 0.4932 148.6053 148.1807 -147.9932 0.1189 -63.1543 0.0293 148.2752 0.0737 63.2573 -148.4968 148.6587 -148.1577 0.0882 0.4615 -63.2236 148.6228 63.3093 -0.3759 -148.5294 -148.1161 148.1988 0.0452 -0.5296 63.2532 -148.6401 -63.3861 0.3967 148.5035 148.0178 -148.1995 -0.0927 1.02 149.2656 -62.1348 63.511 -148.2434 0.3562 -147.047 1.1986 149.7982 2.4095 -119.4221 -46.9659 34.3087 138.3994 -39.6312 97.7556 -80.0583 1.7013 -176.1125 179.6188 1.8049 24.5036 -158.0816 -153.3702 24.0447 0.3307 -63.3959 148.4938 63.2604 -0.4662 -148.5764 -148.2005 148.0729 -0.0373 178.4928 1.9782 1.0347 -175.48 -178.9867 0.4344 -1.492 177.9291 0.095 -177.6124 176.6153 -1.0921 47.6097 130.0028 -128.9469 -46.5538 0.8163 179.7998 -178.5983 0.3852 -0.7943 -179.1173 176.8811 -1.442 0.3424 178.6654 -178.6384 -0.3154 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 1445 A 1246 A 2263 1445 7127.7322310173 39 1.00e+00 60 F Berny optimization. local minimum Step number 109 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00046 0.00122 0.00226 0.00243 0.00430 0.00586 0.01127 0.01325 0.01531 0.01698 0.01931 0.02065 0.02141 0.02206 0.02230 0.02252 0.02259 0.02286 0.02360 0.02430 0.02526 0.02726 0.02904 0.02975 0.03022 0.03137 0.03207 0.03280 0.03318 0.03422 0.03497 0.03606 0.03696 0.03762 0.03909 0.03961 0.04044 0.04069 0.04136 0.04273 0.04456 0.04469 0.04510 0.04555 0.04726 0.04796 0.04844 0.04939 0.05034 0.05396 0.05754 0.06073 0.06623 0.06871 0.07712 0.08566 0.08978 0.09485 0.09743 0.10066 0.10141 0.10321 0.10457 0.10869 0.11365 0.11631 0.11675 0.11749 0.11862 0.11993 0.12019 0.12121 0.12166 0.12532 0.13222 0.13681 0.13772 0.14121 0.14218 0.14298 0.14552 0.14790 0.14868 0.15726 0.15919 0.15986 0.16004 0.16054 0.16241 0.16823 0.19099 0.21871 0.22045 0.24303 0.29681 0.32486 0.33925 0.34332 0.35474 0.35624 0.35662 0.35697 0.35801 0.37274 0.39232 0.42830 0.44592 0.46774 0.47015 0.48381 0.60401 -1.34746292e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 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 3.28630 3.36641 3.36299 3.36788 4.08230 3.36383 3.28670 3.28743 3.29388 3.29154 6.76874 7.58725 6.59200 3.36944 3.36625 3.36363 3.36519 4.07996 3.36183 3.37910 3.36276 4.05577 3.37666 3.22415 3.36130 3.36901 4.08236 3.36184 3.36202 4.08446 3.37885 4.05599 3.37735 3.22407 3.37678 4.05625 3.22441 4.05583 3.22522 4.06959 3.36210 6.34304 6.20895 2.04271 2.51114 2.04644 2.05411 2.78180 4.05508 3.22617 2.63882 2.63539 2.61631 2.04648 2.62124 2.04662 2.62590 2.04490 2.62197 2.04502 2.04489 2.04253 1.85355 2.16638 1.85277 1.88815 2.12358 1.88851 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0.00057 -2.60203 -0.01492 2.57456 0.03477 -1.22785 2.55063 -2.47985 1.29949 -2.66787 -0.02054 1.04212 2.53090 -1.10495 -0.04230 -0.04569 2.60164 -2.61888 1.10422 -2.53183 0.04191 0.02009 2.66722 -1.04223 -2.61061 0.03651 2.61025 -1.64528 -0.37643 0.89714 -2.89110 2.14903 0.00057 -1.10421 2.67856 -2.67818 2.50023 -0.00018 1.10507 0.00030 -2.50012 1.10451 -0.00007 -2.67666 0.00040 -1.10418 2.50241 -2.50016 2.67844 0.00185 -0.08157 1.16116 -2.60197 -1.16473 0.07800 2.59806 2.51901 -2.52145 -0.00138 -1.10468 -0.00082 2.67868 -0.00088 1.10297 -2.50071 2.50026 -2.67907 0.00043 0.08062 -1.16131 2.60113 1.16362 -0.07831 -2.59905 -2.51974 2.52152 0.00077 -0.07922 1.16268 -2.59921 -1.16309 0.07882 2.60011 2.52061 -2.52067 0.00062 0.02067 2.66679 -1.04091 1.10506 -2.53199 0.04349 -2.58594 0.06019 2.63567 -0.01634 -1.30071 0.53289 -0.34954 0.77014 -2.34916 1.54662 -1.58960 0.03370 -3.10252 -3.13125 0.01572 0.43579 -2.71906 -2.70059 0.42774 0.08005 -1.16185 2.60026 1.16338 -0.07852 -2.59960 -2.51967 2.52161 0.00053 -3.11579 0.06886 0.03889 -3.05964 3.10894 -0.03528 -0.04549 3.09348 -0.00553 -3.11303 3.09282 -0.01468 0.97212 1.96307 -2.12679 -1.13584 0.01868 3.14080 -3.12025 0.00186 -0.02207 -3.12804 3.08522 -0.02075 0.01555 3.12149 -3.10650 -0.00055 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001689 0.000210 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.724470e-08 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 14 15 20 20 20 22 22 25 25 27 27 28 28 29 29 30 30 32 32 34 38 2 6 7 10 11 25 3 5 6 10 20 24 31 5 6 8 9 12 5 9 10 13 25 38 9 10 14 7 8 15 8 16 25 38 9 17 38 18 38 19 25 31 21 21 22 24 23 27 26 38 28 29 30 31 32 33 34 35 34 36 37 39 1.739 1.7814 1.7796 1.7822 2.1603 1.7801 1.7392 1.7396 1.743 1.7418 3.5819 4.015 3.4883 1.783 1.7813 1.78 1.7808 2.159 1.779 1.7881 1.7795 2.1462 1.7869 1.7061 1.7787 1.7828 2.1603 1.779 1.7791 2.1614 1.788 2.1463 1.7872 1.7061 1.7869 2.1465 1.7063 2.1463 1.7067 2.1535 1.7791 3.3566 3.2856 1.081 1.3288 1.0829 1.087 1.4721 2.1459 1.7072 1.3964 1.3946 1.3845 1.0829 1.3871 1.083 1.3896 1.0821 1.3875 1.0822 1.0821 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 6 6 6 7 7 10 11 1 1 1 1 1 3 3 3 3 5 5 5 5 6 6 6 6 10 10 10 20 24 2 2 2 5 5 5 6 6 8 9 5 5 5 9 9 9 10 10 13 13 2 2 2 3 3 3 4 9 9 10 1 1 1 2 2 2 3 3 7 8 1 1 1 6 6 6 8 8 16 16 3 3 3 6 6 6 7 7 9 17 3 3 3 4 4 5 5 5 8 18 1 1 1 2 2 2 4 5 5 19 5 6 2 2 21 21 22 15 20 20 23 1 1 1 4 4 7 7 10 10 26 22 22 28 27 27 30 27 27 32 28 28 34 2 2 14 29 29 34 30 30 32 4 4 4 7 7 8 8 9 9 25 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 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 14 15 20 20 20 20 20 21 22 22 22 25 25 25 25 25 25 25 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 38 38 38 38 38 38 38 38 38 38 7 11 25 10 11 25 10 11 11 25 3 5 20 24 31 10 20 24 31 6 20 24 31 10 20 24 31 20 24 31 31 31 8 9 12 6 8 12 9 12 12 12 13 25 38 10 13 25 13 38 25 38 4 9 14 4 10 14 14 10 14 14 3 8 15 7 8 15 7 15 15 15 8 16 38 16 25 38 16 25 25 38 7 17 38 9 17 38 9 17 17 38 4 18 38 8 18 8 18 38 18 38 4 5 19 4 19 25 19 19 25 25 31 21 21 22 22 24 24 20 23 27 27 4 26 38 7 26 10 26 26 38 38 28 29 29 30 31 31 32 33 33 34 35 35 14 28 28 34 36 36 32 37 37 7 8 39 9 39 25 39 25 39 39 106.2008 124.1242 106.1562 108.183 121.6723 108.2039 108.1957 121.4099 121.7308 121.4478 111.8239 111.8434 123.1651 137.7568 143.1073 111.9621 96.8774 91.7844 104.8593 111.8306 124.9704 110.1605 88.6365 111.8416 96.0395 106.08 139.9707 146.7366 141.4476 108.1422 45.8521 34.0614 106.1796 106.0737 124.1166 108.0412 108.0821 121.7238 108.1419 121.8076 121.5299 121.454 125.5072 107.9376 103.7843 107.9747 120.2569 108.0293 125.4013 103.86 120.1732 121.8901 106.1469 106.1468 124.6994 108.2274 108.0252 121.9331 120.9826 108.2459 120.9679 121.8857 107.9068 108.1876 121.9682 106.0547 106.0533 125.6048 108.2159 122.4319 120.1802 120.4825 107.8732 125.5374 103.7992 125.4948 107.9935 103.8158 120.2374 108.0224 120.153 121.8473 107.8782 125.481 103.8317 107.969 125.4974 103.8042 107.9874 120.2741 120.1667 121.8731 107.9222 125.5071 103.779 107.982 120.2328 107.9649 125.5049 103.7728 120.1882 121.882 108.1112 107.8434 121.6598 106.032 124.0563 106.0766 121.6951 121.9192 108.1106 121.5047 85.9369 93.5002 101.3474 62.1076 120.9724 117.1675 121.8475 116.3371 119.1249 125.1409 115.7335 107.8804 125.4723 103.7345 107.979 120.2792 107.994 120.2041 125.4022 103.8305 121.9702 121.6746 119.8235 118.4977 120.6957 119.419 119.8397 120.8288 119.0082 120.1628 120.2417 119.5543 120.175 60.6917 89.403 115.6403 120.0745 119.7797 120.1364 119.6064 120.1452 120.2168 115.8318 115.8761 117.0325 115.8549 116.9849 115.8745 116.9526 115.8475 117.0059 117.0318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 7 7 7 7 7 11 11 11 11 11 25 25 25 25 25 10 10 10 11 11 11 25 25 25 2 2 2 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 1 1 1 10 10 10 20 20 20 24 24 24 31 31 31 1 1 1 6 6 6 20 20 20 24 24 24 31 31 31 5 5 5 10 10 10 20 20 20 24 24 24 31 31 31 3 3 3 6 6 6 20 20 20 24 24 24 31 31 31 1 1 3 3 5 5 6 6 10 10 31 31 1 1 3 3 5 5 6 6 10 10 20 20 24 24 6 6 6 8 8 8 12 12 12 5 5 5 9 9 9 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 6 6 6 12 12 12 13 13 13 25 25 25 38 38 38 10 10 10 13 13 13 25 25 25 9 9 9 13 13 13 38 38 38 5 5 5 9 9 9 13 13 13 5 5 5 10 10 10 13 13 13 2 2 2 10 10 10 14 14 14 3 3 3 9 9 9 14 14 14 2 3 4 9 10 2 2 2 3 3 3 15 15 15 1 1 1 2 2 2 15 15 15 1 2 3 7 8 1 1 1 16 16 16 25 25 25 6 6 6 8 8 8 16 16 16 1 1 1 6 6 6 16 16 16 6 6 6 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 18 18 18 2 2 2 5 5 5 19 19 19 5 5 6 2 22 24 2 2 21 21 24 24 20 20 23 23 1 1 1 10 10 10 26 26 26 22 22 29 29 22 22 28 28 27 27 31 31 27 27 30 30 27 27 33 33 28 28 35 35 29 29 36 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 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 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 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 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 6 6 6 6 6 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 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 10 10 10 10 10 10 10 10 10 14 14 15 20 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 25 25 25 25 25 25 25 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 8 8 8 8 8 8 8 8 8 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 9 9 9 9 9 9 9 9 9 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 25 25 25 25 25 25 25 25 25 31 31 21 21 21 21 22 22 22 22 22 22 27 27 27 27 38 38 38 38 38 38 38 38 38 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 34 34 34 3 5 20 24 31 3 5 20 24 31 3 5 20 24 31 3 8 15 3 8 15 3 8 15 8 16 38 8 16 38 8 16 38 4 5 19 4 5 19 4 5 19 4 26 38 4 26 38 4 26 38 8 9 12 8 9 12 8 9 12 8 9 12 8 9 12 4 9 14 4 9 14 4 9 14 4 9 14 4 9 14 7 8 15 7 8 15 7 8 15 7 8 15 7 8 15 4 19 25 4 19 25 4 19 25 4 19 25 4 19 25 21 22 21 22 21 22 21 22 21 22 21 22 14 28 14 28 14 28 14 28 14 28 14 28 14 28 4 10 14 4 10 14 4 10 14 1 7 15 1 7 15 1 7 15 7 17 38 7 17 38 7 17 38 4 18 38 4 18 38 4 18 38 2 3 14 2 3 14 2 3 14 3 8 18 3 8 18 3 8 18 1 2 19 1 2 19 1 2 19 1 7 26 1 7 26 1 7 26 7 8 39 7 8 39 7 8 39 8 18 38 8 18 38 8 18 38 1 19 25 1 19 25 1 19 25 31 31 31 31 31 16 25 38 16 25 38 16 25 38 9 17 38 9 17 38 9 17 38 21 21 21 21 21 3 9 17 3 9 17 3 9 17 4 10 26 4 10 26 4 10 26 4 9 39 4 9 39 4 9 39 4 5 18 4 5 18 4 5 18 4 25 39 4 25 39 4 25 39 7 25 39 7 25 39 7 25 39 7 26 38 7 26 38 7 26 38 2 28 20 15 15 15 23 27 23 27 23 27 28 29 28 29 8 9 39 8 9 39 8 9 39 30 31 30 31 32 33 32 33 34 35 34 35 2 14 2 14 34 36 34 36 32 37 32 37 30 37 30 -2.1064 64.9211 -116.6757 -121.5038 -175.6516 146.3757 -146.5969 31.8064 26.9783 -27.1695 -65.1436 1.8838 -179.7129 175.459 121.3112 0.1764 -63.2664 150.175 -148.3724 148.1848 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-65.0986 1.069 179.9547 -178.7794 0.1063 -1.2619 -179.2208 176.7717 -1.1871 0.891 178.8484 -177.9907 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1496.0620000000001 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-0.274 0.591 -0.296 -0.256 0.553 12 I 127 0.956 0.2511 -0.152 -0.2927 0.8536 -0.4308 0.0215 0.4563 0.8895 -0.0025 -0.0025 0.005 -0.271 -0.269 0.54 -0.097 -0.096 0.193 -0.091 -0.09 0.18 13 I 127 -0.5101 0.1124 0.8527 0.8033 -0.2922 0.5191 0.3075 0.9497 0.0588 -0.0087 -0.0073 0.016 -0.934 -0.788 1.722 -0.333 -0.281 0.615 -0.312 -0.263 0.574 14 I 127 0.7794 -0.2739 -0.5634 -0.2035 0.7399 -0.6412 0.5925 0.6144 0.5209 -0.0073 -0.0071 0.0144 -0.789 -0.759 1.548 -0.282 -0.271 0.552 -0.263 -0.253 0.516 15 I 127 -0.6978 0.7151 0.0429 0.386 0.3249 0.8634 0.6035 0.619 -0.5027 -0.0025 -0.0024 0.0049 -0.269 -0.261 0.53 -0.096 -0.093 0.189 -0.09 -0.087 0.177 16 I 127 -0.1087 0.7845 -0.6106 0.1617 0.62 0.7678 0.9808 -0.0153 -0.1943 -0.0025 -0.0025 0.005 -0.271 -0.266 0.537 -0.097 -0.095 0.191 -0.09 -0.089 0.179 17 I 127 0.6208 0.7273 -0.2927 0.5056 -0.0861 0.8585 -0.5992 0.6809 0.4211 -0.0025 -0.0025 0.005 -0.27 -0.265 0.535 -0.096 -0.095 0.191 -0.09 -0.088 0.178 18 I 127 -0.5188 0.1079 0.8481 0.0298 0.9937 -0.1082 0.8544 0.0308 0.5187 -0.0089 -0.0073 0.0162 -0.958 -0.781 1.739 -0.342 -0.279 0.62 -0.319 -0.261 0.58 19 I 127 0.6395 0.7683 -0.0285 0.6861 -0.5536 0.472 -0.3469 0.3214 0.8811 -0.0196 -0.0179 0.0376 -2.636 -2.408 5.044 -0.941 -0.859 1.8 -0.879 -0.803 1.683 20 C 13 -0.2745 0.937 -0.216 0.9085 0.1791 -0.3775 0.3151 0.2998 0.9005 -0.0043 -0.0013 0.0056 -2.306 -0.698 3.005 -0.823 -0.249 1.072 -0.769 -0.233 1.002 21 H 1 0.6676 0.7272 -0.1593 0.7354 -0.6775 -0.0109 0.1159 0.1099 0.9872 -0.0024 -0.0018 0.0042 -0.326 -0.244 0.57 -0.116 -0.087 0.203 -0.109 -0.081 0.19 22 C 13 0.6954 0.6254 -0.3541 0.6776 -0.4062 0.6131 -0.2396 0.6663 0.7062 -0.0052 -0.0037 0.0088 -2.751 -1.96 4.711 -0.982 -0.699 1.681 -0.918 -0.654 1.571 23 H 1 0.9719 -0.107 0.2097 0.0336 0.9446 0.3265 -0.233 -0.3103 0.9216 -0.0044 -0.0013 0.0057 -2.368 -0.698 3.066 -0.845 -0.249 1.094 -0.79 -0.233 1.023 24 H 1 0.7718 -0.5939 0.2273 0.5221 0.7959 0.3067 -0.363 -0.118 0.9243 -0.0044 -0.0043 0.0087 -0.758 -0.729 1.487 -0.27 -0.26 0.531 -0.253 -0.243 0.496 25 B 11 0.994 -0.096 -0.0532 0.1085 0.9326 0.3441 0.0165 -0.3478 0.9374 -0.0025 -0.0025 0.005 -0.271 -0.268 0.539 -0.097 -0.096 0.192 -0.09 -0.089 0.18 26 I 127 0.3764 -0.637 0.6727 0.494 0.7523 0.4359 0.7837 -0.1683 -0.5979 -0.0064 -0.0059 0.0122 -0.854 -0.787 1.641 -0.305 -0.281 0.586 -0.285 -0.262 0.547 27 C 13 0.5366 -0.4952 0.6833 -0.0118 0.8052 0.5928 0.8437 0.3262 -0.4262 -0.0046 -0.0036 0.0082 -0.623 -0.478 1.101 -0.222 -0.171 0.393 -0.208 -0.159 0.367 28 C 13 0.1267 -0.2513 0.9596 0.4502 0.8766 0.1701 0.8839 -0.4104 -0.2242 -0.0034 -0.0013 0.0047 -0.459 -0.177 0.636 -0.164 -0.063 0.227 -0.153 -0.059 0.212 29 C 13 -0.4302 0.8382 -0.3352 0.2415 0.4646 0.852 0.8699 0.2856 -0.4022 -0.002 -0.0013 0.0034 -0.272 -0.181 0.452 -0.097 -0.064 0.161 -0.091 -0.06 0.151 30 C 13 -0.6884 0.7157 -0.118 0.3833 0.497 0.7785 -0.6158 -0.4906 0.6165 -0.0047 -0.0039 0.0086 -2.507 -2.056 4.563 -0.895 -0.734 1.628 -0.836 -0.686 1.522 31 H 1 0.2618 0.9589 0.1094 0.3018 -0.189 0.9345 0.9167 -0.2116 -0.3389 -0.0015 -8.0E-4 0.0023 -0.203 -0.112 0.315 -0.072 -0.04 0.112 -0.068 -0.037 0.105 32 C 13 0.6293 0.77 0.1054 0.2338 -0.3169 0.9192 0.7412 -0.5538 -0.3794 -0.0019 -0.0016 0.0035 -1.038 -0.83 1.868 -0.37 -0.296 0.667 -0.346 -0.277 0.623 33 H 1 -0.0168 0.113 0.9935 -0.1359 0.9841 -0.1142 0.9906 0.1369 0.0012 -0.0019 -5.0E-4 0.0024 -0.256 -0.062 0.318 -0.091 -0.022 0.113 -0.085 -0.021 0.106 34 C 13 -0.4716 0.8795 0.0638 0.2555 0.067 0.9645 0.844 0.4712 -0.2564 -0.0013 -0.0012 0.0024 -0.667 -0.621 1.288 -0.238 -0.222 0.46 -0.222 -0.207 0.43 35 H 1 0.3646 0.8313 0.4196 0.0045 -0.4521 0.8919 0.9312 -0.3233 -0.1686 -8.0E-4 -7.0E-4 0.0015 -0.413 -0.388 0.801 -0.147 -0.138 0.286 -0.138 -0.129 0.267 36 H 1 0.1125 0.2556 0.9602 -0.1492 0.9597 -0.238 0.9824 0.1165 -0.1461 -7.0E-4 -6.0E-4 0.0013 -0.354 -0.316 0.67 -0.126 -0.113 0.239 -0.118 -0.105 0.223 37 H 1 0.3956 0.8895 0.2288 0.709 -0.4541 0.5396 -0.5838 0.0513 0.8103 -0.0046 -0.0045 0.0091 -0.613 -0.602 1.216 -0.219 -0.215 0.434 -0.205 -0.201 0.406 38 C 13 -0.3348 0.0901 1.2481 1.2954 -418.3805 -417.7998 -418.9008 0.0494 -0.0897 -0.6100 -0.0202 0.5606 -0.5404 0.0494 -0.0897 -0.6100 -168.9986 10.2028 210.4952 -40.0991 5.5301 93.3378 -110.2718 14.5434 43.9749 -4.8025 -13869.2124 -10762.4438 -11162.8402 45.2905 810.2644 35.6038 -50.8522 917.2617 -127.8002 -4050.2093 -4409.7234 -3586.5831 -29.6782 167.1891 46.8356 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 2-A -3598.6817875 0.756762 0. 0.75004 1.204E-9 1.548E-5 -0.0386082,0.2912084,-0.2526002,-0.227798,-0.0763251,-0.4963537 C01 [X(C9H9B11I10)] -0.3242705 -0.0874606 -0.3833382 0.000023800 0.000036562 0.000025094 -0.000070854 0.000004234 -0.000048024 0.000016237 -0.000028295 0.000041538 0.000002257 0.000022553 0.000015075 0.000021678 0.000029235 -0.000032790 -0.000003640 -0.000013538 -0.000027170 0.000001820 -0.000017971 -0.000014697 -0.000018135 -0.000026386 -0.000001098 0.000033968 -0.000008394 0.000033490 0.000010781 -0.000014019 0.000010297 0.000002714 -0.000000487 -0.000001361 -0.000003446 0.000000302 -0.000002348 -0.000002848 0.000004183 -0.000006934 -0.000006345 0.000004226 0.000004381 0.000011133 -0.000007709 0.000013298 0.000005082 0.000007972 0.000009189 0.000002378 0.000007762 0.000000846 -0.000013246 0.000005958 -0.000014657 -0.000004046 0.000001629 -0.000005309 0.000011614 0.000000056 -0.000000785 -0.000010735 0.000010990 0.000001365 -0.000014074 0.000013206 0.000010733 0.000001148 -0.000001218 0.000002869 -0.000000841 -0.000035182 0.000017284 -0.000000518 0.000015557 -0.000005898 0.000000794 0.000004502 0.000001266 0.000001213 0.000011438 -0.000005823 0.000021601 -0.000032060 -0.000006056 0.000000408 0.000001308 0.000002138 -0.000007336 -0.000006549 -0.000000679 -0.000002766 -0.000004972 -0.000007770 0.000003134 0.000003803 0.000002174 0.000000328 -0.000000188 0.000003813 0.000001319 -0.000004445 -0.000004553 0.000000733 -0.000002941 -0.000005497 -0.000000207 -0.000000433 0.000001287 0.000000286 -0.000000533 -0.000000527 -0.000015277 0.000025398 -0.000007587 -0.000000113 -0.000005553 0.000003425 1496.0620000000001 AuxInfo=1/0/N:20,22,34,30,32,28,29,27;38,2,4,9,25,8,7,5,10,3,1,6,13,18,26,17,16,14,19,12,11,15/E:(4,5)(6,7);(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:39nB6B5B6B6B6B6B6B6B6B6IIIIIIIIIC3HC3HHB6IC3C3C3C3HC3HC3HHHC6H/rB:s1;s2;;s2s3s4;s1s2s3;s1s6;s3s6s7;s3s4s5s8;s1s2s4s5;s1;s3;s4;s5;s6;s7;s8;s9;s10;;s20;s20;s22;s20;s1s4s7s10;s25;s22;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s4s7s8s9s25;s38;/rC:.9652,1.4427,-.3692;1.4923,.2067,.7348;.152,-.5568,1.5383;.0755,-1.1421,-1.2866;1.0092,-1.3796,.2089;.1216,1.1877,1.1789;-.8135,1.4315,-.3147;-1.3185,.19,.8688;-.7684,-1.4006,.2686;1.5135,-.1424,-.9716;2.0678,3.2556,-.7749;.2187,-1.3003,3.5642;-.1206,-2.5729,-2.8743;2.1537,-3.1834,.5307;.1004,2.6909,2.7318;-2.0849,3.1105,-.7289;-3.2001,.367,1.8865;-1.9852,-3.1442,.5611;3.312,-.3479,-2.1382;3.4182,.897,3.6748;2.6899,1.4042,4.2919;3.827,1.4247,2.5258;3.4429,2.3955,2.2231;3.7796,-.0624,4.0235;.0483,.608,-1.6463;-.1795,1.2938,-3.6668;4.776,.794,1.5938;4.9507,-.5908,1.5507;5.5148,1.5855,.7149;5.871,-1.1605,.6874;4.3302,-1.2248,2.1718;6.4427,1.0169,-.1452;5.353,2.6564,.7099;6.6305,-.3578,-.1551;5.9725,-2.2372,.6502;7.0063,1.6471,-.8207;7.3403,-.8056,-.8382;-1.2256,-.1512,-.8004;-2.1608,-.2745,-1.3281; Gaussian 16 GINC-PAUL22 MR11XIBY Title AS64L-G16RevC.01 111 C1[X(C9H9B11I10)] UM062X def2TZVPP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1496.0620000000001 AuxInfo=1/0/N:20,22,34,30,32,28,29,27;38,2,4,9,25,8,7,5,10,3,1,6,13,18,26,17,16,14,19,12,11,15/E:(4,5)(6,7);(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:39nB6B5B6B6B6B6B6B6B6B6IIIIIIIIIC3HC3HHB6IC3C3C3C3HC3HC3HHHC6H/rB:s1;s2;;s2s3s4;s1s2s3;s1s6;s3s6s7;s3s4s5s8;s1s2s4s5;s1;s3;s4;s5;s6;s7;s8;s9;s10;;s20;s20;s22;s20;s1s4s7s10;s25;s22;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s4s7s8s9s25;s38;/rC:.9652,1.4427,-.3692;1.4923,.2067,.7348;.152,-.5568,1.5383;.0755,-1.1421,-1.2866;1.0092,-1.3796,.2089;.1216,1.1877,1.1789;-.8135,1.4315,-.3147;-1.3185,.19,.8688;-.7684,-1.4006,.2686;1.5135,-.1424,-.9716;2.0678,3.2556,-.7749;.2187,-1.3003,3.5642;-.1206,-2.5729,-2.8742;2.1537,-3.1834,.5307;.1004,2.6909,2.7318;-2.0849,3.1105,-.7289;-3.2001,.367,1.8865;-1.9852,-3.1442,.5611;3.312,-.3479,-2.1382;3.4182,.897,3.6748;2.6899,1.4042,4.2919;3.827,1.4247,2.5258;3.4429,2.3955,2.2231;3.7796,-.0624,4.0235;.0483,.608,-1.6463;-.1795,1.2938,-3.6668;4.776,.794,1.5938;4.9507,-.5908,1.5507;5.5148,1.5855,.7149;5.871,-1.1605,.6874;4.3302,-1.2248,2.1718;6.4427,1.0169,-.1452;5.353,2.6564,.7099;6.6305,-.3578,-.1551;5.9725,-2.2372,.6502;7.0063,1.6471,-.8207;7.3403,-.8056,-.8382;-1.2256,-.1512,-.8004;-2.1608,-.2745,-1.3281; Title Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 2 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 14 15 20 20 20 22 22 25 25 27 27 28 28 29 29 30 30 32 32 34 38 2 6 7 10 11 25 3 5 6 10 20 24 31 5 6 8 9 12 5 9 10 13 25 38 9 10 14 7 8 15 8 16 25 38 9 17 38 18 38 19 25 31 21 21 22 24 23 27 26 38 28 29 30 31 32 33 34 35 34 36 37 39 1.739 1.7814 1.7796 1.7822 2.1603 1.7801 1.7392 1.7396 1.743 1.7418 3.5819 4.015 3.4883 1.783 1.7813 1.78 1.7808 2.159 1.779 1.7881 1.7795 2.1462 1.7869 1.7061 1.7787 1.7828 2.1603 1.779 1.7791 2.1614 1.788 2.1463 1.7872 1.7061 1.7869 2.1465 1.7063 2.1463 1.7067 2.1535 1.7791 3.3566 3.2856 1.081 1.3288 1.0829 1.087 1.4721 2.1459 1.7072 1.3964 1.3946 1.3845 1.0829 1.3871 1.083 1.3896 1.0821 1.3875 1.0822 1.0821 1.0809 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 2 2 2 6 6 6 7 7 10 11 1 1 1 1 1 3 3 3 3 5 5 5 5 6 6 6 6 10 10 10 20 24 2 2 2 5 5 5 6 6 8 9 5 5 5 9 9 9 10 10 13 13 2 2 2 3 3 3 4 9 9 10 1 1 1 2 2 2 3 3 7 8 1 1 1 6 6 6 8 8 16 16 3 3 3 6 6 6 7 7 9 17 3 3 3 4 4 5 5 5 8 18 1 1 1 2 2 2 4 5 5 19 5 6 2 2 21 21 22 15 20 20 23 1 1 1 4 4 7 7 10 10 26 22 22 28 27 27 30 27 27 32 28 28 34 2 2 14 29 29 34 30 30 32 4 4 4 7 7 8 8 9 9 25 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 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 14 15 20 20 20 20 20 21 22 22 22 25 25 25 25 25 25 25 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 38 38 38 38 38 38 38 38 38 38 7 11 25 10 11 25 10 11 11 25 3 5 20 24 31 10 20 24 31 6 20 24 31 10 20 24 31 20 24 31 31 31 8 9 12 6 8 12 9 12 12 12 13 25 38 10 13 25 13 38 25 38 4 9 14 4 10 14 14 10 14 14 3 8 15 7 8 15 7 15 15 15 8 16 38 16 25 38 16 25 25 38 7 17 38 9 17 38 9 17 17 38 4 18 38 8 18 8 18 38 18 38 4 5 19 4 19 25 19 19 25 25 31 21 21 22 22 24 24 20 23 27 27 4 26 38 7 26 10 26 26 38 38 28 29 29 30 31 31 32 33 33 34 35 35 14 28 28 34 36 36 32 37 37 7 8 39 9 39 25 39 25 39 39 106.2008 124.1242 106.1562 108.183 121.6723 108.2039 108.1957 121.4099 121.7308 121.4478 111.8239 111.8434 123.1651 137.7568 143.1073 111.9621 96.8774 91.7844 104.8593 111.8306 124.9704 110.1605 88.6365 111.8416 96.0395 106.08 139.9707 146.7366 141.4476 108.1422 45.8521 34.0614 106.1796 106.0737 124.1166 108.0412 108.0821 121.7238 108.1419 121.8076 121.5299 121.454 125.5072 107.9376 103.7843 107.9747 120.2569 108.0293 125.4013 103.86 120.1732 121.8901 106.1469 106.1468 124.6994 108.2274 108.0252 121.9331 120.9826 108.2459 120.9679 121.8857 107.9068 108.1876 121.9682 106.0547 106.0533 125.6048 108.2159 122.4319 120.1802 120.4825 107.8732 125.5374 103.7992 125.4948 107.9935 103.8158 120.2374 108.0224 120.153 121.8473 107.8782 125.481 103.8317 107.969 125.4974 103.8042 107.9874 120.2741 120.1667 121.8731 107.9222 125.5071 103.779 107.982 120.2328 107.9649 125.5049 103.7728 120.1882 121.882 108.1112 107.8434 121.6598 106.032 124.0563 106.0766 121.6951 121.9192 108.1106 121.5047 85.9369 93.5002 101.3474 62.1076 120.9724 117.1675 121.8475 116.3371 119.1249 125.1409 115.7335 107.8804 125.4723 103.7345 107.979 120.2792 107.994 120.2041 125.4022 103.8305 121.9702 121.6746 119.8235 118.4977 120.6957 119.419 119.8397 120.8288 119.0082 120.1628 120.2417 119.5543 120.175 60.6917 89.403 115.6403 120.0745 119.7797 120.1364 119.6064 120.1452 120.2168 115.8318 115.8761 117.0325 115.8549 116.9849 115.8745 116.9526 115.8475 117.0059 117.0318 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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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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 7 7 7 7 7 11 11 11 11 11 25 25 25 25 25 10 10 10 11 11 11 25 25 25 2 2 2 10 10 10 11 11 11 6 6 6 7 7 7 11 11 11 2 2 2 6 6 6 11 11 11 1 1 1 10 10 10 20 20 20 24 24 24 31 31 31 1 1 1 6 6 6 20 20 20 24 24 24 31 31 31 5 5 5 10 10 10 20 20 20 24 24 24 31 31 31 3 3 3 6 6 6 20 20 20 24 24 24 31 31 31 1 1 3 3 5 5 6 6 10 10 31 31 1 1 3 3 5 5 6 6 10 10 20 20 24 24 6 6 6 8 8 8 12 12 12 5 5 5 9 9 9 12 12 12 2 2 2 5 5 5 12 12 12 2 2 2 6 6 6 12 12 12 13 13 13 25 25 25 38 38 38 10 10 10 13 13 13 25 25 25 9 9 9 13 13 13 38 38 38 5 5 5 9 9 9 13 13 13 5 5 5 10 10 10 13 13 13 2 2 2 10 10 10 14 14 14 3 3 3 9 9 9 14 14 14 2 3 4 9 10 2 2 2 3 3 3 15 15 15 1 1 1 2 2 2 15 15 15 1 2 3 7 8 1 1 1 16 16 16 25 25 25 6 6 6 8 8 8 16 16 16 1 1 1 6 6 6 16 16 16 6 6 6 7 7 7 17 17 17 3 3 3 6 6 6 17 17 17 3 3 3 5 5 5 18 18 18 2 2 2 5 5 5 19 19 19 5 5 6 2 22 24 2 2 21 21 24 24 20 20 23 23 1 1 1 10 10 10 26 26 26 22 22 29 29 22 22 28 28 27 27 31 31 27 27 30 30 27 27 33 33 28 28 35 35 29 29 36 36 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 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 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 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 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 6 6 6 6 6 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 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 10 10 10 10 10 10 10 10 10 14 14 15 20 20 20 20 20 20 20 20 20 22 22 22 22 25 25 25 25 25 25 25 25 25 27 27 27 27 27 27 27 27 28 28 28 28 28 28 28 28 29 29 29 29 30 30 30 30 32 32 32 32 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 25 25 25 25 25 25 25 25 25 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 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 10 10 10 10 10 10 10 10 10 10 10 10 10 10 10 20 20 20 20 20 20 20 20 20 20 20 20 31 31 31 31 31 31 31 31 31 31 31 31 31 31 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 14 14 14 14 14 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 15 15 15 15 15 8 8 8 8 8 8 8 8 8 25 25 25 25 25 25 25 25 25 38 38 38 38 38 38 38 38 38 9 9 9 9 9 9 9 9 9 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 38 25 25 25 25 25 25 25 25 25 31 31 21 21 21 21 22 22 22 22 22 22 27 27 27 27 38 38 38 38 38 38 38 38 38 28 28 28 28 29 29 29 29 30 30 30 30 31 31 31 31 32 32 32 32 34 34 34 34 34 34 34 34 3 5 20 24 31 3 5 20 24 31 3 5 20 24 31 3 8 15 3 8 15 3 8 15 8 16 38 8 16 38 8 16 38 4 5 19 4 5 19 4 5 19 4 26 38 4 26 38 4 26 38 8 9 12 8 9 12 8 9 12 8 9 12 8 9 12 4 9 14 4 9 14 4 9 14 4 9 14 4 9 14 7 8 15 7 8 15 7 8 15 7 8 15 7 8 15 4 19 25 4 19 25 4 19 25 4 19 25 4 19 25 21 22 21 22 21 22 21 22 21 22 21 22 14 28 14 28 14 28 14 28 14 28 14 28 14 28 4 10 14 4 10 14 4 10 14 1 7 15 1 7 15 1 7 15 7 17 38 7 17 38 7 17 38 4 18 38 4 18 38 4 18 38 2 3 14 2 3 14 2 3 14 3 8 18 3 8 18 3 8 18 1 2 19 1 2 19 1 2 19 1 7 26 1 7 26 1 7 26 7 8 39 7 8 39 7 8 39 8 18 38 8 18 38 8 18 38 1 19 25 1 19 25 1 19 25 31 31 31 31 31 16 25 38 16 25 38 16 25 38 9 17 38 9 17 38 9 17 38 21 21 21 21 21 3 9 17 3 9 17 3 9 17 4 10 26 4 10 26 4 10 26 4 9 39 4 9 39 4 9 39 4 5 18 4 5 18 4 5 18 4 25 39 4 25 39 4 25 39 7 25 39 7 25 39 7 25 39 7 26 38 7 26 38 7 26 38 2 28 20 15 15 15 23 27 23 27 23 27 28 29 28 29 8 9 39 8 9 39 8 9 39 30 31 30 31 32 33 32 33 34 35 34 35 2 14 2 14 34 36 34 36 32 37 32 37 30 37 30 37 -2.1064 64.9211 -116.6757 -121.5038 -175.6516 146.3757 -146.5969 31.8064 26.9783 -27.1695 -65.1436 1.8838 -179.7129 175.459 121.3112 0.1764 -63.2664 150.175 -148.3724 148.1848 1.6262 63.6105 0.1678 -146.3908 1.2196 152.9309 -59.5957 63.5431 -144.7456 2.7278 -148.3121 3.3992 150.8726 63.2598 -0.0801 -148.4064 -0.1914 -63.5313 148.1423 -148.2135 148.4466 0.1202 -1.0835 -152.7782 59.7161 -63.4637 144.8416 -2.6641 148.4332 -3.2614 -150.7671 2.1265 65.1123 -146.5521 -64.8542 -1.8684 146.4671 132.0571 -164.9571 -16.6216 146.253 -150.7612 -2.4257 178.1227 -118.8915 29.4441 -1.9095 -65.0104 146.5554 64.9815 1.8806 -146.5535 179.7216 116.6207 -31.8134 -177.313 119.5861 -28.848 -150.3749 146.5242 -1.91 -64.9603 -1.9051 146.8854 2.0028 65.058 -146.1515 163.4908 -133.4541 15.3365 174.9162 -122.0287 26.7619 179.1236 -117.8213 30.9693 1.9142 -146.7419 64.9134 -65.0029 146.341 -2.0038 150.1427 1.4867 -146.8581 125.962 -22.694 -171.0388 116.9454 -31.7107 179.9446 69.842 -49.3446 -51.9031 -171.0897 -111.9667 128.8466 10.0611 -109.1255 157.56 38.3733 -155.9612 84.8521 -124.8744 -4.7343 61.3241 -178.5358 1.1588 121.2989 124.5253 -115.3346 -58.2871 61.853 146.4545 -93.4054 131.7562 -108.1037 -63.2735 0.1559 149.1764 0.1248 63.5542 -147.4252 148.1825 -148.3881 0.6324 -0.2051 63.2298 -150.0346 -63.5501 -0.1152 146.6204 148.3072 -148.2579 -1.5223 -1.2728 -152.9681 59.5402 -63.4664 144.8383 -2.6534 148.4016 -3.2938 -150.7855 1.0533 152.7963 -59.7431 63.4035 -144.8534 2.6072 -148.3188 3.4242 150.8848 152.7855 -145.0283 2.8889 1.15 63.3362 -148.7466 -59.7286 2.4576 150.3748 0.075 63.3361 -153.4339 153.4973 -143.2416 -0.0116 -63.2005 0.0606 143.2906 -63.2816 -1.171 148.3981 145.0205 -152.8689 -3.2998 -2.4283 59.6823 -150.7486 -0.0419 -63.2886 153.3961 63.1931 -0.0536 -143.3688 -153.4684 143.2849 -0.0304 66.6794 -4.5391 -148.9334 4.559 -66.6596 148.9461 -144.3406 144.4409 0.0466 -1.0832 -152.8066 59.7471 -63.3789 144.8977 -2.5487 148.7895 -2.9339 -150.3803 -0.0468 148.1802 -63.4474 63.4385 -148.3345 0.0379 -149.0851 -0.8581 147.5143 1.9894 -70.3577 146.1161 -142.1073 74.4409 -152.8592 -1.1786 59.7061 145.0068 -63.3127 -2.428 -2.6122 149.0683 -150.0469 63.2662 -145.0671 2.4035 1.1469 152.8136 -59.7158 -149.587 2.0798 149.5503 -94.2776 -21.5694 51.4087 -165.6558 123.1328 0.0334 -63.2688 153.4767 -153.4554 143.2424 -0.0121 63.3136 0.0114 -143.2431 63.2887 -0.0012 -153.3634 0.0261 -63.2638 143.374 -143.2416 153.4685 0.1063 -4.6717 66.5342 -149.0763 -66.7321 4.4738 148.8633 144.3254 -144.4687 -0.0791 -63.2895 -0.0417 153.4611 -0.0445 63.2034 -143.2939 143.2567 -153.4955 0.0073 4.6167 -66.5401 149.0402 66.6684 -4.4884 -148.9081 -144.3639 144.4793 0.0596 -4.5419 66.616 -148.9238 -66.6381 4.5198 148.98 144.4172 -144.4249 0.0353 1.1816 152.7978 -59.6427 63.3135 -145.0702 2.4892 -148.1569 3.4594 151.0189 -0.9353 -74.5138 30.5725 -20.0646 44.0842 -134.6431 88.6073 -91.0827 1.9352 -177.7548 -179.3978 0.9122 24.9712 -155.7879 -154.7281 24.5128 4.5869 -66.5716 148.9777 66.6586 -4.4998 -148.9506 -144.3668 144.4747 0.024 -178.5179 3.9422 2.2315 -175.3085 178.1285 -2.0213 -2.6065 177.2436 -0.3213 -178.3671 177.2084 -0.8375 55.6931 112.4627 -121.8682 -65.0986 1.069 179.9547 -178.7794 0.1063 -1.2619 -179.2208 176.7717 -1.1871 0.891 178.8484 -177.9907 -0.0333 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00046 0.00099 0.00149 0.00167 0.00287 0.00325 0.00796 0.00923 0.00952 0.01016 0.01126 0.01151 0.01174 0.01184 0.01206 0.01299 0.01312 0.01357 0.01389 0.01435 0.01500 0.01572 0.01642 0.01652 0.01675 0.01696 0.01712 0.01748 0.01755 0.01777 0.01841 0.01956 0.01993 0.02047 0.02074 0.02106 0.02150 0.02176 0.02215 0.02247 0.02291 0.02305 0.02444 0.02488 0.02521 0.02573 0.02631 0.02711 0.02744 0.02765 0.02835 0.02920 0.03320 0.03341 0.03598 0.03628 0.03687 0.03697 0.04138 0.04513 0.04912 0.05289 0.06113 0.06370 0.06618 0.06930 0.06982 0.07009 0.07574 0.07915 0.08194 0.08511 0.08952 0.09050 0.09654 0.10748 0.11333 0.12015 0.12157 0.12416 0.13365 0.13910 0.14756 0.14876 0.14951 0.15200 0.15353 0.15392 0.15497 0.15538 0.15689 0.18858 0.19225 0.19541 0.25104 0.28436 0.29181 0.33944 0.34244 0.35396 0.36030 0.36094 0.36330 0.36445 0.36542 0.38133 0.42558 0.46912 0.48057 0.52073 0.58267 Angle between quadratic step and forces= 57.93 degrees. 1 2 0.00024446 0.00000005 0.00000006 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 A81 A82 A83 A84 A85 A86 A87 A88 A89 A90 A91 A92 A93 A94 A95 A96 A97 A98 A99 A100 A101 A102 A103 A104 A105 A106 A107 A108 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 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 3.28630 3.36641 3.36299 3.36788 4.08230 3.36383 3.28670 3.28743 3.29388 3.29154 6.76874 7.58725 6.59200 3.36944 3.36625 3.36363 3.36519 4.07996 3.36183 3.37910 3.36276 4.05577 3.37666 3.22415 3.36130 3.36901 4.08236 3.36184 3.36202 4.08446 3.37885 4.05599 3.37735 3.22407 3.37678 4.05625 3.22441 4.05583 3.22522 4.06959 3.36210 6.34304 6.20895 2.04271 2.51114 2.04644 2.05411 2.78180 4.05508 3.22617 2.63882 2.63539 2.61631 2.04648 2.62124 2.04662 2.62590 2.04490 2.62197 2.04502 2.04489 2.04253 1.85355 2.16638 1.85277 1.88815 2.12358 1.88851 1.88837 2.11900 2.12460 2.11966 1.95170 1.95204 2.14964 2.40431 2.49769 1.95411 1.69083 1.60194 1.83014 1.95181 2.18114 1.92266 1.54700 1.95200 1.67621 1.85145 2.44295 2.56104 2.46873 1.88744 0.80027 0.59448 1.85318 1.85134 2.16624 1.88567 1.88639 2.12448 1.88743 2.12594 2.12110 2.11977 2.19051 1.88387 1.81138 1.88451 2.09888 1.88547 2.18867 1.81270 2.09742 2.12738 1.85261 1.85261 2.17641 1.88892 1.88539 2.12813 2.11155 1.88925 2.11129 2.12731 1.88333 1.88823 2.12875 1.85100 1.85098 2.19222 1.88872 2.13684 2.09754 2.10282 1.88274 2.19104 1.81164 2.19030 1.88484 1.81193 2.09854 1.88535 2.09706 2.12664 1.88283 2.19006 1.81220 1.88442 2.19034 1.81173 1.88474 2.09918 2.09731 2.12709 1.88360 2.19051 1.81129 1.88464 2.09846 1.88434 2.19047 1.81118 2.09768 2.12724 1.88690 1.88222 2.12336 1.85061 2.16519 1.85139 2.12398 2.12789 1.88689 2.12066 1.49988 1.63189 1.76885 1.08398 2.11137 2.04496 2.12664 2.03047 2.07912 2.18412 2.01993 1.88287 2.18991 1.81051 1.88459 2.09927 1.88485 2.09796 2.18868 1.81218 2.12878 2.12362 2.09131 2.06817 2.10654 2.08425 2.09160 2.10886 2.07709 2.09724 2.09861 2.08662 2.09745 1.05927 1.56038 2.01830 2.09570 2.09055 2.09678 2.08753 2.09693 2.09818 2.02165 2.02242 2.04260 2.02205 2.04177 2.02239 2.04121 2.02192 2.04214 2.04259 -0.03676 1.13309 -2.03638 -2.12064 -3.06570 2.55474 -2.55860 0.55513 0.47086 -0.47420 -1.13697 0.03288 -3.13658 3.06234 2.11728 0.00308 -1.10421 2.62105 -2.58959 2.58631 0.02838 1.11021 0.00293 -2.55500 0.02129 2.66915 -1.04014 1.10904 -2.52629 0.04761 -2.58853 0.05933 2.63322 1.10409 -0.00140 -2.59018 -0.00334 -1.10883 2.58557 -2.58681 2.59088 0.00210 -0.01891 -2.66648 1.04224 -1.10765 2.52796 -0.04650 2.59065 -0.05692 -2.63138 0.03711 1.13642 -2.55782 -1.13192 -0.03261 2.55633 2.30483 -2.87905 -0.29010 2.55260 -2.63128 -0.04234 3.10883 -2.07505 0.51390 -0.03333 -1.13465 2.55787 1.13414 0.03282 -2.55784 3.13673 2.03542 -0.55525 -3.09470 2.08717 -0.50349 -2.62454 2.55733 -0.03334 -1.13377 -0.03325 2.56363 0.03496 1.13548 -2.55082 2.85345 -2.32921 0.26767 3.05286 -2.12980 0.46708 3.12630 -2.05637 0.54052 0.03341 -2.56113 1.13295 -1.13452 2.55413 -0.03497 2.62048 0.02595 -2.56316 2.19845 -0.39609 -2.98519 2.04108 -0.55346 3.14063 1.21897 -0.86123 -0.90588 -2.98608 -1.95419 2.24880 0.17560 -1.90460 2.74994 0.66974 -2.72204 1.48095 -2.17947 -0.08263 1.07031 -3.11604 0.02023 2.11707 2.17338 -2.01297 -1.01730 1.07954 2.55611 -1.63023 2.29958 -1.88677 -1.10433 0.00272 2.60362 0.00218 1.10923 -2.57306 2.58627 -2.58986 0.01104 -0.00358 1.10357 -2.61860 -1.10916 -0.00201 2.55901 2.58845 -2.58759 -0.02657 -0.02221 -2.66980 1.03917 -1.10770 2.52790 -0.04631 2.59010 -0.05749 -2.63170 0.01838 2.66680 -1.04271 1.10660 -2.52817 0.04550 -2.58865 0.05976 2.63344 2.66661 -2.53122 0.05042 0.02007 1.10542 -2.59612 -1.04246 0.04289 2.62453 0.00131 1.10542 -2.67793 2.67903 -2.50004 -0.00020 -1.10306 0.00106 2.50089 -1.10447 -0.02044 2.59004 2.53109 -2.66806 -0.05759 -0.04238 1.04165 -2.63106 -0.00073 -1.10459 2.67727 1.10293 -0.00094 -2.50226 -2.67853 2.50079 -0.00053 1.16378 -0.07922 -2.59938 0.07957 -1.16343 2.59960 -2.51922 2.52097 0.00081 -0.01891 -2.66698 1.04278 -1.10617 2.52894 -0.04448 2.59687 -0.05121 -2.62463 -0.00082 2.58623 -1.10737 1.10721 -2.58893 0.00066 -2.60203 -0.01498 2.57461 0.03472 -1.22797 2.55021 -2.48024 1.29924 -2.66790 -0.02057 1.04207 2.53085 -1.10501 -0.04238 -0.04559 2.60173 -2.61881 1.10420 -2.53190 0.04195 0.02002 2.66710 -1.04224 -2.61078 0.03630 2.61015 -1.64546 -0.37646 0.89725 -2.89124 2.14907 0.00058 -1.10425 2.67867 -2.67830 2.50005 -0.00021 1.10503 0.00020 -2.50006 1.10460 -0.00002 -2.67670 0.00046 -1.10416 2.50235 -2.50004 2.67853 0.00185 -0.08154 1.16124 -2.60187 -1.16469 0.07808 2.59816 2.51895 -2.52145 -0.00138 -1.10461 -0.00073 2.67840 -0.00078 1.10311 -2.50095 2.50030 -2.67900 0.00013 0.08058 -1.16134 2.60124 1.16358 -0.07834 -2.59894 -2.51963 2.52164 0.00104 -0.07927 1.16267 -2.59921 -1.16305 0.07888 2.60019 2.52055 -2.52069 0.00062 0.02062 2.66683 -1.04096 1.10503 -2.53195 0.04345 -2.58583 0.06038 2.63578 -0.01632 -1.30051 0.53359 -0.35019 0.76941 -2.34997 1.54649 -1.58969 0.03377 -3.10241 -3.13108 0.01592 0.43583 -2.71901 -2.70052 0.42783 0.08006 -1.16189 2.60015 1.16341 -0.07854 -2.59968 -2.51968 2.52156 0.00042 -3.11572 0.06880 0.03895 -3.05971 3.10893 -0.03528 -0.04549 3.09348 -0.00561 -3.11309 3.09287 -0.01462 0.97203 1.96284 -2.12700 -1.13619 0.01866 3.14080 -3.12029 0.00186 -0.02202 -3.12799 3.08525 -0.02072 0.01555 3.12149 -3.10652 -0.00058 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00002 0.00000 0.00002 -0.00000 0.00000 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 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-0.00003 0.00002 0.00001 -0.00010 0.00015 0.00002 -0.00009 0.00016 0.00002 -0.00009 0.00017 0.00009 -0.00031 0.00002 0.00011 -0.00029 0.00004 -0.00010 -0.00050 -0.00017 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00007 0.00007 0.00006 0.00016 0.00024 0.00048 0.00051 0.00032 0.00009 -0.00004 0.00004 0.00010 -0.00004 0.00005 -0.00002 -0.00015 -0.00007 0.00005 0.00016 -0.00006 0.00008 0.00019 -0.00003 0.00027 0.00038 0.00016 0.00001 -0.00017 -0.00037 -0.00010 -0.00034 -0.00004 0.00003 -0.00021 0.00023 0.00029 0.00005 0.00002 0.00008 -0.00015 0.00000 0.00005 -0.00008 0.00002 0.00007 -0.00006 -0.00018 -0.00013 -0.00027 -0.00004 -0.00008 -0.00008 -0.00005 -0.00009 -0.00008 0.00003 -0.00002 -0.00001 -0.00008 -0.00011 0.00043 -0.00015 -0.00018 0.00035 -0.00007 -0.00010 0.00044 0.00007 0.00006 -0.00022 0.00008 0.00007 -0.00021 -0.00021 -0.00022 -0.00050 0.00008 0.00003 -0.00005 -0.00001 -0.00006 -0.00013 0.00003 -0.00001 -0.00009 -0.00004 0.00012 0.00003 -0.00008 0.00008 -0.00002 -0.00013 0.00003 -0.00006 -0.00007 -0.00001 -0.00059 0.00065 0.00065 0.00080 0.00012 0.00008 0.00000 -0.00004 -0.00016 -0.00020 -0.00026 -0.00027 -0.00030 -0.00031 -0.00005 0.00002 0.00019 -0.00002 0.00005 0.00021 -0.00011 -0.00004 0.00013 -0.00008 0.00003 -0.00007 0.00004 0.00002 0.00001 0.00001 -0.00000 0.00009 0.00004 -0.00002 -0.00007 0.00006 0.00003 0.00018 0.00014 0.00004 -0.00001 0.00005 0.00000 -0.00004 -0.00007 0.00001 -0.00002 -0.00002 0.00001 0.00003 0.00005 3.28606 3.36641 3.36308 3.36807 4.08224 3.36394 3.28662 3.28720 3.29362 3.29135 6.76977 7.58806 6.59333 3.36960 3.36638 3.36382 3.36507 4.07988 3.36175 3.37915 3.36271 4.05583 3.37668 3.22408 3.36123 3.36886 4.08236 3.36177 3.36200 4.08452 3.37904 4.05600 3.37725 3.22391 3.37669 4.05623 3.22434 4.05586 3.22552 4.06958 3.36216 6.34186 6.20818 2.04275 2.51115 2.04652 2.05412 2.78185 4.05506 3.22629 2.63889 2.63540 2.61630 2.04648 2.62125 2.04663 2.62591 2.04490 2.62197 2.04502 2.04489 2.04252 1.85340 2.16646 1.85263 1.88806 2.12376 1.88841 1.88825 2.11919 2.12451 2.11967 1.95203 1.95228 2.14975 2.40447 2.49801 1.95435 1.69035 1.60125 1.82948 1.95199 2.18078 1.92228 1.54659 1.95220 1.67611 1.85118 2.44272 2.56110 2.46886 1.88749 0.80022 0.59453 1.85298 1.85116 2.16651 1.88552 1.88627 2.12467 1.88731 2.12599 2.12104 2.11979 2.19047 1.88390 1.81146 1.88452 2.09885 1.88559 2.18862 1.81277 2.09739 2.12736 1.85250 1.85248 2.17659 1.88893 1.88550 2.12787 2.11167 1.88935 2.11110 2.12748 1.88345 1.88838 2.12863 1.85092 1.85093 2.19206 1.88885 2.13663 2.09775 2.10295 1.88276 2.19087 1.81174 2.19016 1.88485 1.81189 2.09858 1.88539 2.09711 2.12680 1.88283 2.19009 1.81227 1.88434 2.19021 1.81163 1.88474 2.09905 2.09753 2.12716 1.88366 2.19074 1.81133 1.88456 2.09836 1.88442 2.19079 1.81111 2.09751 2.12688 1.88687 1.88224 2.12341 1.85047 2.16535 1.85124 2.12398 2.12782 1.88693 2.12067 1.50012 1.63223 1.76885 1.08397 2.11115 2.04496 2.12686 2.03057 2.07904 2.18429 2.01985 1.88285 2.18996 1.81049 1.88450 2.09925 1.88487 2.09802 2.18867 1.81214 2.12878 2.12372 2.09124 2.06815 2.10655 2.08424 2.09159 2.10887 2.07708 2.09723 2.09861 2.08663 2.09744 1.05926 1.56018 2.01803 2.09570 2.09055 2.09677 2.08753 2.09692 2.09818 2.02162 2.02238 2.04249 2.02204 2.04196 2.02246 2.04119 2.02189 2.04199 2.04269 -0.03700 1.13313 -2.03631 -2.12028 -3.06568 2.55475 -2.55831 0.55543 0.47147 -0.47393 -1.13707 0.03305 -3.13639 3.06283 2.11743 0.00328 -1.10411 2.62082 -2.58935 2.58645 0.02820 1.11034 0.00295 -2.55530 0.02144 2.66910 -1.03997 1.10907 -2.52645 0.04766 -2.58858 0.05908 2.63319 1.10397 -0.00153 -2.59027 -0.00338 -1.10888 2.58557 -2.58688 2.59081 0.00207 -0.01894 -2.66653 1.04216 -1.10758 2.52802 -0.04648 2.59054 -0.05705 -2.63155 0.03732 1.13653 -2.55756 -1.13203 -0.03282 2.55628 2.30504 -2.87895 -0.28985 2.55271 -2.63127 -0.04218 3.10893 -2.07506 0.51404 -0.03357 -1.13489 2.55797 1.13411 0.03279 -2.55753 3.13646 2.03514 -0.55518 -3.09519 2.08667 -0.50365 -2.62502 2.55684 -0.03348 -1.13387 -0.03329 2.56351 0.03498 1.13557 -2.55082 2.85375 -2.32885 0.26795 3.05330 -2.12930 0.46749 3.12692 -2.05568 0.54112 0.03370 -2.56085 1.13320 -1.13446 2.55417 -0.03496 2.62004 0.02549 -2.56365 2.19792 -0.39663 -2.98577 2.04074 -0.55381 3.14023 1.21820 -0.86175 -0.90674 -2.98669 -1.95493 2.24831 0.17481 -1.90514 2.74966 0.66971 -2.72245 1.48079 -2.17948 -0.08285 1.07050 -3.11605 0.02031 2.11695 2.17302 -2.01353 -1.01707 1.07957 2.55625 -1.63029 2.29956 -1.88699 -1.10427 0.00283 2.60384 0.00212 1.10922 -2.57296 2.58620 -2.58989 0.01112 -0.00377 1.10348 -2.61840 -1.10926 -0.00202 2.55929 2.58845 -2.58749 -0.02618 -0.02231 -2.66966 1.03901 -1.10763 2.52821 -0.04631 2.59008 -0.05727 -2.63179 0.01843 2.66721 -1.04260 1.10649 -2.52792 0.04546 -2.58885 0.05992 2.63330 2.66672 -2.53115 0.05018 0.02028 1.10559 -2.59626 -1.04232 0.04299 2.62432 0.00143 1.10564 -2.67825 2.67902 -2.49995 -0.00066 -1.10299 0.00122 2.50052 -1.10459 -0.02068 2.58987 2.53111 -2.66817 -0.05762 -0.04237 1.04154 -2.63110 -0.00084 -1.10472 2.67719 1.10283 -0.00105 -2.50232 -2.67855 2.50076 -0.00051 1.16378 -0.07933 -2.59923 0.07959 -1.16352 2.59976 -2.51920 2.52088 0.00098 -0.01882 -2.66729 1.04280 -1.10607 2.52865 -0.04445 2.59676 -0.05171 -2.62480 -0.00080 2.58625 -1.10736 1.10720 -2.58893 0.00065 -2.60196 -0.01491 2.57467 0.03488 -1.22773 2.55069 -2.47973 1.29956 -2.66781 -0.02061 1.04211 2.53094 -1.10505 -0.04233 -0.04561 2.60158 -2.61888 1.10426 -2.53174 0.04189 0.02010 2.66729 -1.04226 -2.61051 0.03668 2.61031 -1.64544 -0.37663 0.89688 -2.89134 2.14873 0.00055 -1.10422 2.67847 -2.67808 2.50034 -0.00016 1.10505 0.00028 -2.50022 1.10460 0.00003 -2.67678 0.00048 -1.10409 2.50228 -2.50022 2.67840 0.00159 -0.08158 1.16116 -2.60195 -1.16474 0.07799 2.59807 2.51898 -2.52147 -0.00139 -1.10469 -0.00084 2.67883 -0.00093 1.10293 -2.50060 2.50023 -2.67910 0.00056 0.08065 -1.16128 2.60102 1.16367 -0.07826 -2.59914 -2.51983 2.52142 0.00054 -0.07919 1.16270 -2.59926 -1.16306 0.07883 2.60006 2.52059 -2.52070 0.00052 0.02058 2.66695 -1.04093 1.10494 -2.53188 0.04343 -2.58595 0.06041 2.63572 -0.01639 -1.30052 0.53300 -0.34955 0.77006 -2.34917 1.54661 -1.58961 0.03378 -3.10245 -3.13124 0.01572 0.43557 -2.71928 -2.70081 0.42752 0.08000 -1.16187 2.60034 1.16339 -0.07849 -2.59946 -2.51979 2.52152 0.00054 -3.11581 0.06884 0.03888 -3.05967 3.10895 -0.03527 -0.04549 3.09348 -0.00552 -3.11305 3.09285 -0.01469 0.97209 1.96287 -2.12683 -1.13604 0.01870 3.14079 -3.12024 0.00186 -0.02207 -3.12806 3.08525 -0.02074 0.01553 3.12150 -3.10649 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000003 0.001491 0.000244 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.114975e-07 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 R43 R44 R45 R46 R47 R48 R49 R50 R51 R52 R53 R54 R55 R56 R57 R58 R59 R60 R61 R62 1 1 1 1 1 1 2 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 7 8 8 8 9 9 10 10 14 15 20 20 20 22 22 25 25 27 27 28 28 29 29 30 30 32 32 34 38 2 6 7 10 11 25 3 5 6 10 20 24 31 5 6 8 9 12 5 9 10 13 25 38 9 10 14 7 8 15 8 16 25 38 9 17 38 18 38 19 25 31 21 21 22 24 23 27 26 38 28 29 30 31 32 33 34 35 34 36 37 39 1.739 1.7814 1.7796 1.7822 2.1603 1.7801 1.7392 1.7396 1.743 1.7418 3.5819 4.015 3.4883 1.783 1.7813 1.78 1.7808 2.159 1.779 1.7881 1.7795 2.1462 1.7869 1.7061 1.7787 1.7828 2.1603 1.779 1.7791 2.1614 1.788 2.1463 1.7872 1.7061 1.7869 2.1465 1.7063 2.1463 1.7067 2.1535 1.7791 3.3566 3.2856 1.081 1.3288 1.0829 1.087 1.4721 2.1459 1.7072 1.3964 1.3946 1.3845 1.0829 1.3871 1.083 1.3896 1.0821 1.3875 1.0822 1.0821 1.0809 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 2 2 2 6 6 6 7 7 10 11 1 1 1 1 1 3 3 3 3 5 5 5 5 6 6 6 6 10 10 10 20 24 2 2 2 5 5 5 6 6 8 9 5 5 5 9 9 9 10 10 13 13 2 2 2 3 3 3 4 9 9 10 1 1 1 2 2 2 3 3 7 8 1 1 1 6 6 6 8 8 16 16 3 3 3 6 6 6 7 7 9 17 3 3 3 4 4 5 5 5 8 18 1 1 1 2 2 2 4 5 5 19 5 6 2 2 21 21 22 15 20 20 23 1 1 1 4 4 7 7 10 10 26 22 22 28 27 27 30 27 27 32 28 28 34 2 2 14 29 29 34 30 30 32 4 4 4 7 7 8 8 9 9 25 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 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 14 15 20 20 20 20 20 21 22 22 22 25 25 25 25 25 25 25 25 25 25 27 27 27 28 28 28 29 29 29 30 30 30 31 31 31 32 32 32 34 34 34 38 38 38 38 38 38 38 38 38 38 7 11 25 10 11 25 10 11 11 25 3 5 20 24 31 10 20 24 31 6 20 24 31 10 20 24 31 20 24 31 31 31 8 9 12 6 8 12 9 12 12 12 13 25 38 10 13 25 13 38 25 38 4 9 14 4 10 14 14 10 14 14 3 8 15 7 8 15 7 15 15 15 8 16 38 16 25 38 16 25 25 38 7 17 38 9 17 38 9 17 17 38 4 18 38 8 18 8 18 38 18 38 4 5 19 4 19 25 19 19 25 25 31 21 21 22 22 24 24 20 23 27 27 4 26 38 7 26 10 26 26 38 38 28 29 29 30 31 31 32 33 33 34 35 35 14 28 28 34 36 36 32 37 37 7 8 39 9 39 25 39 25 39 39 106.2008 124.1242 106.1562 108.183 121.6723 108.2039 108.1957 121.4099 121.7308 121.4478 111.8239 111.8434 123.1651 137.7568 143.1073 111.9621 96.8774 91.7844 104.8593 111.8306 124.9704 110.1605 88.6365 111.8416 96.0395 106.08 139.9707 146.7366 141.4476 108.1422 45.8521 34.0614 106.1796 106.0737 124.1166 108.0412 108.0821 121.7238 108.1419 121.8076 121.5299 121.454 125.5072 107.9376 103.7843 107.9747 120.2569 108.0293 125.4013 103.86 120.1732 121.8901 106.1469 106.1468 124.6994 108.2274 108.0252 121.9331 120.9826 108.2459 120.9679 121.8857 107.9068 108.1876 121.9682 106.0547 106.0533 125.6048 108.2159 122.4319 120.1802 120.4825 107.8732 125.5374 103.7992 125.4948 107.9935 103.8158 120.2374 108.0224 120.153 121.8473 107.8782 125.481 103.8317 107.969 125.4974 103.8042 107.9874 120.2741 120.1667 121.8731 107.9222 125.5071 103.779 107.982 120.2328 107.9649 125.5049 103.7728 120.1882 121.882 108.1112 107.8434 121.6598 106.032 124.0563 106.0766 121.6951 121.9192 108.1106 121.5047 85.9369 93.5002 101.3474 62.1076 120.9724 117.1675 121.8475 116.3371 119.1249 125.1409 115.7335 107.8804 125.4723 103.7345 107.979 120.2792 107.994 120.2041 125.4022 103.8305 121.9702 121.6746 119.8235 118.4977 120.6957 119.419 119.8397 120.8288 119.0082 120.1628 120.2417 119.5543 120.175 60.6917 89.403 115.6403 120.0745 119.7797 120.1364 119.6064 120.1452 120.2168 115.8318 115.8761 117.0325 115.8549 116.9849 115.8745 116.9526 115.8475 117.0059 117.0318 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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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 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1.6262 63.6105 0.1678 -146.3908 1.2196 152.9309 -59.5957 63.5431 -144.7456 2.7278 -148.3121 3.3992 150.8726 63.2598 -0.0801 -148.4064 -0.1914 -63.5313 148.1423 -148.2135 148.4466 0.1202 -1.0835 -152.7782 59.7161 -63.4637 144.8416 -2.6641 148.4332 -3.2614 -150.7671 2.1265 65.1123 -146.5521 -64.8542 -1.8684 146.4671 132.0571 -164.9571 -16.6216 146.253 -150.7612 -2.4257 178.1227 -118.8915 29.4441 -1.9095 -65.0104 146.5554 64.9815 1.8806 -146.5535 179.7216 116.6207 -31.8134 -177.313 119.5861 -28.848 -150.3749 146.5242 -1.91 -64.9603 -1.9051 146.8854 2.0028 65.058 -146.1515 163.4908 -133.4541 15.3365 174.9162 -122.0287 26.7619 179.1236 -117.8213 30.9693 1.9142 -146.7419 64.9134 -65.0029 146.341 -2.0038 150.1427 1.4867 -146.8581 125.962 -22.694 -171.0388 116.9454 -31.7107 179.9446 69.842 -49.3446 -51.9031 -171.0897 -111.9667 128.8466 10.0611 -109.1255 157.56 38.3733 -155.9612 84.8521 -124.8744 -4.7343 61.3241 -178.5358 1.1588 121.2989 124.5253 -115.3346 -58.2871 61.853 146.4545 -93.4054 131.7562 -108.1037 -63.2735 0.1559 149.1764 0.1248 63.5542 -147.4252 148.1825 -148.3881 0.6324 -0.2051 63.2298 -150.0346 -63.5501 -0.1152 146.6204 148.3072 -148.2579 -1.5223 -1.2728 -152.9681 59.5402 -63.4664 144.8383 -2.6534 148.4016 -3.2938 -150.7855 1.0533 152.7963 -59.7431 63.4035 -144.8534 2.6072 -148.3188 3.4242 150.8848 152.7855 -145.0283 2.8889 1.15 63.3362 -148.7466 -59.7286 2.4576 150.3748 0.075 63.3361 -153.4339 153.4973 -143.2416 -0.0116 -63.2005 0.0606 143.2906 -63.2816 -1.171 148.3981 145.0205 -152.8689 -3.2998 -2.4283 59.6823 -150.7486 -0.0419 -63.2886 153.3961 63.1931 -0.0536 -143.3688 -153.4684 143.2849 -0.0304 66.6794 -4.5391 -148.9334 4.559 -66.6596 148.9461 -144.3406 144.4409 0.0466 -1.0832 -152.8066 59.7471 -63.3789 144.8977 -2.5487 148.7895 -2.9339 -150.3803 -0.0468 148.1802 -63.4474 63.4385 -148.3345 0.0379 -149.0851 -0.8581 147.5143 1.9894 -70.3577 146.1161 -142.1073 74.4409 -152.8592 -1.1786 59.7061 145.0068 -63.3127 -2.428 -2.6122 149.0683 -150.0469 63.2662 -145.0671 2.4035 1.1469 152.8136 -59.7158 -149.587 2.0798 149.5503 -94.2776 -21.5694 51.4087 -165.6558 123.1328 0.0334 -63.2688 153.4767 -153.4554 143.2424 -0.0121 63.3136 0.0114 -143.2431 63.2887 -0.0012 -153.3634 0.0261 -63.2638 143.374 -143.2416 153.4685 0.1063 -4.6717 66.5342 -149.0763 -66.7321 4.4738 148.8633 144.3254 -144.4687 -0.0791 -63.2895 -0.0417 153.4611 -0.0445 63.2034 -143.2939 143.2567 -153.4955 0.0073 4.6167 -66.5401 149.0402 66.6684 -4.4884 -148.9081 -144.3639 144.4793 0.0596 -4.5419 66.616 -148.9238 -66.6381 4.5198 148.98 144.4172 -144.4249 0.0353 1.1816 152.7978 -59.6427 63.3135 -145.0702 2.4892 -148.1569 3.4594 151.0189 -0.9353 -74.5138 30.5725 -20.0646 44.0842 -134.6431 88.6073 -91.0827 1.9352 -177.7548 -179.3978 0.9122 24.9712 -155.7879 -154.7281 24.5128 4.5869 -66.5716 148.9777 66.6586 -4.4998 -148.9506 -144.3668 144.4747 0.024 -178.5179 3.9422 2.2315 -175.3085 178.1285 -2.0213 -2.6065 177.2436 -0.3213 -178.3671 177.2084 -0.8375 55.6931 112.4627 -121.8682 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0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2TZVPP (5D, 7F) 1445 A 1246 A 1246 2263 1445 185 184 7254.7685228619 39 39 39 1.00e+00 60 F 0.000000 1.739035 0.000000 2.880634 1.739247 0.000000 2.883507 2.812922 2.885898 0.000000 2.881287 1.739635 1.783033 1.779005 0.000000 1.781426 1.743046 1.781341 3.392434 2.884391 0.000000 1.779617 2.813934 2.884323 2.891097 3.391052 1.779011 0.000000 2.883954 2.813985 1.779959 2.891950 2.884021 1.779106 1.788011 0.000000 3.390675 2.812693 1.780782 1.788142 1.778722 2.884408 2.891943 1.786913 0.000000 1.782204 1.741809 2.885283 1.779497 1.782804 2.886380 2.885146 3.393782 2.885822 0.000000 2.160259 3.450503 4.853404 4.854996 4.855275 3.446944 3.441057 4.854493 5.550933 3.448572 0.000000 4.853141 3.449440 2.159022 4.855441 3.448047 3.448000 4.855310 3.442230 3.441664 4.856953 6.557657 0.000000 4.855870 4.832455 4.858954 2.146218 3.493751 5.534300 4.802782 4.804061 3.416315 3.492531 6.570220 6.571730 0.000000 4.860385 3.460053 3.452652 3.433436 2.160293 4.863679 5.551262 4.852835 3.432950 3.451674 6.570609 4.060995 4.139936 0.000000 3.452870 3.478018 3.460425 5.553381 4.874432 2.161405 3.420911 3.426107 4.854120 4.872351 4.060384 4.078749 7.693124 6.600578 0.000000 3.494857 4.834275 4.857233 4.802333 5.532996 3.493671 2.146337 3.415981 4.803960 4.856856 4.155476 6.572051 6.384447 7.691859 4.114423 0.000000 4.857457 4.834257 3.494404 4.803636 4.856258 3.493920 3.416726 2.146475 3.413985 5.535877 6.570912 4.157197 6.386748 6.565488 4.124047 3.950990 0.000000 5.532673 4.832366 3.495321 3.415939 3.493502 4.856477 4.803876 3.414151 2.146254 4.858058 7.692145 4.156404 3.950242 4.139161 6.565823 6.387071 3.944781 0.000000 3.441356 3.445697 4.852402 3.439649 3.446152 4.851771 4.848851 5.547309 4.852845 2.153533 4.048687 6.556858 4.156372 4.062645 6.577658 6.562991 7.688692 6.570072 0.000000 4.761216 3.581864 4.164936 6.320415 4.795713 4.145086 5.840359 5.550673 5.865916 5.128069 5.214072 3.882996 8.213037 5.304158 3.887828 7.387612 6.876100 7.431300 5.945744 0.000000 4.970170 3.939776 4.227189 6.666258 5.219711 4.041558 5.787604 5.409196 6.001154 5.610740 5.430282 3.735081 8.664322 5.956488 3.285633 7.135818 6.446227 7.514256 6.693516 1.080955 0.000000 4.070762 3.184691 4.290371 5.932689 4.601306 3.949713 5.440859 5.544904 5.847622 4.476552 4.164317 4.639391 7.792623 5.292917 3.941225 6.955974 7.134908 7.649643 5.015962 1.328837 2.100642 0.000000 3.710344 3.287967 4.473800 6.014315 4.922500 3.685114 5.048436 5.419281 5.997076 4.513242 3.408635 5.084551 7.960298 5.970767 3.393862 6.307312 6.953882 7.931878 5.154032 2.086480 2.414490 1.086987 0.000000 5.429762 4.015000 4.424939 6.563801 4.895005 4.799502 6.492210 6.000504 6.047627 5.485643 6.079860 3.797779 8.312236 4.958175 4.773413 8.188112 7.312066 7.397199 6.186025 1.082932 1.846667 2.111207 3.065338 0.000000 1.780061 2.813467 3.392511 1.786852 2.883700 2.885024 1.787218 2.892831 2.892767 1.779149 3.442061 5.551532 3.413815 4.852478 4.848655 3.413884 4.805252 4.804823 3.436199 6.305117 6.547921 5.687901 5.448943 6.820492 0.000000 3.493793 4.832210 5.534238 3.415286 4.856073 4.856235 3.414321 4.804948 4.805646 3.491913 4.154725 7.692526 3.947548 6.565698 6.555362 3.944887 6.389231 6.389983 4.149958 8.185361 8.460936 7.376784 7.001860 8.755266 2.145855 0.000000 4.335450 3.444640 4.817563 5.842932 4.564068 4.689380 5.940656 6.167063 6.108349 4.254580 4.359445 5.388617 7.434780 4.881201 5.172469 7.604796 7.992806 7.892366 4.168300 2.486893 3.464659 1.472063 2.176695 2.762236 5.734460 7.244312 0.000000 4.868811 3.641776 4.798841 5.667642 4.237660 5.159573 6.387161 6.354304 5.916683 4.286836 5.339901 5.191264 7.016223 3.947834 5.974090 8.270171 8.213694 7.456953 4.043798 3.012261 4.074934 2.505131 3.412245 2.786674 5.974251 7.555974 1.396406 0.000000 4.679189 4.252364 5.833324 6.405694 5.417432 5.427764 6.413432 6.976050 6.970995 4.673394 4.109880 6.670483 7.869766 5.837305 5.882686 7.884571 8.877312 8.868193 4.090336 3.691962 4.561578 2.480686 2.687685 4.083367 6.034439 7.190946 1.394589 2.398570 0.000000 5.653296 4.587449 5.813373 6.122501 4.890136 6.229828 7.239166 7.317453 6.656858 4.772414 6.008735 6.343786 7.111932 4.234986 7.232739 9.140206 9.276569 8.103748 3.897777 4.378801 5.448777 3.773706 4.571558 4.087736 6.517481 7.847971 2.416732 1.384492 2.769172 0.000000 4.989585 3.488334 4.278459 5.483668 3.860830 4.951595 6.300573 5.967198 5.445062 4.357320 5.820323 4.341530 6.862251 3.356594 5.791158 8.268184 7.701965 6.794363 4.514659 2.755489 3.754556 2.720014 3.727798 2.254565 6.022657 7.795549 2.146701 1.082949 3.379928 2.140480 0.000000 5.498586 5.092885 6.699523 6.819526 5.949041 6.460553 7.270053 7.870690 7.616748 5.130669 4.954663 7.607018 7.963156 6.041119 7.162707 8.800246 9.875867 9.425667 3.954249 4.873786 5.824181 3.760599 4.063029 5.063129 6.580994 7.505451 2.419013 2.772481 1.387101 2.400215 3.854380 0.000000 4.678673 4.572371 6.169364 6.801973 5.950497 5.453851 6.369930 7.114524 7.356952 5.040064 3.654652 7.082580 8.375687 6.661142 5.628416 7.589395 8.931959 9.355111 4.615517 3.953351 4.635806 2.672616 2.450768 4.565920 6.155313 7.184726 2.140724 3.378290 1.083027 3.851945 4.271633 2.146312 0.000000 5.948346 5.245148 6.699082 6.698025 5.724918 6.821530 7.657693 8.033312 7.483944 5.186139 5.853143 7.472066 7.607750 5.338173 7.763412 9.397664 10.066400 9.083321 3.865885 5.153722 6.197429 4.268925 4.837050 5.067113 6.817752 7.838063 2.797189 2.405326 2.403765 1.389566 3.384869 1.387486 3.386081 0.000000 6.297129 5.104150 6.122965 6.302798 5.056083 6.800152 7.774359 7.687487 6.803265 5.186554 6.888308 6.517302 7.047012 3.936118 7.943598 9.768375 9.614880 8.009716 4.292168 5.049347 6.107128 4.640116 5.507708 4.573630 6.961689 8.303672 3.392658 2.136758 3.850577 1.082113 2.457130 3.382709 4.933008 2.147901 0.000000 6.061335 5.907471 7.576475 7.485499 6.795974 7.183875 7.839107 8.618505 8.421382 5.778866 5.194056 8.601460 8.533350 6.979096 7.835878 9.208663 10.636553 10.281653 4.400377 5.800503 6.695417 4.621244 4.745782 6.066348 7.083436 7.736908 3.395833 3.854476 2.141549 3.383167 4.936015 1.082176 2.468760 2.145673 4.280176 0.000000 6.776162 6.139884 7.575022 7.286427 6.442661 7.755708 8.471330 8.881392 8.205419 5.865887 6.655599 8.387021 7.933116 5.867614 8.796944 10.206955 10.949768 9.715541 4.257545 6.216755 7.268186 5.351024 5.899833 6.071823 7.471593 8.303940 3.879264 3.385698 3.385531 2.147584 4.277418 2.146467 4.281504 1.082110 2.476987 2.475400 0.000000 2.743399 3.141917 2.744419 1.706147 2.742661 2.743225 1.706106 1.706286 1.706714 2.744474 4.738488 4.738772 3.374338 4.731323 4.723614 3.373720 3.374412 3.374716 4.734762 6.533884 6.609297 6.251070 6.117351 6.951978 1.707215 3.376195 6.530269 6.623258 7.123619 7.320761 6.391713 7.784381 7.310361 7.885222 7.633341 8.426011 8.590915 0.000000 3.693285 4.222775 3.693880 2.399056 3.692274 3.692180 2.398448 2.398227 2.399256 3.693974 5.536110 5.536073 3.440319 5.525545 5.512628 3.438378 3.438725 3.440193 5.532952 7.584654 7.611316 7.320750 7.151288 7.998289 2.400026 3.443146 7.602499 7.678611 8.157774 8.328084 7.435460 8.779960 8.318695 8.869592 8.597470 9.380054 9.528549 1.080858 0.000000 C9H9B11I10(1-,2) 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 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1496.0620000000001 AuxInfo=1/0/N:20,22,34,30,32,28,29,27;38,2,4,9,25,8,7,5,10,3,1,6,13,18,26,17,16,14,19,12,11,15/E:(4,5)(6,7);(3,4,5,6,7)(8,9,10,11,12)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3;1.6,2.5,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:39nB6B5B6B6B6B6B6B6B6B6IIIIIIIIIC3HC3HHB6IC3C3C3C3HC3HC3HHHC6H/rB:s1;s2;;s2s3s4;s1s2s3;s1s6;s3s6s7;s3s4s5s8;s1s2s4s5;s1;s3;s4;s5;s6;s7;s8;s9;s10;;s20;s20;s22;s20;s1s4s7s10;s25;s22;s27;s27;s28;s28;s29;s29;s30s32;s30;s32;s34;s4s7s8s9s25;s38;/rC:.5067,-1.4403,-.018;.6295,-.0642,-1.0741;-.8596,.8318,-1.1445;.2691,.9957,1.5065;.5259,1.4353,-.1981;-.8735,-.9458,-1.0299;-1.1327,-1.3914,.6727;-1.9807,.0192,-.0259;-1.1138,1.4946,.4887;1.3723,.0294,.4986;1.537,-3.3114,-.3407;-1.5696,1.8644,-2.9026;.8483,2.1801,3.2;1.5729,3.2473,-.7338;-1.6416,-2.2033,-2.6112;-2.2481,-3.0915,1.3602;-4.1213,.0257,-.1841;-2.2072,3.2824,.9521;3.5003,.0305,.8291;1.128,-.346,-4.6099;.1748,-.7444,-4.928;1.9288,-1.044,-3.8116;1.629,-2.0422,-3.5029;1.3874,.6482,-4.952;.2578,-.7876,1.6193;.8236,-1.7597,3.4467;3.2208,-.5734,-3.2857;3.5029,.7867,-3.1434;4.1914,-1.4981,-2.9014;4.736,1.2075,-2.6753;2.7332,1.5157,-3.3647;5.43,-1.078,-2.4395;3.9646,-2.5551,-2.9659;5.7097,.2769,-2.3337;4.9257,2.2652,-2.547;6.1705,-1.8102,-2.145;6.6685,.6072,-1.9561;-1.1884,.1092,1.4826;-1.8143,.1691,2.3618; 0.0360071 0.0342981 0.0317914 1 -3598.68178753 0.7568 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111111111 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. 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. 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 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.92D-13 1.00D-09 XBig12= 9.68D+02 5.62D+00. AX will form 39 AO Fock derivatives at one time. 118 vectors produced by pass 1 Test12= 3.92D-13 1.00D-09 XBig12= 1.61D+02 9.53D-01. 117 vectors produced by pass 2 Test12= 3.92D-13 1.00D-09 XBig12= 5.26D+00 1.67D-01. 117 vectors produced by pass 3 Test12= 3.92D-13 1.00D-09 XBig12= 2.29D-01 5.92D-02. 117 vectors produced by pass 4 Test12= 3.92D-13 1.00D-09 XBig12= 6.21D-03 1.02D-02. 117 vectors produced by pass 5 Test12= 3.92D-13 1.00D-09 XBig12= 1.20D-04 1.61D-03. 117 vectors produced by pass 6 Test12= 3.92D-13 1.00D-09 XBig12= 2.10D-06 1.23D-04. 111 vectors produced by pass 7 Test12= 3.92D-13 1.00D-09 XBig12= 2.44D-08 8.77D-06. 76 vectors produced by pass 8 Test12= 3.92D-13 1.00D-09 XBig12= 3.11D-10 1.09D-06. 42 vectors produced by pass 9 Test12= 3.92D-13 1.00D-09 XBig12= 3.96D-12 1.26D-07. 29 vectors produced by pass 10 Test12= 3.92D-13 1.00D-09 XBig12= 4.59D-13 2.15D-08. 12 vectors produced by pass 11 Test12= 3.92D-13 1.00D-09 XBig12= 2.18D-13 1.36D-08. 12 vectors produced by pass 12 Test12= 3.92D-13 1.00D-09 XBig12= 5.53D-13 1.80D-08. 12 vectors produced by pass 13 Test12= 3.92D-13 1.00D-09 XBig12= 7.60D-13 2.35D-08. 11 vectors produced by pass 14 Test12= 3.92D-13 1.00D-09 XBig12= 4.73D-13 1.72D-08. 8 vectors produced by pass 15 Test12= 3.92D-13 1.00D-09 XBig12= 4.83D-13 1.48D-08. 4 vectors produced by pass 16 Test12= 3.92D-13 1.00D-09 XBig12= 2.80D-13 1.62D-08. 4 vectors produced by pass 17 Test12= 3.92D-13 1.00D-09 XBig12= 2.39D-13 1.50D-08. 4 vectors produced by pass 18 Test12= 3.92D-13 1.00D-09 XBig12= 5.53D-13 1.85D-08. 4 vectors produced by pass 19 Test12= 3.92D-13 1.00D-09 XBig12= 3.34D-13 2.17D-08. 4 vectors produced by pass 20 Test12= 3.92D-13 1.00D-09 XBig12= 5.11D-13 2.06D-08. 4 vectors produced by pass 21 Test12= 3.92D-13 1.00D-09 XBig12= 4.24D-13 1.79D-08. 4 vectors produced by pass 22 Test12= 3.92D-13 1.00D-09 XBig12= 5.92D-13 1.91D-08. 4 vectors produced by pass 23 Test12= 3.92D-13 1.00D-09 XBig12= 5.47D-13 1.77D-08. 3 vectors produced by pass 24 Test12= 3.92D-13 1.00D-09 XBig12= 2.47D-13 1.31D-08. 3 vectors produced by pass 25 Test12= 3.92D-13 1.00D-09 XBig12= 2.75D-13 1.33D-08. 3 vectors produced by pass 26 Test12= 3.92D-13 1.00D-09 XBig12= 1.84D-13 1.09D-08. 3 vectors produced by pass 27 Test12= 3.92D-13 1.00D-09 XBig12= 3.91D-13 1.61D-08. 3 vectors produced by pass 28 Test12= 3.92D-13 1.00D-09 XBig12= 1.43D-13 9.16D-09. 3 vectors produced by pass 29 Test12= 3.92D-13 1.00D-09 XBig12= 2.75D-13 1.26D-08. 3 vectors produced by pass 30 Test12= 3.92D-13 1.00D-09 XBig12= 7.54D-14 7.55D-09. 3 vectors produced by pass 31 Test12= 3.92D-13 1.00D-09 XBig12= 4.22D-13 1.93D-08. 3 vectors produced by pass 32 Test12= 3.92D-13 1.00D-09 XBig12= 2.31D-13 1.50D-08. 3 vectors produced by pass 33 Test12= 3.92D-13 1.00D-09 XBig12= 2.58D-13 1.79D-08. 1 vectors produced by pass 34 Test12= 3.92D-13 1.00D-09 XBig12= 5.05D-14 4.83D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-14 Solved reduced A of dimension 1199 with 120 vectors. Isotropic polarizability for W= 0.000000 535.78 Bohr**3. 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-30.802 -30.713 61.516 -10.991 -10.959 21.95 -10.275 -10.245 20.519 2 B 11 0.4773 0.8234 0.3069 -0.1675 -0.2576 0.9516 0.8626 -0.5056 0.015 -0.015 -0.0116 0.0265 -2.562 -1.984 4.545 -0.914 -0.708 1.622 -0.854 -0.662 1.516 3 B 11 0.8375 0.5109 0.1937 -0.4177 0.8272 -0.3758 -0.3523 0.2338 0.9062 -0.0044 -0.0042 0.0086 -0.761 -0.712 1.473 -0.272 -0.254 0.526 -0.254 -0.237 0.491 4 B 11 0.7783 -0.273 0.5654 -0.6227 -0.4513 0.6392 -0.0807 0.8496 0.5213 -0.0148 -0.0116 0.0264 -2.534 -1.981 4.515 -0.904 -0.707 1.611 -0.845 -0.661 1.506 5 B 11 -0.4732 0.7878 -0.3942 -0.1611 0.3626 0.9179 0.8661 0.4979 -0.0447 -0.0149 -0.0116 0.0265 -2.554 -1.989 4.543 -0.911 -0.71 1.621 -0.852 -0.664 1.515 6 B 11 0.0226 0.9462 0.3228 0.7741 -0.2209 0.5932 -0.6326 -0.2365 0.7375 -0.0043 -0.0042 0.0085 -0.736 -0.712 1.447 -0.263 -0.254 0.516 -0.245 -0.237 0.483 7 B 11 0.6106 0.0282 0.7914 0.0132 0.9989 -0.0457 0.7918 -0.0383 -0.6095 -0.0044 -0.0042 0.0086 -0.746 -0.722 1.468 -0.266 -0.258 0.524 -0.249 -0.241 0.49 8 B 11 -0.1688 0.8271 -0.5361 0.7568 0.4572 0.4672 -0.6315 0.3268 0.7031 -0.0044 -0.0042 0.0086 -0.749 -0.717 1.466 -0.267 -0.256 0.523 -0.25 -0.239 0.489 9 B 11 0.0137 0.998 -0.0622 0.9202 -0.0369 -0.3897 0.3912 0.0519 0.9188 -0.0149 -0.0114 0.0263 -2.549 -1.955 4.503 -0.909 -0.697 1.607 -0.85 -0.652 1.502 10 B 11 -0.6245 -0.0661 0.7782 0.7223 0.3304 0.6076 -0.2973 0.9415 -0.1586 -0.0087 -0.0072 0.0159 -0.931 -0.773 1.704 -0.332 -0.276 0.608 -0.311 -0.258 0.568 11 I 127 0.7692 0.1498 -0.6212 0.2452 0.8285 0.5034 0.5901 -0.5395 0.6006 -0.0083 -0.0071 0.0154 -0.889 -0.768 1.657 -0.317 -0.274 0.591 -0.296 -0.256 0.553 12 I 127 0.956 0.2511 -0.152 -0.2927 0.8536 -0.4308 0.0215 0.4563 0.8895 -0.0025 -0.0025 0.005 -0.271 -0.269 0.54 -0.097 -0.096 0.193 -0.091 -0.09 0.18 13 I 127 -0.5101 0.1124 0.8527 0.8033 -0.2922 0.5191 0.3075 0.9497 0.0588 -0.0087 -0.0073 0.016 -0.934 -0.788 1.722 -0.333 -0.281 0.615 -0.312 -0.263 0.574 14 I 127 0.7794 -0.2739 -0.5634 -0.2035 0.7399 -0.6412 0.5925 0.6144 0.5209 -0.0073 -0.0071 0.0144 -0.789 -0.759 1.548 -0.282 -0.271 0.552 -0.263 -0.253 0.516 15 I 127 -0.6978 0.7151 0.0429 0.386 0.3249 0.8634 0.6035 0.619 -0.5027 -0.0025 -0.0024 0.0049 -0.269 -0.261 0.53 -0.096 -0.093 0.189 -0.09 -0.087 0.177 16 I 127 -0.1087 0.7845 -0.6106 0.1617 0.62 0.7678 0.9808 -0.0153 -0.1943 -0.0025 -0.0025 0.005 -0.271 -0.266 0.537 -0.097 -0.095 0.191 -0.09 -0.089 0.179 17 I 127 0.6208 0.7273 -0.2927 0.5056 -0.0861 0.8585 -0.5992 0.6809 0.4211 -0.0025 -0.0025 0.005 -0.27 -0.265 0.535 -0.096 -0.095 0.191 -0.09 -0.088 0.178 18 I 127 -0.5188 0.1079 0.8481 0.0298 0.9937 -0.1082 0.8544 0.0308 0.5187 -0.0089 -0.0073 0.0162 -0.958 -0.781 1.739 -0.342 -0.279 0.62 -0.319 -0.261 0.58 19 I 127 0.6395 0.7683 -0.0285 0.6861 -0.5536 0.472 -0.3469 0.3214 0.8811 -0.0196 -0.0179 0.0376 -2.636 -2.408 5.044 -0.941 -0.859 1.8 -0.879 -0.803 1.683 20 C 13 -0.2745 0.937 -0.216 0.9085 0.1791 -0.3775 0.3151 0.2998 0.9005 -0.0043 -0.0013 0.0056 -2.306 -0.698 3.005 -0.823 -0.249 1.072 -0.769 -0.233 1.002 21 H 1 0.6676 0.7272 -0.1593 0.7354 -0.6775 -0.0109 0.1159 0.1099 0.9872 -0.0024 -0.0018 0.0042 -0.326 -0.244 0.57 -0.116 -0.087 0.203 -0.109 -0.081 0.19 22 C 13 0.6954 0.6254 -0.3541 0.6776 -0.4062 0.6131 -0.2396 0.6663 0.7062 -0.0052 -0.0037 0.0088 -2.751 -1.96 4.711 -0.982 -0.699 1.681 -0.918 -0.654 1.571 23 H 1 0.9719 -0.107 0.2097 0.0336 0.9446 0.3265 -0.233 -0.3103 0.9216 -0.0044 -0.0013 0.0057 -2.368 -0.698 3.066 -0.845 -0.249 1.094 -0.79 -0.233 1.023 24 H 1 0.7718 -0.5939 0.2273 0.5221 0.7959 0.3067 -0.363 -0.118 0.9243 -0.0044 -0.0043 0.0087 -0.758 -0.729 1.487 -0.27 -0.26 0.531 -0.253 -0.243 0.496 25 B 11 0.994 -0.096 -0.0532 0.1085 0.9326 0.3441 0.0165 -0.3478 0.9374 -0.0025 -0.0025 0.005 -0.271 -0.268 0.539 -0.097 -0.096 0.192 -0.09 -0.089 0.18 26 I 127 0.3764 -0.637 0.6727 0.494 0.7523 0.4359 0.7837 -0.1683 -0.5979 -0.0064 -0.0059 0.0122 -0.854 -0.787 1.641 -0.305 -0.281 0.586 -0.285 -0.262 0.547 27 C 13 0.5366 -0.4952 0.6833 -0.0118 0.8052 0.5928 0.8437 0.3262 -0.4262 -0.0046 -0.0036 0.0082 -0.623 -0.478 1.101 -0.222 -0.171 0.393 -0.208 -0.159 0.367 28 C 13 0.1267 -0.2513 0.9596 0.4502 0.8766 0.1701 0.8839 -0.4104 -0.2242 -0.0034 -0.0013 0.0047 -0.459 -0.177 0.636 -0.164 -0.063 0.227 -0.153 -0.059 0.212 29 C 13 -0.4302 0.8382 -0.3352 0.2415 0.4646 0.852 0.8699 0.2856 -0.4022 -0.002 -0.0013 0.0034 -0.272 -0.181 0.452 -0.097 -0.064 0.161 -0.091 -0.06 0.151 30 C 13 -0.6884 0.7157 -0.118 0.3833 0.497 0.7785 -0.6158 -0.4906 0.6165 -0.0047 -0.0039 0.0086 -2.507 -2.056 4.563 -0.895 -0.734 1.628 -0.836 -0.686 1.522 31 H 1 0.2618 0.9589 0.1094 0.3018 -0.189 0.9345 0.9167 -0.2116 -0.3389 -0.0015 -8.0E-4 0.0023 -0.203 -0.112 0.315 -0.072 -0.04 0.112 -0.068 -0.037 0.105 32 C 13 0.6293 0.77 0.1054 0.2338 -0.3169 0.9192 0.7412 -0.5538 -0.3794 -0.0019 -0.0016 0.0035 -1.038 -0.83 1.868 -0.37 -0.296 0.667 -0.346 -0.277 0.623 33 H 1 -0.0168 0.113 0.9935 -0.1359 0.9841 -0.1142 0.9906 0.1369 0.0012 -0.0019 -5.0E-4 0.0024 -0.256 -0.062 0.318 -0.091 -0.022 0.113 -0.085 -0.021 0.106 34 C 13 -0.4716 0.8795 0.0638 0.2555 0.067 0.9645 0.844 0.4712 -0.2564 -0.0013 -0.0012 0.0024 -0.667 -0.621 1.288 -0.238 -0.222 0.46 -0.222 -0.207 0.43 35 H 1 0.3646 0.8313 0.4196 0.0045 -0.4521 0.8919 0.9312 -0.3233 -0.1686 -8.0E-4 -7.0E-4 0.0015 -0.413 -0.388 0.801 -0.147 -0.138 0.286 -0.138 -0.129 0.267 36 H 1 0.1124 0.2556 0.9602 -0.1492 0.9597 -0.238 0.9824 0.1165 -0.1461 -7.0E-4 -6.0E-4 0.0013 -0.354 -0.316 0.67 -0.126 -0.113 0.239 -0.118 -0.105 0.223 37 H 1 0.3956 0.8895 0.2288 0.709 -0.4541 0.5396 -0.5838 0.0513 0.8103 -0.0046 -0.0045 0.0091 -0.613 -0.602 1.216 -0.219 -0.215 0.434 -0.205 -0.201 0.406 38 C 13 -3.9936 -1.9685 -0.0004 -0.0002 0.0002 3.0810 18.1589 31.9162 38.9557 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.1259 31.9123 38.9374 47.6616 49.3197 50.5949 51.8413 56.1122 58.3599 59.7321 61.8182 65.5315 65.9693 66.8451 67.8363 69.3464 72.4663 79.1052 79.9236 80.7605 81.3861 86.0274 88.6654 123.7567 146.4706 146.7327 147.0680 147.3122 148.2919 153.4533 153.7935 212.9301 254.5306 312.3881 316.2343 318.1249 359.7990 374.5329 376.0904 414.3527 425.7044 475.0428 557.3218 558.1234 565.2156 580.7326 592.4046 593.2091 597.6252 632.8386 667.6392 682.2073 682.6318 698.7091 700.3068 716.8851 737.8049 738.5421 753.8328 754.4459 786.9163 794.7743 805.0226 821.6566 821.9962 826.6726 828.8058 848.0535 848.7832 870.4927 894.5989 922.1124 922.3641 927.4991 928.5280 941.7457 948.8269 952.9095 955.4761 963.2927 965.6375 1006.1916 1016.6274 1024.7347 1037.7413 1046.4918 1066.1545 1118.5744 1126.7795 1128.4661 1174.2723 1205.4930 1238.5551 1314.5402 1334.6801 1358.7967 1450.3791 1492.4882 1542.0115 1648.8923 1675.9392 1718.6257 3160.9311 3172.9397 3189.7182 3198.1748 3204.7748 3212.0170 3221.3130 3222.4611 3260.9128 6.2389 7.6922 6.8971 15.4063 73.8630 16.0182 60.3828 8.9521 48.5362 40.3365 23.6349 20.2894 69.9509 72.2783 18.7159 81.4692 9.1712 116.2064 101.6956 43.4680 50.7046 10.9624 11.9517 2.7023 102.2616 100.3016 106.0871 105.1613 107.4771 114.2377 112.7368 2.6770 2.5427 12.4882 8.4348 8.3985 11.1832 11.6658 11.7323 2.8771 2.9362 3.2091 11.0331 11.0331 3.1527 9.6369 8.6811 8.6741 11.0033 6.2284 1.8532 11.1269 11.1036 10.7867 10.9216 1.4870 11.0100 11.0028 8.8265 8.8661 9.6660 3.2732 2.1133 11.0052 10.9893 10.6097 10.5947 10.8992 11.0819 1.2595 8.6928 4.9498 4.8812 10.9676 10.9736 10.1335 1.4358 8.0318 7.6933 8.1884 1.4161 1.3776 1.6437 2.9947 1.2238 1.5540 1.8637 1.4891 1.3371 1.3309 1.1378 1.1207 2.3459 2.5424 1.9230 1.3271 1.2590 2.2326 2.3828 5.6755 5.9257 4.9593 1.0856 1.0647 1.0848 1.0874 1.0910 1.0949 1.0984 1.0900 1.1154 0.0012 0.0046 0.0062 0.0206 0.1059 0.0242 0.0956 0.0166 0.0974 0.0848 0.0532 0.0513 0.1794 0.1903 0.0507 0.2308 0.0284 0.4284 0.3827 0.1670 0.1979 0.0478 0.0554 0.0244 1.2926 1.2724 1.3519 1.3446 1.3925 1.5849 1.5711 0.0715 0.0971 0.7180 0.4970 0.5008 0.8530 0.9641 0.9777 0.2910 0.3135 0.4267 2.0191 2.0249 0.5934 1.9149 1.7950 1.7984 2.3154 1.4696 0.4867 3.0511 3.0485 3.1026 3.1558 0.4503 3.5312 3.5359 2.9552 2.9733 3.5266 1.2182 0.8069 4.3775 4.3748 4.2719 4.2879 4.6184 4.7039 0.5623 4.0989 2.4797 2.4467 5.5589 5.5743 5.2952 0.7616 4.2970 4.1381 4.4768 0.7780 0.8217 1.0009 1.8528 0.7765 1.0027 1.2482 1.0977 1.0002 0.9985 0.9244 0.9596 2.1203 2.5884 2.0183 1.4436 1.5604 2.9301 3.3382 9.0916 9.8064 8.6305 6.3905 6.3156 6.5031 6.5528 6.6019 6.6555 6.7155 6.6691 6.9880 0.0270 0.0315 0.0401 0.0111 0.0009 0.0159 0.0010 0.0114 0.0131 0.0138 0.0314 0.0203 0.0027 0.0004 0.0007 0.0004 0.0052 0.0013 0.0049 0.1712 0.1772 0.1079 0.0335 0.0083 0.0304 0.0204 0.0007 0.0014 0.0154 0.0002 0.0039 1.3222 1.6026 3.5950 0.2610 0.3252 0.0115 12.9972 12.6575 0.5886 4.6651 11.7317 0.0056 0.0022 4.8948 2.5797 1.0555 1.1215 0.0093 0.0763 1.8084 0.0226 0.0338 0.1356 0.0858 60.5087 0.0113 0.0336 3.7252 3.6261 52.1705 10.3041 32.3690 0.0058 0.0062 0.1044 0.0662 0.0098 0.1214 3.6790 45.7840 54.2700 63.2316 0.4711 0.4135 116.6046 15.8715 160.7850 149.2852 52.4446 49.0620 0.2774 0.1494 0.1418 20.3980 8.9383 2.0540 3.3861 59.5646 58.5616 0.1334 0.3451 0.7209 1.8774 0.2784 0.6109 5.6311 3.1279 9.2949 2.1587 2.5367 3.7865 3.8786 2.3937 1.1095 1.5998 9.3690 18.4461 13.2635 16.9235 3.2711 0.00 -0.01 0.01 0.01 -0.02 0.01 0.02 -0.01 -0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.01 -0.01 0.00 -0.00 -0.00 0.00 0.01 0.00 -0.01 0.01 -0.00 -0.01 0.01 -0.02 0.01 -0.00 -0.02 0.01 0.05 -0.02 -0.02 0.00 -0.01 0.00 0.02 -0.01 0.02 -0.00 -0.02 0.02 -0.02 0.01 0.01 0.01 0.01 -0.02 0.02 0.01 -0.02 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0.766238 1.764328 4 0.486699e+01 0.687260 1.582475 5 0.472147e+01 0.674078 1.552121 6 0.461609e+01 0.664274 1.529548 7 0.451812e+01 0.654957 1.508095 8 0.421558e+01 0.624857 1.438787 9 0.407424e+01 0.610047 1.404685 10 0.399322e+01 0.601323 1.384598 11 0.387698e+01 0.588494 1.355057 12 0.368852e+01 0.566853 1.305227 13 0.366771e+01 0.564395 1.299568 14 0.362690e+01 0.559536 1.288380 15 0.358201e+01 0.554126 1.275923 16 0.351609e+01 0.546060 1.257349 17 0.338868e+01 0.530031 1.220442 18 0.315134e+01 0.498495 1.147828 19 0.312484e+01 0.494828 1.139384 20 0.309831e+01 0.491125 1.130857 21 0.307884e+01 0.488386 1.124551 22 0.294332e+01 0.468837 1.079537 23 0.287270e+01 0.458291 1.055253 24 0.222393e+01 0.347120 0.799274 25 0.197320e+01 0.295172 0.679659 26 0.197078e+01 0.294638 0.678429 27 0.196769e+01 0.293957 0.676861 28 0.196545e+01 0.293462 0.675721 29 0.195654e+01 0.291489 0.671178 30 0.191156e+01 0.281388 0.647920 31 0.190871e+01 0.280739 0.646426 32 0.155736e+01 0.192390 0.442994 33 0.141402e+01 0.150454 0.346434 34 0.128447e+01 0.108722 0.250343 35 0.127778e+01 0.106457 0.245125 36 0.127457e+01 0.105362 0.242606 37 0.121385e+01 0.084165 0.193798 38 0.119629e+01 0.077837 0.179227 39 0.119454e+01 0.077200 0.177759 40 0.115660e+01 0.063184 0.145486 41 0.114703e+01 0.059574 0.137173 42 0.111238e+01 0.046251 0.106498 43 0.107287e+01 0.030546 0.070334 44 0.107256e+01 0.030424 0.070053 45 0.106995e+01 0.029365 0.067614 46 0.106458e+01 0.027178 0.062580 47 0.106083e+01 0.025645 0.059050 48 0.106058e+01 0.025543 0.058814 49 0.105922e+01 0.024988 0.057538 0.200000e+01 0.301030 0.693147 0.229985e+10 9.361700 21.556111 0.138511e+09 8.141484 18.746459 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3348 0.0901 1.2481 1.2954 -418.3805 -417.7998 -418.9008 0.0494 -0.0897 -0.6100 -0.0202 0.5606 -0.5404 0.0494 -0.0897 -0.6100 -168.9986 10.2028 210.4952 -40.0991 5.5301 93.3378 -110.2718 14.5434 43.9749 -4.8025 -13869.2125 -10762.4438 -11162.8402 45.2906 810.2644 35.6038 -50.8522 917.2617 -127.8002 -4050.2093 -4409.7234 -3586.5831 -29.6782 167.1891 46.8356 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