Gaussian 16 GINC-PAUL11 MR11XIBY Title AS64L-G16RevC.01 27-Mar-2025 Gaussian 16 3-Jul-2019 AS64L-G16RevC.01 32 32 192 193 1135 (5D, 7F) def2TZVPP 90 90 C1[X(C4H5B11I12)] C1[X(C4H5B11I12)] UM062X def2TZVPP FTS # opt=(ts,noeigentest,calcfc,maxstep=3) freq=noraman m062x/def2tzvpp pop=npa empiricaldispersion=gd3 scf=(maxconventionalcycles=150,xqc) guess=mix 1689.8174399999996 -1 2 AuxInfo=1/0/N:19,21,28,30;29,1,5,9,2,4,6,24,7,3,8,26,10,14,18,11,13,15,25,16,12,17,27/E:;(2,3,4,5,6)(7,8,9,10,11)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3;1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:32nB6B6B6B6B6B6B6B6B6IIIIIIIIIC3HC3HHB6IB6ICC5IHH/rB:;;s2s3;s1s2;s1s5;s2s5s6;s2s3s4s7;s1s3s4;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s19;s19;s21;s19;s1s3s6s9;s24;s3s6s7s8s24;s26;s21;s1s2s4s5s9;s28;s28;s28;/rC:.1431,1.4712,.6251;-.0035,-1.3971,.9012;-.6144,-.1605,-1.6483;.6471,-1.0285,-.7188;-.3207,.1498,1.7332;-1.5837,1.032,.8236;-1.6746,-.7579,.9947;-1.0725,-1.494,-.5322;.7335,.7439,-.8936;1.0626,3.2674,1.394;.7136,-3.1076,2.0073;-.7555,-.3644,-3.7904;2.1638,-2.2893,-1.5974;-.0214,.3329,3.8645;-2.957,2.3546,1.8312;-3.1649,-1.7213,2.2201;-1.7935,-3.3946,-1.2515;2.3184,1.6751,-2.0296;3.2014,.0073,1.8183;2.6383,.6781,2.4699;4.0548,.5011,.9035;4.1286,1.5843,.7643;3.1141,-1.0688,1.9989;-.9292,1.4007,-.8094;-1.4714,3.1931,-1.8793;-2.0403,.0142,-.5789;-4.047,.0368,-1.3787;4.9055,-.3492,.0398;.906,-.0203,.5945;7.0227,-.0379,.5131;4.7301,-1.4192,.1859;4.8356,-.0874,-1.0219; /software/all/Gaussian/g16.C02/bin/g16 /home/sc.uni-leipzig.de/hk42dyvu/Software/linux64load_C01_GeForce/l1.exe "/work/mr11xiby-G16-12965911/Gau-4030963.inp" -scrdir="/work/mr11xiby-G16-12965911/" Mem=382GB CPU=0-127 Chk=/home/sc.uni-leipzig.de/mr11xiby/g16/chk/CB11I11_Allyliodid_DB_rad_PRC_TS_M # opt=(ts,noeigentest,calcfc,maxstep=3) freq=noraman m062x/def2tzvpp p 1/5=1,8=3,10=4,11=1,18=20,26=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=2,74=-55,124=31,140=1/1,2,3 4/13=-1/1 5/5=2,8=3,13=1,38=5,85=150/2,8 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1,40=-1/1,7 7/10=1,25=1/1,2,3,16 1/5=1,8=3,10=4,11=1,18=20,26=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 1/5=1,8=3,11=1,18=20,26=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 C29 and C19 Dist= 4.92D+00. Add virtual bond connecting atoms C29 and H20 Dist= 5.00D+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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 19 19 19 19 20 21 21 24 24 26 28 28 28 5 6 9 10 24 29 4 5 7 8 11 29 4 8 9 12 24 26 8 9 13 29 6 7 14 29 7 15 24 26 8 16 26 17 26 18 24 29 20 21 23 29 29 22 28 25 26 27 30 31 32 1.7859 1.7928 1.7844 2.1594 1.7924 1.6756 1.7843 1.7848 1.7916 1.7908 2.1595 1.6783 1.7913 1.7983 1.7901 2.1564 1.8 1.7909 1.7912 1.7831 2.1591 1.6758 1.7891 1.7894 2.16 1.6824 1.8004 2.1564 1.7975 1.7921 1.7988 2.1565 1.7906 2.1564 1.7926 2.1609 1.7897 1.6817 1.0916 1.3449 1.0946 2.6015 2.6469 1.0946 1.4808 2.1567 1.7917 2.1603 2.1917 1.0941 1.0957 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 9 10 10 24 4 4 4 5 5 7 7 8 8 11 4 4 4 8 8 8 9 9 12 12 2 2 2 3 3 8 8 8 9 13 1 1 1 2 2 6 6 7 7 14 1 1 1 5 5 5 7 7 15 15 2 2 2 5 5 5 6 6 8 16 2 2 2 3 3 4 4 4 7 17 1 1 1 3 3 4 4 18 18 24 20 20 21 21 23 19 19 22 1 1 1 3 3 6 6 9 9 25 3 3 3 6 6 7 7 8 8 24 21 21 21 30 30 31 1 1 1 1 2 2 2 4 4 4 5 5 5 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 19 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 9 10 24 9 10 29 10 24 29 29 5 7 11 8 11 11 29 11 29 29 12 24 26 9 12 24 12 26 24 26 3 9 13 13 29 9 13 29 13 29 2 7 14 6 14 14 29 14 29 29 7 15 26 15 24 26 15 24 24 26 6 16 26 8 16 26 8 16 16 26 3 17 26 7 17 7 17 26 17 26 3 4 18 18 29 18 24 24 29 29 21 23 23 29 29 22 28 28 3 25 26 6 25 9 25 25 26 26 6 7 27 8 27 24 27 24 27 27 30 31 32 31 32 32 2 4 19 20 9 19 20 5 19 20 9 19 20 19 20 108.2043 120.3413 108.1846 108.2433 125.0658 102.8539 120.0801 124.9239 123.5768 102.8688 108.001 108.2863 120.5029 108.2947 120.4485 124.4429 102.8442 124.4248 102.8016 124.296 121.0442 107.5561 107.3459 107.7457 121.9869 108.0195 121.0557 107.3705 122.2446 123.3839 108.3277 108.1797 120.332 124.5058 102.937 108.3633 124.405 102.8846 120.4284 124.1734 107.8131 108.4064 120.8975 108.413 120.5834 123.8962 102.7356 123.7157 102.7703 125.126 107.6183 120.9879 107.3323 120.958 107.8174 107.3179 122.2206 107.9775 122.0462 123.4887 107.6193 120.9867 107.3681 107.737 120.9938 107.3698 108.0148 122.2099 122.0591 123.423 107.7345 120.9529 107.3171 107.9773 122.123 107.6636 121.0158 107.2759 122.1375 123.527 108.397 107.7998 120.9619 123.2528 102.7494 121.027 108.3688 123.2274 125.8612 102.7324 120.5082 117.676 121.5863 104.1081 89.8126 119.5141 123.3977 117.0819 107.6073 120.9782 107.3694 108.0106 122.2477 107.8045 121.978 121.0113 107.3495 123.4397 108.6528 108.6673 121.3027 108.6551 121.3629 108.6652 121.3061 108.6395 121.3301 121.3548 110.3318 113.0548 113.0411 105.3587 103.7028 110.6614 118.697 118.6552 112.5621 92.8754 118.6165 113.6328 116.2075 118.595 120.7551 144.5989 118.5684 108.8989 88.3381 120.1274 125.0404 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 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 9 9 9 10 10 10 24 24 24 9 9 9 10 10 10 29 29 29 5 5 5 6 6 6 10 10 10 5 5 5 10 10 10 29 29 29 6 6 6 6 10 10 10 10 24 24 24 24 5 5 5 7 7 7 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 11 11 11 29 29 29 5 5 5 11 11 11 29 29 29 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 24 24 24 26 26 26 9 9 9 12 12 12 24 24 24 8 8 8 12 12 12 26 26 26 4 4 4 8 8 8 12 12 12 4 4 4 9 9 9 12 12 12 9 9 9 13 13 13 29 29 29 2 2 2 8 8 8 13 13 13 3 3 3 3 8 8 8 8 13 13 13 13 2 2 2 14 14 14 29 29 29 1 1 1 14 14 14 29 29 29 6 6 6 6 7 7 7 7 14 14 14 14 1 1 1 15 15 15 24 24 24 5 5 5 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 5 5 5 6 6 6 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 17 17 17 4 4 4 18 18 18 29 29 29 3 3 3 3 18 18 18 18 24 24 24 24 20 20 23 23 29 29 21 21 21 21 21 23 23 23 23 23 19 19 19 22 22 22 1 1 1 9 9 9 25 25 25 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 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 29 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 29 29 29 29 29 29 29 29 29 29 29 29 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 29 29 29 29 29 29 29 29 29 29 29 29 7 7 7 7 7 7 7 7 7 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 29 28 28 28 28 28 28 26 26 26 26 26 26 26 26 26 2 7 14 2 7 14 2 7 14 7 15 26 7 15 26 7 15 26 3 4 18 3 4 18 3 4 18 3 25 26 3 25 26 3 25 26 2 4 19 20 2 4 19 20 2 4 19 20 3 9 13 3 9 13 3 9 13 1 6 14 1 6 14 1 6 14 6 16 26 6 16 26 6 16 26 3 17 26 3 17 26 3 17 26 1 9 19 20 1 9 19 20 1 9 19 20 2 13 29 2 13 29 2 13 29 2 7 17 2 7 17 2 7 17 1 18 29 1 18 29 1 18 29 1 6 25 1 6 25 1 6 25 6 7 27 6 7 27 6 7 27 7 17 26 7 17 26 7 17 26 1 18 24 1 18 24 1 18 24 1 5 19 20 1 5 19 20 1 5 19 20 15 24 26 15 24 26 15 24 26 8 16 26 8 16 26 8 16 26 4 9 19 20 4 9 19 20 4 9 19 20 2 8 16 2 8 16 2 8 16 3 9 25 3 9 25 3 9 25 3 8 27 3 8 27 3 8 27 3 4 17 3 4 17 3 4 17 3 24 27 3 24 27 3 24 27 6 24 27 6 24 27 6 24 27 6 25 26 6 25 26 6 25 26 2 5 19 20 2 5 19 20 2 5 19 20 22 28 22 28 22 28 1 2 4 5 9 1 2 4 5 9 30 31 32 30 31 32 7 8 27 7 8 27 7 8 27 0.448 -63.2063 145.0432 -143.0509 153.2948 1.5443 64.0146 0.3603 -151.3902 63.6056 -148.9063 0.5993 -145.215 2.2732 151.7788 3.3501 150.8383 -59.6561 63.2003 -0.459 -145.9396 -0.3163 -63.9756 150.5438 -153.1885 143.1523 -2.3284 -63.6747 148.8174 -0.6377 144.9413 -2.5666 -152.0217 -3.4255 -150.9334 59.6115 -6.3351 68.3153 -142.5821 -128.4483 142.8438 -142.5058 6.5969 20.7307 -68.2305 6.4199 155.5226 169.6564 -63.6673 -0.0181 144.054 -0.1269 63.5223 -152.4057 152.2503 -144.1005 -0.0284 -0.2651 63.4237 -144.9927 -63.9052 -0.2165 151.3671 143.8405 -152.4707 -0.8871 -63.4121 149.1207 -0.3125 145.5611 -1.9061 -151.3393 -3.4374 -150.9047 59.6622 63.4863 -149.0794 0.42 -145.628 1.8062 151.3056 3.2691 150.7034 -59.7972 6.3727 -68.1832 142.179 115.8353 68.3637 -6.1922 -155.83 177.8263 -142.6861 142.758 -6.8798 -33.2235 -148.8945 1.9481 150.9606 63.5853 -145.5721 3.4404 0.5162 151.3588 -59.6287 0.0779 63.3287 -146.8936 147.057 -149.6922 0.0855 -63.1002 0.1506 149.9283 -63.2726 146.6823 -3.3835 149.3797 -0.6654 -150.7311 -0.0918 -150.1369 59.7974 -0.0091 -63.2841 146.9963 63.1973 -0.0777 -149.7974 -147.0541 149.6709 -0.0487 63.352 -0.7133 -148.6363 0.4666 -63.5987 148.4783 -148.1243 147.8104 -0.1126 -63.5422 149.0136 -0.5181 145.518 -1.9262 -151.4579 -3.2457 -150.6899 59.7784 0.2944 145.7482 -63.3823 63.959 -150.5873 0.2823 -143.7366 1.7171 152.5867 -6.4298 68.1548 -152.9388 -156.6111 -68.422 6.1627 145.069 141.3967 142.7187 -142.6966 -3.7903 -7.4626 149.3594 -63.2127 -0.0729 -1.066 146.3619 -150.4982 -150.6666 -3.2387 59.9011 63.2337 -149.3884 0.0594 -145.9931 1.3848 150.8326 3.381 150.759 -59.7932 -68.3239 6.1031 148.334 135.7628 -6.2189 68.2081 -149.5609 -162.1321 142.5765 -142.9965 -0.7655 -13.3367 0.0593 -63.1264 147.042 -146.9409 149.8735 0.0419 63.3036 0.1179 -149.7137 63.1574 -0.0491 -147.0243 -0.0249 -63.2314 149.7934 -149.8443 146.9492 -0.026 -0.6593 63.3044 -148.6481 -63.6284 0.3353 148.3828 147.8997 -148.1366 -0.0891 -63.3231 -0.0958 146.9045 -0.1659 63.0614 -149.9384 149.7207 -147.052 -0.0518 0.636 -63.4205 148.5577 63.5983 -0.4582 -148.48 -147.8739 148.0696 0.0478 -0.4672 63.4556 -148.5272 -63.3621 0.5607 148.5779 148.057 -148.0202 -0.003 63.2331 -149.4095 0.0655 -146.6799 0.6775 150.1525 3.3166 150.674 -59.851 6.239 -68.1967 153.8679 -178.1653 -142.77 142.7944 4.859 32.8258 68.3034 -6.1323 -144.0677 -116.1009 -4.4559 176.4852 -178.8226 2.1185 82.5169 -96.542 -82.3604 139.1029 66.0149 -151.5748 -10.0316 155.0069 16.4702 -56.6179 85.7924 -132.6643 -114.6821 3.0075 129.7154 66.2378 -176.0726 -49.3648 0.6782 -63.3106 148.6815 63.5997 -0.3892 -148.397 -147.8446 148.1665 0.1587 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 1323 A 1135 A 2158 1323 7690.7736402145 32 1.00e+00 60 F Berny optimization. saddle point Step number 9 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.01512 0.00151 0.00338 0.00553 0.00856 0.01096 0.01103 0.01166 0.01284 0.01300 0.01353 0.01405 0.01428 0.01439 0.01464 0.01475 0.01670 0.01720 0.01916 0.01940 0.01961 0.01987 0.02014 0.02046 0.02069 0.02118 0.02155 0.02170 0.02227 0.02293 0.02332 0.02374 0.02398 0.02480 0.02512 0.02644 0.02696 0.02785 0.02864 0.02981 0.03216 0.03290 0.03311 0.03485 0.03636 0.03649 0.03651 0.03658 0.04212 0.04905 0.05985 0.06108 0.06405 0.06645 0.06798 0.06873 0.06904 0.06978 0.07123 0.08352 0.08690 0.08741 0.08839 0.08958 0.09307 0.10700 0.11378 0.13574 0.14330 0.14644 0.14696 0.14717 0.14727 0.14818 0.14849 0.14877 0.14960 0.15011 0.15030 0.15217 0.15580 0.18430 0.19024 0.27335 0.32403 0.33626 0.33992 0.34099 0.34411 0.57247 2.827427676e-10 0.00000000e+00 Linear search 1 2 0.00001629 0.00000000 0.00000000 0.00000000 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 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 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 3.36560 3.37487 3.36215 4.06388 3.37433 3.16512 3.36228 3.36324 3.37255 3.37101 4.06422 3.17141 3.37208 3.38485 3.36909 4.05841 3.38866 3.37103 3.37159 3.35998 4.06368 3.16494 3.36804 3.36859 4.06542 3.17899 3.38894 4.05811 3.38351 3.37373 3.38589 4.05854 3.37039 4.05775 3.37466 4.06710 3.36848 3.17689 2.04297 2.53339 2.04873 4.76472 4.89417 2.04873 2.78976 4.05831 3.37247 4.06442 4.10805 2.04751 2.05062 1.88868 2.10119 1.88763 1.88846 2.18200 1.79899 2.09650 2.17934 2.15357 1.79912 1.88473 1.88909 2.10504 1.88956 2.10374 2.16921 1.79848 2.16888 1.79751 2.16889 2.11222 1.87794 1.87408 1.88146 2.12899 1.88533 2.11226 1.87439 2.13343 2.15309 1.89025 1.88842 2.10046 2.17240 1.80045 1.89061 2.17036 1.79972 2.10281 2.16362 1.88166 1.89124 2.11205 1.89164 2.10537 2.16039 1.79644 2.15673 1.79717 2.18273 1.87915 2.11135 1.87380 2.11100 1.88288 1.87363 2.13323 1.88444 2.12956 2.15450 1.87931 2.11143 1.87478 1.88130 2.11157 1.87476 1.88542 2.13257 2.13003 2.15301 1.88146 2.11094 1.87367 1.88449 2.13075 1.87985 2.11180 1.87281 2.13192 2.15515 1.89172 1.88126 2.11251 2.14884 1.79711 2.11332 1.89112 2.14864 2.19483 1.79698 2.10463 2.05171 2.11802 1.83060 1.57609 2.09027 2.15090 2.04197 1.87876 2.11156 1.87452 1.88510 2.13334 1.88235 2.12876 2.11197 1.87406 2.15346 1.89634 1.89650 2.11713 1.89625 2.11822 1.89656 2.11729 1.89614 2.11776 2.11790 1.91077 1.97410 1.97705 1.84252 1.81184 1.93522 2.06302 2.06261 1.96912 1.62182 2.06175 1.98887 2.02871 2.06120 2.11364 2.53584 2.06080 1.90543 1.53860 2.10217 2.19127 0.00817 -1.10198 2.53601 -2.49896 2.67408 0.02888 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-0.00002 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00005 0.00005 0.00005 0.00004 0.00004 0.00004 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 3.36560 3.37487 3.36215 4.06388 3.37433 3.16512 3.36228 3.36324 3.37255 3.37101 4.06422 3.17141 3.37208 3.38485 3.36909 4.05841 3.38866 3.37103 3.37159 3.35998 4.06368 3.16494 3.36804 3.36859 4.06542 3.17900 3.38894 4.05812 3.38351 3.37373 3.38589 4.05855 3.37039 4.05776 3.37467 4.06710 3.36848 3.17690 2.04297 2.53340 2.04873 4.76461 4.89415 2.04873 2.78976 4.05831 3.37247 4.06442 4.10806 2.04751 2.05062 1.88868 2.10119 1.88763 1.88846 2.18200 1.79899 2.09650 2.17934 2.15357 1.79912 1.88473 1.88909 2.10504 1.88956 2.10374 2.16921 1.79848 2.16888 1.79751 2.16889 2.11222 1.87794 1.87408 1.88146 2.12899 1.88533 2.11226 1.87439 2.13343 2.15308 1.89025 1.88842 2.10046 2.17239 1.80045 1.89061 2.17036 1.79973 2.10281 2.16363 1.88166 1.89124 2.11205 1.89164 2.10537 2.16039 1.79644 2.15672 1.79717 2.18274 1.87915 2.11135 1.87380 2.11100 1.88288 1.87363 2.13323 1.88444 2.12956 2.15449 1.87931 2.11143 1.87478 1.88130 2.11157 1.87476 1.88542 2.13257 2.13003 2.15301 1.88146 2.11094 1.87367 1.88449 2.13075 1.87985 2.11180 1.87281 2.13192 2.15515 1.89172 1.88126 2.11251 2.14884 1.79711 2.11332 1.89112 2.14864 2.19483 1.79698 2.10464 2.05170 2.11802 1.83060 1.57609 2.09027 2.15089 2.04198 1.87876 2.11156 1.87452 1.88510 2.13334 1.88235 2.12876 2.11197 1.87406 2.15346 1.89634 1.89650 2.11713 1.89625 2.11822 1.89656 2.11729 1.89613 2.11776 2.11790 1.91077 1.97409 1.97705 1.84251 1.81184 1.93522 2.06302 2.06261 1.96911 1.62181 2.06175 1.98887 2.02870 2.06120 2.11366 2.53586 2.06080 1.90542 1.53858 2.10218 2.19128 0.00817 -1.10198 2.53601 -2.49897 2.67407 0.02888 1.11669 0.00654 -2.63865 1.11000 -2.59795 0.01020 -2.53609 0.03915 2.64730 0.05568 2.63093 -1.04411 1.10186 -0.00863 -2.55120 -0.00594 -1.11643 2.62418 -2.67218 2.50051 -0.04206 -1.11133 2.59671 -0.01096 2.53085 -0.04430 -2.65196 -0.05695 -2.63210 1.04342 -0.10500 1.18712 -2.48752 -2.23398 2.49846 -2.49260 0.11594 0.36948 -1.18624 0.10588 2.71442 2.96796 -1.11080 -0.00076 2.51630 -0.00262 1.10742 -2.65870 2.65273 -2.52041 -0.00335 -0.00456 1.10618 -2.53521 -1.11440 -0.00365 2.63814 2.51564 -2.65680 -0.01501 -1.10659 2.60225 -0.00476 2.54339 -0.03096 -2.63796 -0.05783 -2.63218 1.04400 1.10767 -2.60193 0.00666 -2.54494 0.02865 2.63724 0.05410 2.62769 -1.04691 0.10589 -1.18448 2.48024 2.01170 1.18869 -0.10168 -2.72015 3.09450 -2.49546 2.49736 -0.12112 -0.58965 -2.59827 0.03297 2.63213 1.10988 -2.54206 0.05710 0.00897 2.64022 -1.04382 0.00127 1.10545 -2.56450 2.56686 -2.61214 0.00110 -1.10144 0.00275 2.61598 -1.10381 2.56223 -0.05598 2.60717 -0.00998 -2.62819 -0.00067 -2.61781 1.04716 -0.00008 -1.10452 2.56647 1.10320 -0.00124 -2.61344 -2.56672 2.61203 -0.00017 1.10611 -0.01197 -2.59373 0.00705 -1.11104 2.59039 -2.58533 2.57977 -0.00199 -1.10903 2.59960 -0.00892 2.54078 -0.03377 -2.64229 -0.05391 -2.62846 1.04621 0.00580 2.54804 -1.10512 1.11629 -2.62466 0.00537 -2.51027 0.03196 2.66200 -0.10600 1.18502 -2.66878 -2.74246 -1.18900 0.10202 2.53141 2.45774 2.49673 -2.49544 -0.06605 -0.13972 2.60651 -1.10301 -0.00080 -0.01592 2.55775 -2.62323 -2.62726 -0.05359 1.04862 1.10356 -2.60674 0.00045 -2.55001 0.02288 2.63007 0.05677 2.62965 -1.04634 -1.18797 0.10035 2.58767 2.36841 -0.10319 1.18514 -2.61073 -2.82998 2.49294 -2.50192 -0.01460 -0.23385 0.00144 -1.10165 2.56744 -2.56516 2.61494 0.00084 1.10554 0.00245 -2.61165 1.10224 -0.00093 -2.56706 -0.00075 -1.10392 2.61313 -2.61458 2.56543 -0.00070 -0.01067 1.10556 -2.59360 -1.11126 0.00497 2.58899 2.58112 -2.58583 -0.00180 -1.10578 -0.00200 2.56460 -0.00321 1.10056 -2.61602 2.61181 -2.56760 -0.00099 0.01038 -1.10777 2.59208 1.11084 -0.00730 -2.59065 -2.58086 2.58418 0.00084 -0.00720 1.10840 -2.59140 -1.10645 0.00914 2.59252 2.58464 -2.58294 0.00044 1.10319 -2.60725 0.00030 -2.56259 0.01016 2.61771 0.05508 2.62784 -1.04780 0.10246 -1.18552 2.68594 -3.09932 -2.49716 2.49805 0.08632 0.58425 1.18705 -0.10093 -2.51265 -2.01473 -0.10755 3.04468 -3.10330 0.04893 1.43992 -1.69104 -1.43314 2.43422 1.15791 -2.64017 -0.17097 2.70905 0.29322 -0.98308 1.50202 -2.31197 -2.01393 0.03534 2.25639 1.13802 -3.09588 -0.87484 0.01130 -1.10545 2.59441 1.11088 -0.00587 -2.58920 -2.58048 2.58595 0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000153 0.000016 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 5.457570e-11 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 19 19 19 19 20 21 21 24 24 26 28 28 28 5 6 9 10 24 29 4 5 7 8 11 29 4 8 9 12 24 26 8 9 13 29 6 7 14 29 7 15 24 26 8 16 26 17 26 18 24 29 20 21 23 29 29 22 28 25 26 27 30 31 32 1.781 1.7859 1.7792 2.1505 1.7856 1.6749 1.7792 1.7798 1.7847 1.7839 2.1507 1.6782 1.7844 1.7912 1.7828 2.1476 1.7932 1.7839 1.7842 1.778 2.1504 1.6748 1.7823 1.7826 2.1513 1.6822 1.7933 2.1475 1.7905 1.7853 1.7917 2.1477 1.7835 2.1473 1.7858 2.1522 1.7825 1.6811 1.0811 1.3406 1.0841 2.5214 2.5899 1.0841 1.4763 2.1476 1.7846 2.1508 2.1739 1.0835 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 9 10 10 24 4 4 4 5 5 7 7 8 8 11 4 4 4 8 8 8 9 9 12 12 2 2 2 3 3 8 8 8 9 13 1 1 1 2 2 6 6 7 7 14 1 1 1 5 5 5 7 7 15 15 2 2 2 5 5 5 6 6 8 16 2 2 2 3 3 4 4 4 7 17 1 1 1 3 3 4 4 18 18 24 20 20 21 21 23 19 19 22 1 1 1 3 3 6 6 9 9 25 3 3 3 6 6 7 7 8 8 24 21 21 21 30 30 31 1 1 1 1 2 2 2 4 4 4 5 5 5 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 19 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 9 10 24 9 10 29 10 24 29 29 5 7 11 8 11 11 29 11 29 29 12 24 26 9 12 24 12 26 24 26 3 9 13 13 29 9 13 29 13 29 2 7 14 6 14 14 29 14 29 29 7 15 26 15 24 26 15 24 24 26 6 16 26 8 16 26 8 16 16 26 3 17 26 7 17 7 17 26 17 26 3 4 18 18 29 18 24 24 29 29 21 23 23 29 29 22 28 28 3 25 26 6 25 9 25 25 26 26 6 7 27 8 27 24 27 24 27 27 30 31 32 31 32 32 2 4 19 20 9 19 20 5 19 20 9 19 20 19 20 108.2131 120.3892 108.1531 108.201 125.0193 103.0746 120.1204 124.8672 123.3904 103.0822 107.987 108.237 120.61 108.2638 120.5353 124.2865 103.0452 124.2674 102.9897 124.2683 121.0214 107.5982 107.3769 107.7998 121.9823 108.0213 121.0235 107.3948 122.2368 123.3627 108.3032 108.1984 120.3476 124.4693 103.1583 108.3237 124.3524 103.1166 120.482 123.9665 107.811 108.3599 121.0117 108.3829 120.6285 123.7813 102.9282 123.5713 102.97 125.0614 107.6673 120.9712 107.3605 120.9515 107.881 107.3511 122.2252 107.9702 122.0147 123.4435 107.6763 120.9763 107.4168 107.7904 120.9842 107.4157 108.0266 122.1871 122.0415 123.3586 107.8 120.9481 107.3534 107.9731 122.083 107.7075 120.9975 107.3042 122.1499 123.4808 108.3877 107.7881 121.0377 123.1194 102.9669 121.0841 108.3531 123.1082 125.7548 102.9591 120.5865 117.5544 121.3538 104.8856 90.3034 119.7636 123.2372 116.9965 107.645 120.9834 107.4021 108.0085 122.2314 107.8507 121.9687 121.0072 107.3756 123.3842 108.6523 108.6617 121.3024 108.6471 121.3651 108.665 121.3115 108.6406 121.3385 121.3469 109.4791 113.1073 113.2766 105.5684 103.8108 110.8797 118.2022 118.1789 112.8222 92.9234 118.1297 113.954 116.2365 118.0983 121.1029 145.2931 118.0753 109.1731 88.1553 120.4456 125.5507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 24 24 24 9 9 9 10 10 10 29 29 29 5 5 5 6 6 6 10 10 10 5 5 5 10 10 10 29 29 29 6 6 6 6 10 10 10 10 24 24 24 24 5 5 5 7 7 7 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 11 11 11 29 29 29 5 5 5 11 11 11 29 29 29 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 24 24 24 26 26 26 9 9 9 12 12 12 24 24 24 8 8 8 12 12 12 26 26 26 4 4 4 8 8 8 12 12 12 4 4 4 9 9 9 12 12 12 9 9 9 13 13 13 29 29 29 2 2 2 8 8 8 13 13 13 3 3 3 3 8 8 8 8 13 13 13 13 2 2 2 14 14 14 29 29 29 1 1 1 14 14 14 29 29 29 6 6 6 6 7 7 7 7 14 14 14 14 1 1 1 15 15 15 24 24 24 5 5 5 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 5 5 5 6 6 6 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 17 17 17 4 4 4 18 18 18 29 29 29 3 3 3 3 18 18 18 18 24 24 24 24 20 20 23 23 29 29 21 21 21 21 21 23 23 23 23 23 19 19 19 22 22 22 1 1 1 9 9 9 25 25 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 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 29 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 29 29 29 29 29 29 29 29 29 29 29 29 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 29 29 29 29 29 29 29 29 29 29 29 29 7 7 7 7 7 7 7 7 7 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 29 28 28 28 28 28 28 26 26 26 26 26 26 26 26 2 7 14 2 7 14 2 7 14 7 15 26 7 15 26 7 15 26 3 4 18 3 4 18 3 4 18 3 25 26 3 25 26 3 25 26 2 4 19 20 2 4 19 20 2 4 19 20 3 9 13 3 9 13 3 9 13 1 6 14 1 6 14 1 6 14 6 16 26 6 16 26 6 16 26 3 17 26 3 17 26 3 17 26 1 9 19 20 1 9 19 20 1 9 19 20 2 13 29 2 13 29 2 13 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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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1689.8174399999996 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AuxInfo=1/0/N:19,21,28,30;29,1,5,9,2,4,6,24,7,3,8,26,10,14,18,11,13,15,25,16,12,17,27/E:;(2,3,4,5,6)(7,8,9,10,11)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3;1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:32nB6B6B6B6B6B6B6B6B6IIIIIIIIIC3HC3HHB6IB6ICC5IHH/rB:;;s2s3;s1s2;s1s5;s2s5s6;s2s3s4s7;s1s3s4;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s19;s19;s21;s19;s1s3s6s9;s24;s3s6s7s8s24;s26;s21;s1s2s4s5s9;s28;s28;s28;/rC:-.1443,-1.4517,.6291;.0132,1.4136,.838;.648,.1167,-1.6638;-.6163,1.0102,-.7765;.3107,-.11,1.7084;1.575,-1.0165,.8388;1.6726,.7696,.9673;1.0964,1.469,-.5783;-.7088,-.7604,-.91;-1.0756,-3.2195,1.4242;-.6973,3.151,1.8878;.8182,.2678,-3.7994;-2.1061,2.2533,-1.7036;-.0074,-.2391,3.8321;2.9236,-2.3157,1.8901;3.1474,1.7503,2.1822;1.8345,3.3395,-1.3316;-2.2718,-1.709,-2.0455;-3.1459,.049,1.7139;-2.6125,-.5957,2.3985;-3.9995,-.4654,.8173;-4.0828,-1.5409,.7089;-3.0673,1.1192,1.8685;.9427,-1.4196,-.7871;1.4892,-3.2312,-1.8026;2.0534,-.0387,-.5763;4.0613,-.0902,-1.3454;-4.8457,.3643,-.063;-.9061,.0382,.5562;-6.9388,.0368,.4244;-4.6799,1.4272,.0663;-4.777,.0867,-1.1098; 0.0337215 0.0240437 0.0239047 0.7631 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 93 vectors produced by pass 0 Test12= 3.67D-13 1.01D-09 XBig12= 1.60D-01 1.31D-01. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 3.67D-13 1.01D-09 XBig12= 2.90D-02 1.77D-02. 93 vectors produced by pass 2 Test12= 3.67D-13 1.01D-09 XBig12= 1.27D-03 6.53D-03. 93 vectors produced by pass 3 Test12= 3.67D-13 1.01D-09 XBig12= 5.88D-05 8.68D-04. 93 vectors produced by pass 4 Test12= 3.67D-13 1.01D-09 XBig12= 2.33D-06 1.41D-04. 93 vectors produced by pass 5 Test12= 3.67D-13 1.01D-09 XBig12= 6.68D-08 1.97D-05. 93 vectors produced by pass 6 Test12= 3.67D-13 1.01D-09 XBig12= 1.48D-09 2.48D-06. 93 vectors produced by pass 7 Test12= 3.67D-13 1.01D-09 XBig12= 2.66D-11 3.86D-07. 82 vectors produced by pass 8 Test12= 3.67D-13 1.01D-09 XBig12= 3.95D-13 3.61D-08. 32 vectors produced by pass 9 Test12= 3.67D-13 1.01D-09 XBig12= 7.66D-15 3.55D-09. 24 vectors produced by pass 10 Test12= 3.67D-13 1.01D-09 XBig12= 6.67D-14 1.02D-08. 24 vectors produced by pass 11 Test12= 3.67D-13 1.01D-09 XBig12= 1.23D-11 1.75D-07. 10 vectors produced by pass 12 Test12= 3.67D-13 1.01D-09 XBig12= 7.08D-13 4.38D-08. 8 vectors produced by pass 13 Test12= 3.67D-13 1.01D-09 XBig12= 5.64D-13 3.65D-08. 7 vectors produced by pass 14 Test12= 3.67D-13 1.01D-09 XBig12= 3.67D-13 2.09D-08. 7 vectors produced by pass 15 Test12= 3.67D-13 1.01D-09 XBig12= 9.09D-13 3.04D-08. 6 vectors produced by pass 16 Test12= 3.67D-13 1.01D-09 XBig12= 6.88D-13 2.79D-08. 6 vectors produced by pass 17 Test12= 3.67D-13 1.01D-09 XBig12= 8.52D-13 2.85D-08. 5 vectors produced by pass 18 Test12= 3.67D-13 1.01D-09 XBig12= 4.82D-13 1.77D-08. 5 vectors produced by pass 19 Test12= 3.67D-13 1.01D-09 XBig12= 4.35D-13 1.74D-08. 5 vectors produced by pass 20 Test12= 3.67D-13 1.01D-09 XBig12= 3.95D-13 1.89D-08. 5 vectors produced by pass 21 Test12= 3.67D-13 1.01D-09 XBig12= 3.91D-13 1.76D-08. 4 vectors produced by pass 22 Test12= 3.67D-13 1.01D-09 XBig12= 2.59D-13 1.68D-08. 4 vectors produced by pass 23 Test12= 3.67D-13 1.01D-09 XBig12= 1.58D-13 9.93D-09. 4 vectors produced by pass 24 Test12= 3.67D-13 1.01D-09 XBig12= 4.87D-13 2.46D-08. 3 vectors produced by pass 25 Test12= 3.67D-13 1.01D-09 XBig12= 1.44D-13 1.07D-08. 3 vectors produced by pass 26 Test12= 3.67D-13 1.01D-09 XBig12= 2.03D-13 1.43D-08. 3 vectors produced by pass 27 Test12= 3.67D-13 1.01D-09 XBig12= 2.67D-13 1.63D-08. 3 vectors produced by pass 28 Test12= 3.67D-13 1.01D-09 XBig12= 2.08D-13 1.59D-08. 3 vectors produced by pass 29 Test12= 3.67D-13 1.01D-09 XBig12= 3.46D-13 2.11D-08. 3 vectors produced by pass 30 Test12= 3.67D-13 1.01D-09 XBig12= 1.99D-13 1.27D-08. 3 vectors produced by pass 31 Test12= 3.67D-13 1.01D-09 XBig12= 4.58D-13 2.15D-08. 3 vectors produced by pass 32 Test12= 3.67D-13 1.01D-09 XBig12= 4.56D-13 2.12D-08. 3 vectors produced by pass 33 Test12= 3.67D-13 1.01D-09 XBig12= 2.91D-13 1.31D-08. 3 vectors produced by pass 34 Test12= 3.67D-13 1.01D-09 XBig12= 4.59D-13 1.83D-08. 3 vectors produced by pass 35 Test12= 3.67D-13 1.01D-09 XBig12= 2.73D-13 1.98D-08. 3 vectors produced by pass 36 Test12= 3.67D-13 1.01D-09 XBig12= 2.52D-13 1.48D-08. 3 vectors produced by pass 37 Test12= 3.67D-13 1.01D-09 XBig12= 3.62D-13 1.99D-08. 3 vectors produced by pass 38 Test12= 3.67D-13 1.01D-09 XBig12= 2.44D-13 2.14D-08. 3 vectors produced by pass 39 Test12= 3.67D-13 1.01D-09 XBig12= 2.14D-13 1.26D-08. 3 vectors produced by pass 40 Test12= 3.67D-13 1.01D-09 XBig12= 2.69D-13 1.57D-08. 3 vectors produced by pass 41 Test12= 3.67D-13 1.01D-09 XBig12= 4.10D-13 2.05D-08. 3 vectors produced by pass 42 Test12= 3.67D-13 1.01D-09 XBig12= 1.77D-13 1.08D-08. 3 vectors produced by pass 43 Test12= 3.67D-13 1.01D-09 XBig12= 3.08D-13 1.58D-08. 3 vectors produced by pass 44 Test12= 3.67D-13 1.01D-09 XBig12= 1.69D-13 1.39D-08. 3 vectors produced by pass 45 Test12= 3.67D-13 1.01D-09 XBig12= 1.99D-13 1.28D-08. 3 vectors produced by pass 46 Test12= 3.67D-13 1.01D-09 XBig12= 2.32D-13 1.13D-08. 3 vectors produced by pass 47 Test12= 3.67D-13 1.01D-09 XBig12= 2.46D-13 1.97D-08. 3 vectors produced by pass 48 Test12= 3.67D-13 1.01D-09 XBig12= 1.87D-13 1.04D-08. 3 vectors produced by pass 49 Test12= 3.67D-13 1.01D-09 XBig12= 2.90D-13 1.36D-08. 3 vectors produced by pass 50 Test12= 3.67D-13 1.01D-09 XBig12= 1.26D-13 9.92D-09. 3 vectors produced by pass 51 Test12= 3.67D-13 1.01D-09 XBig12= 2.46D-13 1.46D-08. 3 vectors produced by pass 52 Test12= 3.67D-13 1.01D-09 XBig12= 4.21D-13 2.02D-08. 3 vectors produced by pass 53 Test12= 3.67D-13 1.01D-09 XBig12= 2.37D-13 1.41D-08. 3 vectors produced by pass 54 Test12= 3.67D-13 1.01D-09 XBig12= 1.48D-13 1.14D-08. 3 vectors produced by pass 55 Test12= 3.67D-13 1.01D-09 XBig12= 2.36D-13 1.39D-08. 3 vectors produced by pass 56 Test12= 3.67D-13 1.01D-09 XBig12= 2.92D-13 1.35D-08. 3 vectors produced by pass 57 Test12= 3.67D-13 1.01D-09 XBig12= 2.27D-13 1.70D-08. 3 vectors produced by pass 58 Test12= 3.67D-13 1.01D-09 XBig12= 3.39D-13 1.63D-08. 3 vectors produced by pass 59 Test12= 3.67D-13 1.01D-09 XBig12= 2.23D-13 1.73D-08. 3 vectors produced by pass 60 Test12= 3.67D-13 1.01D-09 XBig12= 3.58D-13 1.89D-08. 3 vectors produced by pass 61 Test12= 3.67D-13 1.01D-09 XBig12= 1.75D-13 1.31D-08. 3 vectors produced by pass 62 Test12= 3.67D-13 1.01D-09 XBig12= 2.41D-13 1.84D-08. 3 vectors produced by pass 63 Test12= 3.67D-13 1.01D-09 XBig12= 2.28D-13 1.41D-08. 3 vectors produced by pass 64 Test12= 3.67D-13 1.01D-09 XBig12= 2.43D-13 1.34D-08. 3 vectors produced by pass 65 Test12= 3.67D-13 1.01D-09 XBig12= 1.21D-13 8.66D-09. 3 vectors produced by pass 66 Test12= 3.67D-13 1.01D-09 XBig12= 7.98D-14 8.53D-09. 3 vectors produced by pass 67 Test12= 3.67D-13 1.01D-09 XBig12= 1.87D-13 1.09D-08. 3 vectors produced by pass 68 Test12= 3.67D-13 1.01D-09 XBig12= 1.82D-13 1.42D-08. 3 vectors produced by pass 69 Test12= 3.67D-13 1.01D-09 XBig12= 2.60D-13 1.69D-08. 3 vectors produced by pass 70 Test12= 3.67D-13 1.01D-09 XBig12= 2.84D-13 1.49D-08. 3 vectors produced by pass 71 Test12= 3.67D-13 1.01D-09 XBig12= 1.22D-13 1.16D-08. 3 vectors produced by pass 72 Test12= 3.67D-13 1.01D-09 XBig12= 2.33D-13 1.43D-08. 3 vectors produced by pass 73 Test12= 3.67D-13 1.01D-09 XBig12= 3.57D-13 1.76D-08. 3 vectors produced by pass 74 Test12= 3.67D-13 1.01D-09 XBig12= 1.41D-13 1.12D-08. 3 vectors produced by pass 75 Test12= 3.67D-13 1.01D-09 XBig12= 3.21D-13 1.60D-08. 3 vectors produced by pass 76 Test12= 3.67D-13 1.01D-09 XBig12= 1.43D-13 1.10D-08. 3 vectors produced by pass 77 Test12= 3.67D-13 1.01D-09 XBig12= 2.67D-13 1.44D-08. 3 vectors produced by pass 78 Test12= 3.67D-13 1.01D-09 XBig12= 1.67D-13 1.00D-08. 3 vectors produced by pass 79 Test12= 3.67D-13 1.01D-09 XBig12= 3.23D-13 1.60D-08. 3 vectors produced by pass 80 Test12= 3.67D-13 1.01D-09 XBig12= 1.12D-13 1.05D-08. 3 vectors produced by pass 81 Test12= 3.67D-13 1.01D-09 XBig12= 1.61D-13 1.39D-08. 3 vectors produced by pass 82 Test12= 3.67D-13 1.01D-09 XBig12= 2.52D-13 1.43D-08. 3 vectors produced by pass 83 Test12= 3.67D-13 1.01D-09 XBig12= 1.34D-13 9.71D-09. 3 vectors produced by pass 84 Test12= 3.67D-13 1.01D-09 XBig12= 2.14D-13 1.55D-08. 3 vectors produced by pass 85 Test12= 3.67D-13 1.01D-09 XBig12= 8.48D-14 8.12D-09. 3 vectors produced by pass 86 Test12= 3.67D-13 1.01D-09 XBig12= 2.39D-13 1.61D-08. 3 vectors produced by pass 87 Test12= 3.67D-13 1.01D-09 XBig12= 1.79D-13 1.00D-08. 3 vectors produced by pass 88 Test12= 3.67D-13 1.01D-09 XBig12= 2.05D-13 1.47D-08. 3 vectors produced by pass 89 Test12= 3.67D-13 1.01D-09 XBig12= 1.27D-13 1.10D-08. 3 vectors produced by pass 90 Test12= 3.67D-13 1.01D-09 XBig12= 1.95D-13 1.14D-08. 3 vectors produced by pass 91 Test12= 3.67D-13 1.01D-09 XBig12= 2.79D-13 1.49D-08. 3 vectors produced by pass 92 Test12= 3.67D-13 1.01D-09 XBig12= 1.53D-13 1.19D-08. 3 vectors produced by pass 93 Test12= 3.67D-13 1.01D-09 XBig12= 1.66D-13 1.11D-08. 3 vectors produced by pass 94 Test12= 3.67D-13 1.01D-09 XBig12= 2.65D-13 1.61D-08. 3 vectors produced by pass 95 Test12= 3.67D-13 1.01D-09 XBig12= 1.85D-13 9.76D-09. 3 vectors produced by pass 96 Test12= 3.67D-13 1.01D-09 XBig12= 1.60D-13 1.09D-08. 3 vectors produced by pass 97 Test12= 3.67D-13 1.01D-09 XBig12= 1.28D-13 8.62D-09. 3 vectors produced by pass 98 Test12= 3.67D-13 1.01D-09 XBig12= 1.58D-13 9.66D-09. 3 vectors produced by pass 99 Test12= 3.67D-13 1.01D-09 XBig12= 1.27D-13 1.01D-08. 3 vectors produced by pass100 Test12= 3.67D-13 1.01D-09 XBig12= 2.25D-13 1.32D-08. 3 vectors produced by pass101 Test12= 3.67D-13 1.01D-09 XBig12= 1.30D-13 9.00D-09. 3 vectors produced by pass102 Test12= 3.67D-13 1.01D-09 XBig12= 1.65D-13 9.82D-09. 3 vectors produced by pass103 Test12= 3.67D-13 1.01D-09 XBig12= 1.22D-13 9.35D-09. 3 vectors produced by pass104 Test12= 3.67D-13 1.01D-09 XBig12= 1.88D-13 1.25D-08. 3 vectors produced by pass105 Test12= 3.67D-13 1.01D-09 XBig12= 1.62D-13 1.03D-08. 3 vectors produced by pass106 Test12= 3.67D-13 1.01D-09 XBig12= 2.05D-13 1.30D-08. 2 vectors produced by pass107 Test12= 3.67D-13 1.01D-09 XBig12= 5.69D-14 5.73D-09. InvSVY: IOpt=1 It= 1 EMax= 6.66D-16 Solved reduced A of dimension 1230 with 99 vectors. 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0.354 26 B 11 0.36 0.0627 0.9308 0.0052 0.9976 -0.0692 0.9329 -0.0297 -0.3588 -0.0018 -0.0018 0.0035 -0.189 -0.189 0.378 -0.067 -0.067 0.135 -0.063 -0.063 0.126 27 I 127 0.8794 0.2311 -0.4163 -0.0147 0.8871 0.4613 0.4759 -0.3995 0.7835 -0.0141 0.0037 0.0104 -1.892 0.491 1.402 -0.675 0.175 0.5 -0.631 0.164 0.468 28 C 13 -0.1368 0.8951 -0.4243 0.3308 0.4451 0.8321 0.9337 -0.0265 -0.357 -0.4 -0.3993 0.7993 -53.673 -53.581 107.254 -19.152 -19.119 38.271 -17.903 -17.873 35.776 29 C 13 -0.0859 -0.3849 0.919 0.051 0.9195 0.3898 0.995 -0.0803 0.0593 -0.0089 -0.0087 0.0177 -0.96 -0.94 1.9 -0.343 -0.336 0.678 -0.32 -0.314 0.634 30 I 127 0.2624 0.6602 0.7037 0.6584 0.4107 -0.6308 0.7055 -0.6288 0.3269 -0.004 -0.0014 0.0054 -2.135 -0.722 2.856 -0.762 -0.258 1.019 -0.712 -0.241 0.953 31 H 1 -2.9060 0.1535 0.6502 2.9818 -463.1555 -440.8693 -441.0214 -0.3314 1.1300 -0.0347 -14.8067 7.4794 7.3273 -0.3314 1.1300 -0.0347 166.1833 0.3339 -17.2383 -8.3399 -2.1209 -22.4491 -2.2209 -0.1430 -4.6055 0.6702 -20732.4211 -10526.5206 -10437.1408 46.1339 146.5628 1.2548 3.9326 75.9042 3.2108 -4998.6418 -5020.5642 -3493.5999 -6.4772 15.1919 1.9950 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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) 0 2-A -4001.0306752 0.764699 0. 0.750104 5.268E-9 1.83E-6 -10.9832921,5.5596518,5.4236402,-0.3299687,-1.0351445,0.0158023 C01 [X(C4H5B11I12)] 1.1402693 -0.0498634 0.2711681 -0.000000291 0.000000562 -0.000001399 0.000000841 -0.000000178 0.000001964 0.000000001 -0.000002826 0.000000230 0.000000807 -0.000001497 0.000000937 0.000000237 0.000001234 0.000000494 -0.000000669 -0.000000376 -0.000000915 0.000000372 -0.000000474 0.000000937 0.000000641 -0.000001808 0.000001667 0.000000092 -0.000000981 -0.000001194 -0.000001371 0.000001583 -0.000003390 0.000002047 0.000001794 0.000003522 -0.000000074 -0.000005148 0.000000069 0.000001140 -0.000001295 0.000002358 0.000000257 0.000003637 -0.000000080 -0.000001313 0.000000025 -0.000002199 0.000000718 0.000000020 0.000002347 0.000001557 -0.000003267 0.000003707 -0.000000779 -0.000001670 -0.000001988 0.000002754 0.000004096 -0.000000029 -0.000000414 0.000003332 0.000001013 -0.000001114 0.000001599 -0.000000870 -0.000000946 0.000003119 -0.000002167 0.000000140 0.000002307 0.000001400 -0.000000706 -0.000002042 -0.000001545 -0.000001840 -0.000003053 -0.000003553 -0.000000367 -0.000002282 -0.000000003 -0.000000497 -0.000004209 0.000000088 0.000000595 0.000002549 0.000000839 -0.000003335 0.000000227 -0.000002073 0.000000977 0.000003201 -0.000000391 0.000000502 0.000001086 0.000001258 0.000000040 0.000000734 -0.000001032 1689.8174399999996 AuxInfo=1/0/N:19,21,28,30;29,1,5,9,2,4,6,24,7,3,8,26,10,14,18,11,13,15,25,16,12,17,27/E:;(2,3,4,5,6)(7,8,9,10,11)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3;1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:32nB6B6B6B6B6B6B6B6B6IIIIIIIIIC3HC3HHB6IB6ICC5IHH/rB:;;s2s3;s1s2;s1s5;s2s5s6;s2s3s4s7;s1s3s4;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s19;s19;s21;s19;s1s3s6s9;s24;s3s6s7s8s24;s26;s21;s1s2s4s5s9;s28;s28;s28;/rC:.158,1.4657,.6267;.008,-1.3944,.9025;-.6004,-.1603,-1.6374;.656,-1.0274,-.7134;-.3055,.1486,1.7322;-1.5623,1.0291,.8257;-1.6551,-.7537,.996;-1.0574,-1.4879,-.5252;.7439,.7398,-.8883;1.0732,3.2557,1.3903;.7116,-3.1033,2.0024;-.7437,-.3634,-3.7706;2.1614,-2.2868,-1.592;-.0141,.3299,3.856;-2.9282,2.348,1.8288;-3.1413,-1.7106,2.2159;-1.7796,-3.3788,-1.2422;2.3173,1.6668,-2.0272;3.1513,.003,1.784;2.6072,.6619,2.4462;4.0141,.499,.8857;4.0948,1.5719,.7525;3.0745,-1.0635,1.9633;-.9114,1.3954,-.8016;-1.4517,3.18,-1.8671;-2.0197,.0158,-.5712;-4.0181,.0411,-1.3659;4.8739,-.3484,.0361;.9259,-.0226,.599;6.9596,-.0013,.5411;4.7103,-1.4085,.1889;4.8172,-.0963,-1.0179; Gaussian 16 GINC-PAUL11 MR11XIBY Title AS64L-G16RevC.01 90 C1[X(C4H5B11I12)] 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 1689.8174399999996 AuxInfo=1/0/N:19,21,28,30;29,1,5,9,2,4,6,24,7,3,8,26,10,14,18,11,13,15,25,16,12,17,27/E:;(2,3,4,5,6)(7,8,9,10,11)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3;1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:32nB6B6B6B6B6B6B6B6B6IIIIIIIIIC3HC3HHB6IB6ICC5IHH/rB:;;s2s3;s1s2;s1s5;s2s5s6;s2s3s4s7;s1s3s4;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s19;s19;s21;s19;s1s3s6s9;s24;s3s6s7s8s24;s26;s21;s1s2s4s5s9;s28;s28;s28;/rC:.158,1.4657,.6267;.008,-1.3944,.9025;-.6004,-.1603,-1.6374;.656,-1.0274,-.7134;-.3055,.1486,1.7322;-1.5623,1.0291,.8257;-1.6551,-.7537,.996;-1.0574,-1.4879,-.5252;.7439,.7398,-.8883;1.0732,3.2557,1.3903;.7116,-3.1033,2.0024;-.7437,-.3634,-3.7706;2.1614,-2.2868,-1.592;-.0141,.3299,3.856;-2.9282,2.348,1.8288;-3.1413,-1.7106,2.2159;-1.7796,-3.3788,-1.2422;2.3173,1.6668,-2.0272;3.1513,.003,1.784;2.6072,.6619,2.4462;4.0141,.499,.8857;4.0948,1.5719,.7525;3.0745,-1.0635,1.9633;-.9114,1.3954,-.8016;-1.4517,3.18,-1.8671;-2.0197,.0158,-.5712;-4.0181,.0411,-1.3659;4.8739,-.3484,.0361;.9259,-.0226,.599;6.9596,-.0013,.5411;4.7103,-1.4085,.1889;4.8172,-.0963,-1.0179; 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 19 19 19 19 20 21 21 24 24 26 28 28 28 5 6 9 10 24 29 4 5 7 8 11 29 4 8 9 12 24 26 8 9 13 29 6 7 14 29 7 15 24 26 8 16 26 17 26 18 24 29 20 21 23 29 29 22 28 25 26 27 30 31 32 1.781 1.7859 1.7792 2.1505 1.7856 1.6749 1.7792 1.7798 1.7847 1.7839 2.1507 1.6782 1.7844 1.7912 1.7828 2.1476 1.7932 1.7839 1.7842 1.778 2.1504 1.6748 1.7823 1.7826 2.1513 1.6822 1.7933 2.1475 1.7905 1.7853 1.7917 2.1477 1.7835 2.1473 1.7858 2.1522 1.7825 1.6811 1.0811 1.3406 1.0841 2.5214 2.5899 1.0841 1.4763 2.1476 1.7846 2.1508 2.1739 1.0835 1.0851 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 6 6 6 9 10 10 24 4 4 4 5 5 7 7 8 8 11 4 4 4 8 8 8 9 9 12 12 2 2 2 3 3 8 8 8 9 13 1 1 1 2 2 6 6 7 7 14 1 1 1 5 5 5 7 7 15 15 2 2 2 5 5 5 6 6 8 16 2 2 2 3 3 4 4 4 7 17 1 1 1 3 3 4 4 18 18 24 20 20 21 21 23 19 19 22 1 1 1 3 3 6 6 9 9 25 3 3 3 6 6 7 7 8 8 24 21 21 21 30 30 31 1 1 1 1 2 2 2 4 4 4 5 5 5 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 19 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 9 10 24 9 10 29 10 24 29 29 5 7 11 8 11 11 29 11 29 29 12 24 26 9 12 24 12 26 24 26 3 9 13 13 29 9 13 29 13 29 2 7 14 6 14 14 29 14 29 29 7 15 26 15 24 26 15 24 24 26 6 16 26 8 16 26 8 16 16 26 3 17 26 7 17 7 17 26 17 26 3 4 18 18 29 18 24 24 29 29 21 23 23 29 29 22 28 28 3 25 26 6 25 9 25 25 26 26 6 7 27 8 27 24 27 24 27 27 30 31 32 31 32 32 2 4 19 20 9 19 20 5 19 20 9 19 20 19 20 108.2131 120.3892 108.1531 108.201 125.0193 103.0746 120.1204 124.8672 123.3904 103.0822 107.987 108.237 120.61 108.2638 120.5353 124.2865 103.0452 124.2674 102.9897 124.2683 121.0214 107.5982 107.3769 107.7998 121.9823 108.0213 121.0235 107.3948 122.2368 123.3627 108.3032 108.1984 120.3476 124.4693 103.1583 108.3237 124.3524 103.1166 120.482 123.9665 107.811 108.3599 121.0117 108.3829 120.6285 123.7813 102.9282 123.5713 102.97 125.0614 107.6673 120.9712 107.3605 120.9515 107.881 107.3511 122.2252 107.9702 122.0147 123.4435 107.6763 120.9763 107.4168 107.7904 120.9842 107.4157 108.0266 122.1871 122.0415 123.3586 107.8 120.9481 107.3534 107.9731 122.083 107.7075 120.9975 107.3042 122.1499 123.4808 108.3877 107.7881 121.0377 123.1194 102.9669 121.0841 108.3531 123.1082 125.7548 102.9591 120.5865 117.5544 121.3538 104.8856 90.3034 119.7636 123.2372 116.9965 107.645 120.9834 107.4021 108.0085 122.2314 107.8507 121.9687 121.0072 107.3756 123.3842 108.6523 108.6617 121.3024 108.6471 121.3651 108.665 121.3115 108.6406 121.3385 121.3469 109.4791 113.1073 113.2766 105.5684 103.8108 110.8797 118.2022 118.1789 112.8222 92.9234 118.1297 113.954 116.2365 118.0983 121.1029 145.2931 118.0753 109.1731 88.1553 120.4456 125.5507 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 D110 D111 D112 D113 D114 D115 D116 D117 D118 D119 D120 D121 D122 D123 D124 D125 D126 D127 D128 D129 D130 D131 D132 D133 D134 D135 D136 D137 D138 D139 D140 D141 D142 D143 D144 D145 D146 D147 D148 D149 D150 D151 D152 D153 D154 D155 D156 D157 D158 D159 D160 D161 D162 D163 D164 D165 D166 D167 D168 D169 D170 D171 D172 D173 D174 D175 D176 D177 D178 D179 D180 D181 D182 D183 D184 D185 D186 D187 D188 D189 D190 D191 D192 D193 D194 D195 D196 D197 D198 D199 D200 D201 D202 D203 D204 D205 D206 D207 D208 D209 D210 D211 D212 D213 D214 D215 D216 D217 D218 D219 D220 D221 D222 D223 D224 D225 D226 D227 D228 D229 D230 D231 D232 D233 D234 D235 D236 D237 D238 D239 D240 D241 D242 D243 D244 D245 D246 D247 D248 D249 D250 D251 D252 D253 D254 D255 D256 D257 D258 D259 D260 D261 D262 D263 D264 D265 D266 D267 D268 D269 D270 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 9 9 9 10 10 10 24 24 24 9 9 9 10 10 10 29 29 29 5 5 5 6 6 6 10 10 10 5 5 5 10 10 10 29 29 29 6 6 6 6 10 10 10 10 24 24 24 24 5 5 5 7 7 7 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 11 11 11 29 29 29 5 5 5 11 11 11 29 29 29 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 24 24 24 26 26 26 9 9 9 12 12 12 24 24 24 8 8 8 12 12 12 26 26 26 4 4 4 8 8 8 12 12 12 4 4 4 9 9 9 12 12 12 9 9 9 13 13 13 29 29 29 2 2 2 8 8 8 13 13 13 3 3 3 3 8 8 8 8 13 13 13 13 2 2 2 14 14 14 29 29 29 1 1 1 14 14 14 29 29 29 6 6 6 6 7 7 7 7 14 14 14 14 1 1 1 15 15 15 24 24 24 5 5 5 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 5 5 5 6 6 6 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 17 17 17 4 4 4 18 18 18 29 29 29 3 3 3 3 18 18 18 18 24 24 24 24 20 20 23 23 29 29 21 21 21 21 21 23 23 23 23 23 19 19 19 22 22 22 1 1 1 9 9 9 25 25 25 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 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 29 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 29 29 29 29 29 29 29 29 29 29 29 29 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 29 29 29 29 29 29 29 29 29 29 29 29 7 7 7 7 7 7 7 7 7 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 29 28 28 28 28 28 28 26 26 26 26 26 26 26 26 26 2 7 14 2 7 14 2 7 14 7 15 26 7 15 26 7 15 26 3 4 18 3 4 18 3 4 18 3 25 26 3 25 26 3 25 26 2 4 19 20 2 4 19 20 2 4 19 20 3 9 13 3 9 13 3 9 13 1 6 14 1 6 14 1 6 14 6 16 26 6 16 26 6 16 26 3 17 26 3 17 26 3 17 26 1 9 19 20 1 9 19 20 1 9 19 20 2 13 29 2 13 29 2 13 29 2 7 17 2 7 17 2 7 17 1 18 29 1 18 29 1 18 29 1 6 25 1 6 25 1 6 25 6 7 27 6 7 27 6 7 27 7 17 26 7 17 26 7 17 26 1 18 24 1 18 24 1 18 24 1 5 19 20 1 5 19 20 1 5 19 20 15 24 26 15 24 26 15 24 26 8 16 26 8 16 26 8 16 26 4 9 19 20 4 9 19 20 4 9 19 20 2 8 16 2 8 16 2 8 16 3 9 25 3 9 25 3 9 25 3 8 27 3 8 27 3 8 27 3 4 17 3 4 17 3 4 17 3 24 27 3 24 27 3 24 27 6 24 27 6 24 27 6 24 27 6 25 26 6 25 26 6 25 26 2 5 19 20 2 5 19 20 2 5 19 20 22 28 22 28 22 28 1 2 4 5 9 1 2 4 5 9 30 31 32 30 31 32 7 8 27 7 8 27 7 8 27 0.4679 -63.1387 145.3026 -143.1801 153.2133 1.6546 63.9814 0.3749 -151.1839 63.5981 -148.8514 0.5847 -145.3072 2.2434 151.6794 3.1904 150.741 -59.823 63.1319 -0.4946 -146.173 -0.3405 -63.967 150.3546 -153.105 143.2685 -2.4099 -63.6745 148.7803 -0.6279 145.007 -2.5382 -151.9464 -3.2633 -150.8085 59.7833 -6.016 68.0174 -142.5252 -127.9988 143.1513 -142.8153 6.6421 21.1685 -67.9668 6.0666 155.524 170.0504 -63.6444 -0.0438 144.1732 -0.1504 63.4502 -152.3328 151.9903 -144.4091 -0.1921 -0.2614 63.3796 -145.2567 -63.8503 -0.2093 151.1544 144.1356 -152.2235 -0.8598 -63.4028 149.0977 -0.2725 145.7257 -1.7738 -151.144 -3.3133 -150.8128 59.817 63.465 -149.0793 0.3818 -145.8144 1.6413 151.1023 3.0998 150.5554 -59.9835 6.0671 -67.8656 142.1081 115.2634 68.1068 -5.8258 -155.8521 177.3032 -142.9793 143.088 -6.9383 -33.783 -148.8701 1.8894 150.8098 63.5916 -145.6489 3.2715 0.5139 151.2734 -59.8061 0.0725 63.3377 -146.9352 147.0704 -149.6644 0.0627 -63.1077 0.1575 149.8846 -63.2434 146.8051 -3.2075 149.3799 -0.5717 -150.5842 -0.0382 -149.9897 59.9977 -0.0045 -63.2842 147.0477 63.209 -0.0708 -149.7389 -147.0622 149.6581 -0.01 63.3753 -0.6861 -148.61 0.4037 -63.6577 148.4183 -148.1285 147.8101 -0.1139 -63.543 148.9463 -0.511 145.5757 -1.935 -151.3924 -3.0888 -150.5995 59.9432 0.3323 145.9916 -63.3185 63.9586 -150.3821 0.3078 -143.8277 1.8316 152.5215 -6.0737 67.8966 -152.9097 -157.13 -68.1247 5.8456 145.0393 140.819 143.0519 -142.9778 -3.7841 -8.0044 149.3419 -63.1978 -0.0461 -0.9122 146.5481 -150.3001 -150.5307 -3.0705 60.0813 63.2293 -149.3552 0.026 -146.1046 1.3109 150.6921 3.2526 150.6681 -59.9507 -68.066 5.7498 148.2627 135.7003 -5.9122 67.9035 -149.5835 -162.1459 142.8351 -143.3492 -0.8362 -13.3986 0.0827 -63.1198 147.1036 -146.9726 149.8249 0.0483 63.3428 0.1403 -149.6363 63.1539 -0.0532 -147.0818 -0.0429 -63.25 149.7214 -149.8047 146.9883 -0.0404 -0.6114 63.3437 -148.6023 -63.6707 0.2845 148.3385 147.8875 -148.1573 -0.1033 -63.3565 -0.1148 146.9409 -0.184 63.0577 -149.8866 149.6457 -147.1126 -0.0569 0.5945 -63.4703 148.515 63.6464 -0.4185 -148.4331 -147.8724 148.0627 0.0481 -0.4122 63.5068 -148.4763 -63.3952 0.5239 148.5407 148.0891 -147.9918 0.025 63.2079 -149.3841 0.0174 -146.8255 0.5824 149.984 3.156 150.564 -60.0345 5.8706 -67.9255 153.8923 -177.5795 -143.0765 143.1273 4.9451 33.4734 68.0131 -5.7831 -143.9653 -115.437 -6.1604 174.4498 -177.8067 2.8036 82.5001 -96.8897 -82.1119 139.4705 66.3438 -151.2701 -9.795 155.2178 16.8001 -56.3265 86.0595 -132.4653 -115.393 2.0223 129.2787 65.2015 -177.3832 -50.1268 0.6477 -63.3375 148.6489 63.6487 -0.3365 -148.3501 -147.8509 148.164 0.1503 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 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 Berny optimization. saddle point 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. -0.01637 0.00158 0.00319 0.00609 0.00931 0.01128 0.01136 0.01204 0.01328 0.01345 0.01385 0.01446 0.01472 0.01483 0.01506 0.01518 0.01741 0.01817 0.01967 0.01988 0.02040 0.02054 0.02086 0.02126 0.02153 0.02188 0.02238 0.02246 0.02313 0.02376 0.02428 0.02449 0.02476 0.02544 0.02594 0.02703 0.02762 0.02881 0.02905 0.03059 0.03351 0.03365 0.03437 0.03548 0.03709 0.03722 0.03728 0.03733 0.04308 0.05086 0.06098 0.06330 0.06564 0.06822 0.06891 0.07072 0.07139 0.07237 0.07319 0.08644 0.08940 0.08989 0.09102 0.09252 0.09522 0.10997 0.11550 0.13805 0.14839 0.15200 0.15242 0.15288 0.15301 0.15350 0.15388 0.15405 0.15501 0.15561 0.15569 0.15677 0.16097 0.18896 0.20442 0.28666 0.33432 0.35627 0.36064 0.36144 0.36231 0.57707 R42 R43 D278 D277 D279 1 -0.81661 -0.33972 -0.24380 -0.19992 0.10351 R40 D281 D276 A134 D268 Angle between quadratic step and forces= 92.62 degrees. 1 2 0.00002019 0.00000000 0.00000000 0.00000000 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 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 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 3.36560 3.37487 3.36215 4.06388 3.37433 3.16512 3.36228 3.36324 3.37255 3.37101 4.06422 3.17141 3.37208 3.38485 3.36909 4.05841 3.38866 3.37103 3.37159 3.35998 4.06368 3.16494 3.36804 3.36859 4.06542 3.17899 3.38894 4.05811 3.38351 3.37373 3.38589 4.05854 3.37039 4.05775 3.37466 4.06710 3.36848 3.17689 2.04297 2.53339 2.04873 4.76472 4.89417 2.04873 2.78976 4.05831 3.37247 4.06442 4.10805 2.04751 2.05062 1.88868 2.10119 1.88763 1.88846 2.18200 1.79899 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-0.00000 0.00000 0.00002 0.00002 -0.00004 -0.00005 0.00002 0.00000 0.00003 0.00001 -0.00002 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00002 0.00008 0.00007 0.00007 0.00006 0.00006 0.00006 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 3.36560 3.37487 3.36215 4.06388 3.37433 3.16512 3.36228 3.36324 3.37255 3.37101 4.06422 3.17141 3.37208 3.38485 3.36909 4.05841 3.38866 3.37103 3.37159 3.35998 4.06368 3.16494 3.36804 3.36859 4.06542 3.17899 3.38894 4.05812 3.38351 3.37373 3.38589 4.05855 3.37039 4.05776 3.37467 4.06710 3.36848 3.17690 2.04297 2.53340 2.04873 4.76463 4.89418 2.04873 2.78976 4.05831 3.37247 4.06442 4.10806 2.04751 2.05062 1.88868 2.10119 1.88763 1.88846 2.18200 1.79899 2.09650 2.17934 2.15357 1.79912 1.88473 1.88909 2.10504 1.88956 2.10374 2.16921 1.79848 2.16888 1.79751 2.16889 2.11222 1.87794 1.87408 1.88146 2.12899 1.88533 2.11226 1.87439 2.13343 2.15309 1.89025 1.88842 2.10047 2.17239 1.80045 1.89061 2.17035 1.79973 2.10281 2.16363 1.88166 1.89124 2.11205 1.89164 2.10537 2.16039 1.79644 2.15672 1.79717 2.18273 1.87915 2.11135 1.87380 2.11100 1.88288 1.87363 2.13323 1.88444 2.12956 2.15449 1.87931 2.11143 1.87478 1.88130 2.11157 1.87476 1.88542 2.13257 2.13003 2.15301 1.88146 2.11094 1.87367 1.88449 2.13075 1.87985 2.11180 1.87281 2.13192 2.15515 1.89172 1.88126 2.11251 2.14884 1.79711 2.11332 1.89112 2.14864 2.19483 1.79698 2.10464 2.05170 2.11802 1.83060 1.57608 2.09027 2.15089 2.04198 1.87876 2.11156 1.87452 1.88510 2.13334 1.88235 2.12876 2.11197 1.87406 2.15346 1.89634 1.89650 2.11713 1.89625 2.11822 1.89656 2.11729 1.89614 2.11776 2.11790 1.91077 1.97409 1.97705 1.84251 1.81184 1.93522 2.06302 2.06261 1.96911 1.62181 2.06175 1.98888 2.02871 2.06120 2.11366 2.53586 2.06080 1.90542 1.53858 2.10218 2.19128 0.00817 -1.10198 2.53601 -2.49897 2.67407 0.02888 1.11669 0.00654 -2.63865 1.11000 -2.59795 0.01020 -2.53609 0.03915 2.64730 0.05568 2.63093 -1.04411 1.10186 -0.00863 -2.55120 -0.00594 -1.11643 2.62418 -2.67218 2.50051 -0.04206 -1.11133 2.59671 -0.01096 2.53085 -0.04430 -2.65196 -0.05695 -2.63210 1.04342 -0.10500 1.18713 -2.48752 -2.23399 2.49846 -2.49260 0.11594 0.36947 -1.18624 0.10588 2.71442 2.96795 -1.11080 -0.00076 2.51630 -0.00262 1.10742 -2.65870 2.65273 -2.52041 -0.00335 -0.00456 1.10618 -2.53521 -1.11440 -0.00365 2.63814 2.51564 -2.65680 -0.01501 -1.10659 2.60224 -0.00476 2.54339 -0.03096 -2.63796 -0.05783 -2.63218 1.04400 1.10767 -2.60193 0.00666 -2.54494 0.02865 2.63724 0.05410 2.62769 -1.04691 0.10589 -1.18448 2.48024 2.01170 1.18869 -0.10168 -2.72015 3.09450 -2.49546 2.49736 -0.12112 -0.58965 -2.59827 0.03297 2.63213 1.10988 -2.54206 0.05710 0.00897 2.64022 -1.04382 0.00127 1.10545 -2.56450 2.56686 -2.61214 0.00110 -1.10144 0.00275 2.61598 -1.10381 2.56223 -0.05598 2.60717 -0.00998 -2.62819 -0.00067 -2.61781 1.04716 -0.00008 -1.10452 2.56647 1.10320 -0.00124 -2.61344 -2.56672 2.61203 -0.00017 1.10611 -0.01197 -2.59373 0.00705 -1.11104 2.59039 -2.58533 2.57977 -0.00199 -1.10903 2.59960 -0.00892 2.54078 -0.03377 -2.64229 -0.05391 -2.62846 1.04621 0.00580 2.54803 -1.10512 1.11629 -2.62466 0.00537 -2.51027 0.03196 2.66199 -0.10600 1.18502 -2.66878 -2.74244 -1.18900 0.10202 2.53141 2.45775 2.49673 -2.49544 -0.06605 -0.13971 2.60651 -1.10301 -0.00080 -0.01592 2.55775 -2.62323 -2.62726 -0.05359 1.04862 1.10356 -2.60674 0.00045 -2.55001 0.02288 2.63007 0.05677 2.62965 -1.04634 -1.18797 0.10035 2.58767 2.36841 -0.10319 1.18514 -2.61073 -2.82999 2.49294 -2.50192 -0.01460 -0.23386 0.00144 -1.10165 2.56744 -2.56516 2.61494 0.00084 1.10554 0.00245 -2.61165 1.10224 -0.00093 -2.56706 -0.00075 -1.10392 2.61313 -2.61458 2.56543 -0.00070 -0.01067 1.10556 -2.59360 -1.11126 0.00497 2.58900 2.58112 -2.58583 -0.00180 -1.10578 -0.00200 2.56460 -0.00321 1.10056 -2.61602 2.61181 -2.56760 -0.00099 0.01038 -1.10777 2.59207 1.11084 -0.00730 -2.59065 -2.58086 2.58418 0.00084 -0.00720 1.10840 -2.59140 -1.10646 0.00914 2.59252 2.58464 -2.58294 0.00044 1.10319 -2.60725 0.00030 -2.56259 0.01016 2.61771 0.05508 2.62784 -1.04780 0.10246 -1.18552 2.68594 -3.09932 -2.49716 2.49805 0.08633 0.58425 1.18705 -0.10093 -2.51265 -2.01473 -0.10755 3.04468 -3.10330 0.04894 1.43992 -1.69103 -1.43314 2.43421 1.15790 -2.64018 -0.17098 2.70904 0.29321 -0.98309 1.50201 -2.31198 -2.01391 0.03536 2.25641 1.13804 -3.09587 -0.87482 0.01130 -1.10545 2.59441 1.11088 -0.00587 -2.58920 -2.58049 2.58595 0.00262 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.000233 0.000020 0.000450 0.000300 0.001800 0.001200 YES YES YES YES 2.191469e-11 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 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 8 8 9 9 9 19 19 19 19 20 21 21 24 24 26 28 28 28 5 6 9 10 24 29 4 5 7 8 11 29 4 8 9 12 24 26 8 9 13 29 6 7 14 29 7 15 24 26 8 16 26 17 26 18 24 29 20 21 23 29 29 22 28 25 26 27 30 31 32 1.781 1.7859 1.7792 2.1505 1.7856 1.6749 1.7792 1.7798 1.7847 1.7839 2.1507 1.6782 1.7844 1.7912 1.7828 2.1476 1.7932 1.7839 1.7842 1.778 2.1504 1.6748 1.7823 1.7826 2.1513 1.6822 1.7933 2.1475 1.7905 1.7853 1.7917 2.1477 1.7835 2.1473 1.7858 2.1522 1.7825 1.6811 1.0811 1.3406 1.0841 2.5214 2.5899 1.0841 1.4763 2.1476 1.7846 2.1508 2.1739 1.0835 1.0851 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 6 6 6 9 10 10 24 4 4 4 5 5 7 7 8 8 11 4 4 4 8 8 8 9 9 12 12 2 2 2 3 3 8 8 8 9 13 1 1 1 2 2 6 6 7 7 14 1 1 1 5 5 5 7 7 15 15 2 2 2 5 5 5 6 6 8 16 2 2 2 3 3 4 4 4 7 17 1 1 1 3 3 4 4 18 18 24 20 20 21 21 23 19 19 22 1 1 1 3 3 6 6 9 9 25 3 3 3 6 6 7 7 8 8 24 21 21 21 30 30 31 1 1 1 1 2 2 2 4 4 4 5 5 5 9 9 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 19 19 19 19 19 21 21 21 24 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 26 28 28 28 28 28 28 29 29 29 29 29 29 29 29 29 29 29 29 29 29 29 9 10 24 9 10 29 10 24 29 29 5 7 11 8 11 11 29 11 29 29 12 24 26 9 12 24 12 26 24 26 3 9 13 13 29 9 13 29 13 29 2 7 14 6 14 14 29 14 29 29 7 15 26 15 24 26 15 24 24 26 6 16 26 8 16 26 8 16 16 26 3 17 26 7 17 7 17 26 17 26 3 4 18 18 29 18 24 24 29 29 21 23 23 29 29 22 28 28 3 25 26 6 25 9 25 25 26 26 6 7 27 8 27 24 27 24 27 27 30 31 32 31 32 32 2 4 19 20 9 19 20 5 19 20 9 19 20 19 20 108.2131 120.3892 108.1531 108.201 125.0193 103.0746 120.1204 124.8672 123.3904 103.0822 107.987 108.237 120.61 108.2638 120.5353 124.2865 103.0452 124.2674 102.9897 124.2683 121.0214 107.5982 107.3769 107.7998 121.9823 108.0213 121.0235 107.3948 122.2368 123.3627 108.3032 108.1984 120.3476 124.4693 103.1583 108.3237 124.3524 103.1166 120.482 123.9665 107.811 108.3599 121.0117 108.3829 120.6285 123.7813 102.9282 123.5713 102.97 125.0614 107.6673 120.9712 107.3605 120.9515 107.881 107.3511 122.2252 107.9702 122.0147 123.4435 107.6763 120.9763 107.4168 107.7904 120.9842 107.4157 108.0266 122.1871 122.0415 123.3586 107.8 120.9481 107.3534 107.9731 122.083 107.7075 120.9975 107.3042 122.1499 123.4808 108.3877 107.7881 121.0377 123.1194 102.9669 121.0841 108.3531 123.1082 125.7548 102.9591 120.5865 117.5544 121.3538 104.8856 90.3034 119.7636 123.2372 116.9965 107.645 120.9834 107.4021 108.0085 122.2314 107.8507 121.9687 121.0072 107.3756 123.3842 108.6523 108.6617 121.3024 108.6471 121.3651 108.665 121.3115 108.6406 121.3385 121.3469 109.4791 113.1073 113.2766 105.5684 103.8108 110.8797 118.2022 118.1789 112.8222 92.9234 118.1297 113.954 116.2365 118.0983 121.1029 145.2931 118.0753 109.1731 88.1553 120.4456 125.5507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 10 10 10 24 24 24 9 9 9 10 10 10 29 29 29 5 5 5 6 6 6 10 10 10 5 5 5 10 10 10 29 29 29 6 6 6 6 10 10 10 10 24 24 24 24 5 5 5 7 7 7 11 11 11 4 4 4 8 8 8 11 11 11 4 4 4 11 11 11 29 29 29 5 5 5 11 11 11 29 29 29 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 24 24 24 26 26 26 9 9 9 12 12 12 24 24 24 8 8 8 12 12 12 26 26 26 4 4 4 8 8 8 12 12 12 4 4 4 9 9 9 12 12 12 9 9 9 13 13 13 29 29 29 2 2 2 8 8 8 13 13 13 3 3 3 3 8 8 8 8 13 13 13 13 2 2 2 14 14 14 29 29 29 1 1 1 14 14 14 29 29 29 6 6 6 6 7 7 7 7 14 14 14 14 1 1 1 15 15 15 24 24 24 5 5 5 7 7 7 15 15 15 1 1 1 5 5 5 15 15 15 5 5 5 6 6 6 16 16 16 2 2 2 5 5 5 16 16 16 2 2 2 4 4 4 17 17 17 4 4 4 18 18 18 29 29 29 3 3 3 3 18 18 18 18 24 24 24 24 20 20 23 23 29 29 21 21 21 21 21 23 23 23 23 23 19 19 19 22 22 22 1 1 1 9 9 9 25 25 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 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 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 9 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 19 21 21 21 21 21 21 24 24 24 24 24 24 24 24 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 9 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 29 29 29 29 29 29 29 29 29 29 29 29 4 4 4 4 4 4 4 4 4 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 29 29 29 29 29 29 29 29 29 29 29 29 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 29 29 29 29 29 29 29 29 29 29 29 29 7 7 7 7 7 7 7 7 7 24 24 24 24 24 24 24 24 24 26 26 26 26 26 26 26 26 26 8 8 8 8 8 8 8 8 8 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 26 24 24 24 24 24 24 24 24 24 29 29 29 29 29 29 29 29 29 29 29 29 21 21 21 21 21 21 29 29 29 29 29 29 29 29 29 29 28 28 28 28 28 28 26 26 26 26 26 26 26 26 2 7 14 2 7 14 2 7 14 7 15 26 7 15 26 7 15 26 3 4 18 3 4 18 3 4 18 3 25 26 3 25 26 3 25 26 2 4 19 20 2 4 19 20 2 4 19 20 3 9 13 3 9 13 3 9 13 1 6 14 1 6 14 1 6 14 6 16 26 6 16 26 6 16 26 3 17 26 3 17 26 3 17 26 1 9 19 20 1 9 19 20 1 9 19 20 2 13 29 2 13 29 2 13 29 2 7 17 2 7 17 2 7 17 1 18 29 1 18 29 1 18 29 1 6 25 1 6 25 1 6 25 6 7 27 6 7 27 6 7 27 7 17 26 7 17 26 7 17 26 1 18 24 1 18 24 1 18 24 1 5 19 20 1 5 19 20 1 5 19 20 15 24 26 15 24 26 15 24 26 8 16 26 8 16 26 8 16 26 4 9 19 20 4 9 19 20 4 9 19 20 2 8 16 2 8 16 2 8 16 3 9 25 3 9 25 3 9 25 3 8 27 3 8 27 3 8 27 3 4 17 3 4 17 3 4 17 3 24 27 3 24 27 3 24 27 6 24 27 6 24 27 6 24 27 6 25 26 6 25 26 6 25 26 2 5 19 20 2 5 19 20 2 5 19 20 22 28 22 28 22 28 1 2 4 5 9 1 2 4 5 9 30 31 32 30 31 32 7 8 27 7 8 27 7 8 0.4679 -63.1387 145.3026 -143.1801 153.2133 1.6546 63.9814 0.3749 -151.1839 63.5981 -148.8514 0.5847 -145.3072 2.2434 151.6794 3.1904 150.741 -59.823 63.1319 -0.4946 -146.173 -0.3405 -63.967 150.3546 -153.105 143.2685 -2.4099 -63.6745 148.7803 -0.6279 145.007 -2.5382 -151.9464 -3.2633 -150.8085 59.7833 -6.016 68.0174 -142.5252 -127.9988 143.1513 -142.8153 6.6421 21.1685 -67.9668 6.0666 155.524 170.0504 -63.6444 -0.0438 144.1732 -0.1504 63.4502 -152.3328 151.9903 -144.4091 -0.1921 -0.2614 63.3796 -145.2567 -63.8503 -0.2093 151.1544 144.1356 -152.2235 -0.8598 -63.4028 149.0977 -0.2725 145.7257 -1.7738 -151.144 -3.3133 -150.8128 59.817 63.465 -149.0793 0.3818 -145.8144 1.6413 151.1023 3.0998 150.5554 -59.9835 6.0671 -67.8656 142.1081 115.2634 68.1068 -5.8258 -155.8521 177.3032 -142.9793 143.088 -6.9383 -33.783 -148.8701 1.8894 150.8098 63.5916 -145.6489 3.2715 0.5139 151.2734 -59.8061 0.0725 63.3377 -146.9352 147.0704 -149.6644 0.0627 -63.1077 0.1575 149.8846 -63.2434 146.8051 -3.2075 149.3799 -0.5717 -150.5842 -0.0382 -149.9897 59.9977 -0.0045 -63.2842 147.0477 63.209 -0.0708 -149.7389 -147.0622 149.6581 -0.01 63.3753 -0.6861 -148.61 0.4037 -63.6577 148.4183 -148.1285 147.8101 -0.1139 -63.543 148.9463 -0.511 145.5757 -1.935 -151.3924 -3.0888 -150.5995 59.9432 0.3323 145.9916 -63.3185 63.9586 -150.3821 0.3078 -143.8277 1.8316 152.5215 -6.0737 67.8966 -152.9097 -157.13 -68.1247 5.8456 145.0393 140.819 143.0519 -142.9778 -3.7841 -8.0044 149.3419 -63.1978 -0.0461 -0.9122 146.5481 -150.3001 -150.5307 -3.0705 60.0813 63.2293 -149.3552 0.026 -146.1046 1.3109 150.6921 3.2526 150.6681 -59.9507 -68.066 5.7498 148.2627 135.7003 -5.9122 67.9035 -149.5835 -162.1459 142.8351 -143.3492 -0.8362 -13.3986 0.0827 -63.1198 147.1036 -146.9726 149.8249 0.0483 63.3428 0.1403 -149.6363 63.1539 -0.0532 -147.0818 -0.0429 -63.25 149.7214 -149.8047 146.9883 -0.0404 -0.6114 63.3437 -148.6023 -63.6707 0.2845 148.3385 147.8875 -148.1573 -0.1033 -63.3565 -0.1148 146.9409 -0.184 63.0577 -149.8866 149.6457 -147.1126 -0.0569 0.5945 -63.4703 148.515 63.6464 -0.4185 -148.4331 -147.8724 148.0627 0.0481 -0.4122 63.5068 -148.4763 -63.3952 0.5239 148.5407 148.0891 -147.9918 0.025 63.2079 -149.3841 0.0174 -146.8255 0.5824 149.984 3.156 150.564 -60.0345 5.8706 -67.9255 153.8923 -177.5795 -143.0765 143.1273 4.9451 33.4734 68.0131 -5.7831 -143.9653 -115.437 -6.1604 174.4498 -177.8067 2.8036 82.5001 -96.8897 -82.1119 139.4705 66.3438 -151.2701 -9.795 155.2178 16.8001 -56.3265 86.0595 -132.4653 -115.393 2.0223 129.2787 65.2015 -177.3832 -50.1268 0.6477 -63.3375 148.6489 63.6487 -0.3365 -148.3501 -147.8509 148.164 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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|-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) 1323 A 1135 A 1135 2158 1323 193 192 7728.4425637274 32 32 32 1.00e+00 60 F 0.000000 2.877250 0.000000 2.888800 2.888605 0.000000 2.873961 1.779242 1.784429 0.000000 1.780997 1.779752 3.396609 2.879049 0.000000 1.785904 2.888734 2.899413 3.393940 1.782292 0.000000 2.889559 1.784674 2.898149 2.887597 1.782581 1.793349 0.000000 3.395280 1.783862 1.791186 1.784170 2.887840 2.900883 1.791735 0.000000 1.779173 2.881504 1.782844 1.778023 2.884126 2.887882 3.396531 2.887780 0.000000 2.150512 4.795343 4.861789 4.790062 3.416385 3.496004 4.865623 5.541686 3.410310 0.000000 4.803651 2.150691 4.861170 3.418790 3.417961 4.861297 3.483530 3.482529 4.809012 6.398568 0.000000 4.847113 4.844138 2.147619 3.427309 5.543953 4.871819 4.868609 3.448995 3.426006 6.559994 6.553857 0.000000 4.797656 3.414115 3.485961 2.150407 4.802873 5.541322 4.859433 3.483885 3.415357 6.387247 3.960847 4.109264 0.000000 3.427569 3.420097 5.546331 4.813657 2.151325 3.474000 3.470880 4.856776 4.821944 3.977645 3.968584 7.692737 6.423459 0.000000 3.427571 4.846085 4.870827 5.541034 3.424196 2.147462 3.454697 4.873950 4.842903 4.126459 6.557074 6.593703 7.686858 4.083401 0.000000 4.847647 3.426823 4.869043 4.844296 3.425190 3.454273 2.147689 3.450503 5.543947 6.565591 4.102493 6.588015 6.553737 4.078344 4.082522 0.000000 5.542148 3.425292 3.450344 3.426377 4.843767 4.873649 3.451912 2.147270 4.843071 7.686584 4.099912 4.069205 4.104422 6.546968 6.598937 4.073797 0.000000 3.427266 4.825612 3.464622 3.427071 4.828831 4.857643 5.547858 4.857685 2.152217 3.968826 6.447433 4.065862 3.980489 6.467958 6.545900 7.694620 6.546613 0.000000 3.526858 3.551034 5.080127 3.677666 3.460262 4.918202 4.928980 5.026755 3.671427 3.879846 3.955813 6.793997 4.197584 3.797339 6.516238 6.535993 6.701240 4.241265 0.000000 3.155197 3.656074 5.257410 4.079718 3.042525 4.488320 4.719528 5.184599 3.820563 3.193041 4.238690 7.136386 5.019967 2.994776 5.819322 6.223034 7.012414 4.593984 1.081094 0.000000 3.983857 4.430996 5.300423 4.020452 4.415692 5.601797 5.806981 5.626602 3.728166 4.062327 5.012920 6.712803 4.163136 5.007707 7.245942 7.605965 7.289088 3.567574 1.340613 2.107357 0.000000 3.940301 5.052067 5.545962 4.553144 4.727462 5.683551 6.207220 6.127051 3.822755 3.517408 5.904696 6.900390 4.911596 5.296918 7.147324 8.079453 7.936992 3.300768 2.101338 2.431011 1.084142 0.000000 4.085283 3.261668 5.223591 3.607693 3.598237 5.212762 4.837469 4.842091 4.100622 4.794621 3.121801 6.924347 3.869113 3.881181 6.905730 6.254517 6.260792 4.893994 1.084139 1.851616 2.117801 3.074410 0.000000 1.785620 3.395875 1.793202 2.886978 2.888252 1.790476 2.898829 2.900222 1.782522 3.493366 5.543930 3.454903 4.860625 4.861452 3.448787 4.870843 4.872421 3.464166 5.012909 4.844211 5.283073 5.244878 5.438585 0.000000 3.427628 5.543118 3.454765 4.845206 4.843384 3.448120 4.869592 4.872969 3.425413 4.122047 7.689814 4.084163 6.558709 6.553114 4.065967 6.591187 6.596654 4.064636 6.679142 6.435794 6.681351 6.341317 7.291468 2.147564 0.000000 2.877406 2.876029 1.783870 2.875368 2.874322 1.785299 1.783533 1.785795 2.874421 4.889832 4.879759 3.465279 4.881165 4.870433 3.467662 3.464987 3.468514 4.863724 5.682055 5.561449 6.225947 6.446797 5.791310 1.784632 3.466228 0.000000 4.841455 4.838958 3.434372 4.838870 4.836665 3.436624 3.434239 3.436600 4.836647 6.622071 6.603280 4.082622 6.607362 6.586656 4.088508 4.082480 4.089226 6.574070 7.830918 7.668878 8.354375 8.523561 7.912590 3.435757 4.085450 2.150796 0.000000 5.087247 5.051936 5.727516 4.337495 5.472744 6.629151 6.611664 6.065848 4.369869 5.410069 5.364741 6.785938 3.710152 6.240582 8.447379 8.417306 7.421960 3.854090 2.479149 3.459436 1.476280 2.192673 2.731903 6.100211 7.489015 6.929894 9.010312 0.000000 1.674909 1.678236 2.711059 1.674813 1.682250 2.710743 2.711760 2.710070 1.681140 3.375585 3.392136 4.690061 3.384325 3.408246 4.688915 4.691025 4.687545 3.418567 2.521384 2.589882 3.145043 3.550803 2.749851 2.710656 4.689409 3.169692 5.320488 4.001290 0.000000 6.958605 7.099085 7.869298 6.508690 7.363721 8.588702 8.659523 8.223182 6.420892 6.780788 7.127106 8.835364 5.726785 7.728624 10.244391 10.380557 9.537342 5.561401 4.006068 4.797242 3.007580 3.275162 4.271433 8.105978 9.309700 9.047990 11.142255 2.173889 6.034114 0.000000 5.401505 4.756143 5.752997 4.170937 5.474018 6.759605 6.449674 5.812289 4.637640 6.035413 4.706384 6.820278 3.230995 6.228121 8.668757 8.114626 6.931632 4.482692 2.639515 3.715513 2.146826 3.095026 2.437852 6.359741 7.953095 6.920894 8.983519 1.083496 4.051035 2.676580 0.000000 5.181930 5.338610 5.453270 4.274930 5.819373 6.735150 6.810145 6.057231 4.160199 5.572455 5.917699 6.210662 3.490048 6.875847 8.606350 8.740720 7.371644 3.221218 3.261176 4.178357 2.150126 2.537491 3.585991 5.923543 7.124194 6.852350 8.843199 1.085143 4.214474 2.651336 1.785942 0.000000 C4H5B11I12(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 1689.8174399999996 AuxInfo=1/0/N:19,21,28,30;29,1,5,9,2,4,6,24,7,3,8,26,10,14,18,11,13,15,25,16,12,17,27/E:;(2,3,4,5,6)(7,8,9,10,11)(13,14,15,16,17)(18,19,20,21,22)/CRV:1.3,2.3;1.5,2.6,3.6,4.6,5.6,6.6,7.6,8.6,9.6,10.6,11.6,12.6/rA:32nB6B6B6B6B6B6B6B6B6IIIIIIIIIC3HC3HHB6IB6ICC5IHH/rB:;;s2s3;s1s2;s1s5;s2s5s6;s2s3s4s7;s1s3s4;s1;s2;s3;s4;s5;s6;s7;s8;s9;;s19;s19;s21;s19;s1s3s6s9;s24;s3s6s7s8s24;s26;s21;s1s2s4s5s9;s28;s28;s28;/rC:-.1443,-1.4517,.6291;.0132,1.4136,.838;.648,.1167,-1.6638;-.6163,1.0102,-.7765;.3107,-.11,1.7084;1.575,-1.0165,.8388;1.6726,.7696,.9673;1.0964,1.469,-.5783;-.7088,-.7604,-.91;-1.0756,-3.2195,1.4242;-.6973,3.151,1.8878;.8182,.2678,-3.7994;-2.1061,2.2533,-1.7036;-.0074,-.2391,3.8321;2.9236,-2.3157,1.8901;3.1474,1.7503,2.1822;1.8345,3.3395,-1.3316;-2.2718,-1.709,-2.0455;-3.1459,.049,1.7139;-2.6125,-.5957,2.3985;-3.9995,-.4654,.8173;-4.0828,-1.5409,.7089;-3.0673,1.1192,1.8685;.9427,-1.4196,-.7871;1.4892,-3.2312,-1.8026;2.0534,-.0387,-.5763;4.0613,-.0902,-1.3454;-4.8457,.3643,-.063;-.9061,.0382,.5562;-6.9388,.0368,.4244;-4.6799,1.4272,.0663;-4.777,.0867,-1.1098; 0.0337215 0.0240437 0.0239047 1 -4001.03067523 0.7647 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. CalDSu exits because no D1Ps are significant. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. Defaulting to unpruned grid for atomic number 53. 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 3.67D-13 1.01D-09 XBig12= 1.09D+03 6.93D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 3.67D-13 1.01D-09 XBig12= 1.94D+02 2.43D+00. 96 vectors produced by pass 2 Test12= 3.67D-13 1.01D-09 XBig12= 7.36D+00 3.76D-01. 96 vectors produced by pass 3 Test12= 3.67D-13 1.01D-09 XBig12= 3.67D-01 5.51D-02. 96 vectors produced by pass 4 Test12= 3.67D-13 1.01D-09 XBig12= 1.10D-02 9.37D-03. 96 vectors produced by pass 5 Test12= 3.67D-13 1.01D-09 XBig12= 3.24D-04 1.49D-03. 96 vectors produced by pass 6 Test12= 3.67D-13 1.01D-09 XBig12= 7.82D-06 2.41D-04. 96 vectors produced by pass 7 Test12= 3.67D-13 1.01D-09 XBig12= 1.28D-07 2.67D-05. 82 vectors produced by pass 8 Test12= 3.67D-13 1.01D-09 XBig12= 1.57D-09 2.69D-06. 23 vectors produced by pass 9 Test12= 3.67D-13 1.01D-09 XBig12= 2.02D-11 2.47D-07. 3 vectors produced by pass 10 Test12= 3.67D-13 1.01D-09 XBig12= 3.62D-13 2.81D-08. 3 vectors produced by pass 11 Test12= 3.67D-13 1.01D-09 XBig12= 4.87D-12 1.27D-07. 3 vectors produced by pass 12 Test12= 3.67D-13 1.01D-09 XBig12= 6.20D-12 1.24D-07. 3 vectors produced by pass 13 Test12= 3.67D-13 1.01D-09 XBig12= 6.25D-12 8.24D-08. 3 vectors produced by pass 14 Test12= 3.67D-13 1.01D-09 XBig12= 2.22D-12 5.89D-08. 3 vectors produced by pass 15 Test12= 3.67D-13 1.01D-09 XBig12= 1.33D-12 4.42D-08. 3 vectors produced by pass 16 Test12= 3.67D-13 1.01D-09 XBig12= 1.15D-12 4.29D-08. 3 vectors produced by pass 17 Test12= 3.67D-13 1.01D-09 XBig12= 5.66D-13 2.31D-08. 3 vectors produced by pass 18 Test12= 3.67D-13 1.01D-09 XBig12= 1.28D-12 6.06D-08. 3 vectors produced by pass 19 Test12= 3.67D-13 1.01D-09 XBig12= 1.95D-13 1.45D-08. 3 vectors produced by pass 20 Test12= 3.67D-13 1.01D-09 XBig12= 7.21D-13 3.27D-08. 3 vectors produced by pass 21 Test12= 3.67D-13 1.01D-09 XBig12= 5.55D-13 2.26D-08. 3 vectors produced by pass 22 Test12= 3.67D-13 1.01D-09 XBig12= 3.24D-13 2.39D-08. 3 vectors produced by pass 23 Test12= 3.67D-13 1.01D-09 XBig12= 9.70D-13 4.32D-08. 3 vectors produced by pass 24 Test12= 3.67D-13 1.01D-09 XBig12= 2.84D-13 2.25D-08. 3 vectors produced by pass 25 Test12= 3.67D-13 1.01D-09 XBig12= 9.82D-13 4.64D-08. 3 vectors produced by pass 26 Test12= 3.67D-13 1.01D-09 XBig12= 3.16D-13 2.27D-08. 3 vectors produced by pass 27 Test12= 3.67D-13 1.01D-09 XBig12= 8.24D-13 2.82D-08. 3 vectors produced by pass 28 Test12= 3.67D-13 1.01D-09 XBig12= 5.52D-13 2.32D-08. 3 vectors produced by pass 29 Test12= 3.67D-13 1.01D-09 XBig12= 3.96D-13 2.49D-08. 3 vectors produced by pass 30 Test12= 3.67D-13 1.01D-09 XBig12= 7.98D-13 3.19D-08. 3 vectors produced by pass 31 Test12= 3.67D-13 1.01D-09 XBig12= 6.38D-13 2.20D-08. 3 vectors produced by pass 32 Test12= 3.67D-13 1.01D-09 XBig12= 7.06D-13 2.39D-08. 3 vectors produced by pass 33 Test12= 3.67D-13 1.01D-09 XBig12= 1.87D-13 1.36D-08. 3 vectors produced by pass 34 Test12= 3.67D-13 1.01D-09 XBig12= 5.52D-13 2.49D-08. 3 vectors produced by pass 35 Test12= 3.67D-13 1.01D-09 XBig12= 7.21D-14 9.44D-09. 3 vectors produced by pass 36 Test12= 3.67D-13 1.01D-09 XBig12= 4.09D-13 2.20D-08. 3 vectors produced by pass 37 Test12= 3.67D-13 1.01D-09 XBig12= 4.08D-13 1.57D-08. 3 vectors produced by pass 38 Test12= 3.67D-13 1.01D-09 XBig12= 5.72D-13 2.81D-08. 3 vectors produced by pass 39 Test12= 3.67D-13 1.01D-09 XBig12= 4.23D-13 1.98D-08. 3 vectors produced by pass 40 Test12= 3.67D-13 1.01D-09 XBig12= 8.29D-13 2.78D-08. 3 vectors produced by pass 41 Test12= 3.67D-13 1.01D-09 XBig12= 1.12D-13 1.07D-08. 3 vectors produced by pass 42 Test12= 3.67D-13 1.01D-09 XBig12= 2.42D-13 1.46D-08. 3 vectors produced by pass 43 Test12= 3.67D-13 1.01D-09 XBig12= 2.04D-13 1.35D-08. 3 vectors produced by pass 44 Test12= 3.67D-13 1.01D-09 XBig12= 6.38D-13 3.31D-08. 3 vectors produced by pass 45 Test12= 3.67D-13 1.01D-09 XBig12= 4.44D-13 2.16D-08. 3 vectors produced by pass 46 Test12= 3.67D-13 1.01D-09 XBig12= 4.35D-13 2.11D-08. 3 vectors produced by pass 47 Test12= 3.67D-13 1.01D-09 XBig12= 1.94D-13 1.32D-08. 3 vectors produced by pass 48 Test12= 3.67D-13 1.01D-09 XBig12= 4.89D-13 2.68D-08. 2 vectors produced by pass 49 Test12= 3.67D-13 1.01D-09 XBig12= 1.20D-13 9.50D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 992 with 99 vectors. Isotropic polarizability for W= 0.000000 576.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 681.812 5.099 523.988 -3.244 -0.161 524.158 875.283 9.824 812.570 9.461 1.715 815.152 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 B B B B B B B B B I I I I I I I I I C H C H H B I B I C C I H H 11 11 11 11 11 11 11 11 11 127 127 127 127 127 127 127 127 127 13 1 13 1 1 11 127 11 127 13 13 127 1 1 -0.00628 -0.00602 0.00994 -0.00612 -0.00615 0.00990 0.01008 0.00975 -0.00634 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.01508 0.00407 0.02924 -0.00371 0.00219 0.00972 0.00000 0.00234 0.00001 -0.01130 0.42208 0.00006 0.00014 0.00375 -9.01081 -8.63839 14.25283 -8.77965 -8.82530 14.20120 14.45534 13.98825 -9.08760 0.00377 0.00439 0.00181 0.00647 0.00308 0.00256 0.00266 0.00318 0.00771 16.94881 18.17747 32.86978 -16.56139 9.80370 13.94463 0.00181 3.36073 0.00749 -12.70675 474.49553 0.05047 0.61623 16.74596 -3.21528 -3.08239 5.08576 -3.13280 -3.14909 5.06734 5.15803 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0.64333 0.64625 0.65080 0.65764 0.65887 0.66022 0.66037 0.66238 0.66435 0.66457 0.66806 0.67024 0.67470 0.67590 0.67792 0.68062 0.68788 0.68846 0.69170 0.69654 0.69666 0.70033 0.70917 0.71286 0.71681 0.71744 0.72192 0.73045 0.73362 0.73945 0.74766 0.74892 0.75304 0.75556 0.76180 0.76608 0.76810 0.77170 0.77787 0.78523 0.79252 0.80084 0.80592 0.81420 0.81690 0.82326 0.83033 0.83450 0.83623 0.83705 0.83858 0.83902 0.84312 0.84446 0.85045 0.85337 0.86491 0.87500 0.87893 0.88111 0.88444 0.88706 0.89194 0.89570 0.89786 0.90036 0.90282 0.90889 0.91201 0.91597 0.91741 0.91949 0.92511 0.92920 0.93105 0.93476 0.93675 0.93690 0.94101 0.94273 0.94504 0.94531 0.94632 0.94758 0.94927 0.95211 0.95377 0.95458 0.95681 0.95870 0.96385 0.97633 0.97974 0.98286 0.98777 0.99784 1.00239 1.00502 1.00528 1.00644 1.00945 1.01344 1.01659 1.01858 1.02208 1.02689 1.02912 1.03021 1.03710 1.03912 1.04111 1.04197 1.04303 1.04510 1.04536 1.04732 1.05335 1.05905 1.06044 1.06375 1.06985 1.07373 1.07581 1.08211 1.09129 1.09347 1.09561 1.09777 1.10106 1.10171 1.10253 1.10329 1.10405 1.10495 1.10869 1.11124 1.11534 1.11703 1.12097 1.12352 1.12674 1.12966 1.15109 1.15149 1.15512 1.15709 1.16116 1.16282 1.16813 1.17468 1.18298 1.18459 1.19054 1.19548 1.19697 1.19980 1.20059 1.20142 1.20782 1.21036 1.21433 1.21939 1.21946 1.22471 1.23218 1.23774 1.24016 1.24108 1.24232 1.24403 1.25329 1.25514 1.26267 1.26633 1.28222 1.28380 1.28790 1.29035 1.29432 1.29843 1.30553 1.31253 1.31930 1.32252 1.32582 1.33272 1.33916 1.34334 1.34439 1.34956 1.35318 1.36810 1.37093 1.37930 1.39038 1.39469 1.39589 1.40017 1.40159 1.40759 1.40860 1.41278 1.41408 1.41650 1.41818 1.42347 1.42804 1.43860 1.44452 1.44565 1.45570 1.45912 1.46193 1.46696 1.47249 1.47629 1.48037 1.48089 1.48396 1.48459 1.49014 1.49099 1.49841 1.50058 1.50263 1.50411 1.51137 1.51665 1.52428 1.52721 1.53046 1.53484 1.53670 1.54350 1.54706 1.54903 1.55477 1.55619 1.55777 1.56296 1.56495 1.56816 1.57048 1.59462 1.59728 1.60428 1.60464 1.61521 1.61840 1.61989 1.62498 1.62607 1.62764 1.62952 1.63506 1.63964 1.64669 1.64810 1.65760 1.65939 1.66193 1.67017 1.67067 1.67606 1.67638 1.68031 1.68230 1.68295 1.68626 1.68898 1.69168 1.69411 1.69645 1.70357 1.70562 1.70883 1.71130 1.71254 1.71795 1.72359 1.72581 1.72874 1.73143 1.73259 1.73779 1.74314 1.74683 1.74781 1.74938 1.75494 1.75636 1.75838 1.75982 1.76181 1.76926 1.77026 1.77271 1.77320 1.77684 1.78414 1.78742 1.78920 1.79499 1.79577 1.80108 1.80919 1.81022 1.81370 1.81559 1.82203 1.83090 1.83571 1.84075 1.84156 1.84289 1.84413 1.84920 1.85104 1.85365 1.85547 1.85688 1.85802 1.86120 1.86297 1.86500 1.87133 1.87504 1.87614 1.87936 1.88092 1.88983 1.90405 1.90710 1.90964 1.91806 1.92774 1.93649 1.94049 1.94327 1.94964 1.95236 1.95550 1.95816 1.96077 1.96094 1.96543 1.96737 1.97240 1.97437 1.98203 1.99720 2.00058 2.01144 2.01596 2.04721 2.06134 2.07580 2.07714 2.07862 2.08507 2.08700 2.09067 2.10074 2.10993 2.11404 2.12252 2.14238 2.15466 2.16624 2.17644 2.17958 2.19595 2.19632 2.19738 2.20776 2.21755 2.23230 2.24686 2.26445 2.28052 2.28532 2.28917 2.30643 2.31220 2.31477 2.32180 2.32545 2.33018 2.33359 2.34509 2.35032 2.35720 2.36733 2.38574 2.38914 2.40737 2.41609 2.41746 2.43097 2.43706 2.44775 2.45964 2.48690 2.49524 2.50603 2.50812 2.51858 2.52917 2.53071 2.53408 2.53638 2.53979 2.54517 2.56479 2.57818 2.57991 2.61976 2.63382 2.64702 2.65010 2.65330 2.65766 2.66027 2.67402 2.67820 2.68585 2.68770 2.69116 2.69274 2.69772 2.70701 2.71323 2.71745 2.74286 2.74752 2.75000 2.75251 2.76215 2.77209 2.78711 2.79358 2.80002 2.80050 2.81416 2.82219 2.83133 2.83750 2.84169 2.84615 2.85201 2.85720 2.87048 2.87869 2.88222 2.88437 2.88945 2.89400 2.90357 2.90821 2.92490 2.94430 2.95354 2.95548 2.97093 2.97359 2.97835 2.98279 2.99617 2.99891 3.00231 3.00434 3.01221 3.01920 3.02761 3.03259 3.03415 3.04082 3.05426 3.06159 3.07899 3.07981 3.09184 3.10590 3.11404 3.12199 3.12560 3.13336 3.13811 3.14905 3.15683 3.16304 3.17648 3.18104 3.18672 3.19009 3.19969 3.20029 3.20369 3.20443 3.21306 3.23266 3.23447 3.23743 3.23859 3.24018 3.24670 3.25318 3.25823 3.26156 3.26318 3.26414 3.26614 3.26921 3.26955 3.26994 3.27156 3.27341 3.27359 3.27780 3.27953 3.28714 3.29059 3.29486 3.29827 3.29978 3.30324 3.30343 3.30566 3.30734 3.30791 3.31023 3.31102 3.31391 3.32144 3.32354 3.33262 3.33966 3.34119 3.34734 3.35350 3.35717 3.35932 3.36353 3.36562 3.36957 3.37730 3.38176 3.38268 3.38485 3.38794 3.39018 3.39579 3.39959 3.40580 3.40699 3.40917 3.41066 3.41258 3.41414 3.41658 3.42530 3.42596 3.43754 3.44802 3.45803 3.46156 3.47569 3.48164 3.48327 3.48626 3.48922 3.49350 3.50008 3.51053 3.51348 3.52326 3.53017 3.53265 3.53352 3.54460 3.55056 3.55469 3.55737 3.56112 3.56963 3.57467 3.58153 3.58402 3.58891 3.59236 3.60724 3.61379 3.61615 3.62319 3.62714 3.62841 3.63190 3.63284 3.63588 3.64091 3.64281 3.64488 3.65708 3.66099 3.66388 3.67236 3.68032 3.68478 3.68721 3.68940 3.69292 3.70044 3.70296 3.70373 3.71387 3.71698 3.72492 3.73349 3.74490 3.75566 3.77418 3.80604 3.81379 3.82497 3.82849 3.83946 3.84107 3.85402 3.86647 3.87291 3.89880 3.90445 3.93028 3.93434 3.95520 3.97857 3.98207 4.00901 4.02682 4.04345 4.05184 4.07281 4.10495 4.11608 4.12774 4.14441 4.15729 4.17135 4.19916 4.21624 4.24031 4.24333 4.26608 4.28811 4.31801 4.33334 4.37849 4.41802 4.42813 4.45303 4.46005 4.49232 4.50087 4.60018 4.63637 4.67981 4.68641 4.70854 4.79472 4.81067 4.81661 4.86175 4.86209 4.87435 4.88566 4.89023 4.89560 4.90214 4.91189 4.91711 4.97721 4.99236 5.01860 5.05250 5.05493 5.13552 5.17201 5.17918 5.31695 5.35587 5.39597 5.44247 5.47760 5.55083 5.57869 5.66945 5.82340 6.26561 14.84433 14.85297 14.86450 14.86472 14.87186 14.94146 14.94541 14.95094 14.97918 14.98255 15.16837 23.26040 23.30278 23.34922 23.82716 34.57696 34.58679 34.69207 34.69435 34.72137 34.72176 34.73108 34.74731 34.75713 34.75909 34.76264 34.76444 34.77024 34.77158 34.77680 34.77955 34.79027 34.79715 34.79978 34.80496 34.81029 34.81324 34.83478 34.83677 34.87725 34.98929 34.99718 35.00873 35.02177 35.02829 35.04225 35.05141 35.05334 35.06517 35.06868 35.07280 42.90056 43.16822 43.20089 43.20334 43.21345 43.21534 43.21856 43.22572 43.22826 43.25081 43.26981 43.27295 117.65056 117.73440 117.74046 117.74156 117.74509 117.74604 117.74820 117.75191 117.75194 117.76066 117.76161 117.76209 2-A. 0.3012 0.1997 0.9324 0.7956 0.4864 -0.3612 -0.5256 0.8506 -0.0125 -0.0168 -0.0138 0.0307 -2.883 -2.365 5.248 -1.029 -0.844 1.873 -0.962 -0.789 1.75 1 B 11 0.3031 -0.3836 0.8723 0.7247 -0.5016 -0.4724 0.6188 0.7754 0.1259 -0.0171 -0.0142 0.0312 -2.92 -2.423 5.343 -1.042 -0.864 1.906 -0.974 -0.808 1.782 2 B 11 0.6274 -0.2081 0.7504 0.1282 0.9781 0.1641 0.7681 0.0067 -0.6403 -0.0075 -0.0069 0.0143 -1.282 -1.174 2.457 -0.458 -0.419 0.877 -0.428 -0.392 0.819 3 B 11 0.199 0.7753 0.5994 0.946 -0.3118 0.0892 -0.2561 -0.5492 0.7955 -0.0171 -0.014 0.0311 -2.926 -2.405 5.331 -1.044 -0.858 1.902 -0.976 -0.802 1.778 4 B 11 0.0622 0.9957 0.0691 -0.6204 -0.0157 0.7841 0.7818 -0.0916 0.6167 -0.0167 -0.014 0.0308 -2.868 -2.401 5.269 -1.023 -0.857 1.88 -0.957 -0.801 1.757 5 B 11 -0.0528 -0.5807 0.8124 0.2547 0.7788 0.5732 0.9656 -0.2372 -0.1068 -0.0077 -0.007 0.0147 -1.313 -1.196 2.509 -0.468 -0.427 0.895 -0.438 -0.399 0.837 6 B 11 0.0061 0.4384 0.8988 -0.1522 0.8887 -0.4325 0.9883 0.1341 -0.0722 -0.0078 -0.007 0.0147 -1.332 -1.19 2.522 -0.475 -0.425 0.9 -0.444 -0.397 0.841 7 B 11 -0.3754 0.9185 -0.1244 0.3478 0.2639 0.8997 0.8592 0.2944 -0.4185 -0.0078 -0.0069 0.0147 -1.333 -1.183 2.516 -0.476 -0.422 0.898 -0.445 -0.394 0.839 8 B 11 -0.15 0.8593 -0.4889 0.9697 0.2243 0.0967 -0.1928 0.4596 0.867 -0.0166 -0.0133 0.0299 -2.848 -2.277 5.126 -1.016 -0.813 1.829 -0.95 -0.76 1.71 9 B 11 0.2264 0.2865 0.931 0.9436 -0.3015 -0.1367 0.2415 0.9094 -0.3386 -0.0065 -0.0048 0.0112 -0.695 -0.512 1.206 -0.248 -0.183 0.43 -0.232 -0.171 0.402 10 I 127 0.2222 -0.4167 0.8815 0.9706 0.1807 -0.1593 -0.0929 0.8909 0.4446 -0.0064 -0.0056 0.012 -0.687 -0.602 1.289 -0.245 -0.215 0.46 -0.229 -0.201 0.43 11 I 127 0.728 -0.5825 0.3616 0.5229 0.8128 0.2567 -0.4434 0.0022 0.8963 -0.0025 -0.0023 0.0048 -0.269 -0.252 0.521 -0.096 -0.09 0.186 -0.09 -0.084 0.174 12 I 127 0.1782 0.7095 0.6818 0.8722 0.2069 -0.4433 -0.4555 0.6736 -0.582 -0.0064 -0.0053 0.0117 -0.689 -0.569 1.258 -0.246 -0.203 0.449 -0.23 -0.19 0.42 13 I 127 -0.0356 0.9963 0.0788 0.9987 0.0383 -0.0327 0.0356 -0.0775 0.9964 -0.0061 -0.005 0.0111 -0.654 -0.542 1.196 -0.233 -0.193 0.427 -0.218 -0.181 0.399 14 I 127 -0.3961 -0.4263 0.8133 0.287 0.7839 0.5506 0.8722 -0.4515 0.1881 -0.0026 -0.0025 0.0051 -0.28 -0.263 0.544 -0.1 -0.094 0.194 -0.094 -0.088 0.181 15 I 127 -0.3806 0.4697 0.7965 -0.1161 0.8303 -0.5451 0.9174 0.3 0.2615 -0.0026 -0.0024 0.0051 -0.281 -0.263 0.543 -0.1 -0.094 0.194 -0.094 -0.088 0.181 16 I 127 -0.6267 0.7737 0.0929 0.3824 0.2015 0.9017 0.679 0.6006 -0.4222 -0.0027 -0.0025 0.0052 -0.291 -0.27 0.561 -0.104 -0.096 0.2 -0.097 -0.09 0.187 17 I 127 -0.2208 0.843 -0.4906 -0.6408 0.2538 0.7246 0.7353 0.4743 0.4841 -0.0067 -0.0025 0.0092 -0.723 -0.267 0.989 -0.258 -0.095 0.353 -0.241 -0.089 0.33 18 I 127 -0.5421 -0.0481 0.839 -0.1859 0.9805 -0.0639 0.8195 0.1906 0.5404 -0.041 0.0096 0.0314 -5.503 1.287 4.216 -1.964 0.459 1.504 -1.836 0.429 1.406 19 C 13 -0.502 0.8621 0.0683 0.7521 0.3962 0.5266 -0.427 -0.3158 0.8473 -0.0103 -0.0012 0.0115 -5.491 -0.658 6.149 -1.959 -0.235 2.194 -1.832 -0.22 2.051 20 H 1 -0.3859 0.8219 -0.4189 0.5466 0.5696 0.6139 0.7432 0.0079 -0.669 -0.1288 -0.1248 0.2536 -17.281 -16.747 34.028 -6.166 -5.976 12.142 -5.764 -5.586 11.351 21 C 13 0.548 -0.1878 0.8151 0.8016 -0.1604 -0.5759 0.2389 0.969 0.0626 -0.0166 -0.0018 0.0184 -8.872 -0.966 9.837 -3.166 -0.345 3.51 -2.959 -0.322 3.281 22 H 1 0.1591 0.7795 -0.6059 0.7285 0.3216 0.6049 0.6664 -0.5376 -0.5167 -0.0096 -4.0E-4 0.01 -5.13 -0.195 5.325 -1.831 -0.069 1.9 -1.711 -0.065 1.776 23 H 1 0.4391 0.8876 0.139 0.3549 -0.3134 0.8808 0.8254 -0.3374 -0.4526 -0.0074 -0.0067 0.0141 -1.271 -1.141 2.412 -0.453 -0.407 0.861 -0.424 -0.381 0.805 24 B 11 0.5406 0.767 -0.3457 0.6189 -0.0843 0.7809 -0.5698 0.6361 0.5203 -0.0025 -0.0023 0.0048 -0.266 -0.252 0.518 -0.095 -0.09 0.185 -0.089 -0.084 0.173 25 I 127 0.3423 0.4241 0.8384 -0.1247 0.905 -0.4068 0.9313 -0.0347 -0.3627 -0.0031 -0.0031 0.0062 -0.533 -0.527 1.06 -0.19 -0.188 0.378 -0.178 -0.176 0.354 26 B 11 0.36 0.0627 0.9308 0.0052 0.9976 -0.0692 0.9329 -0.0297 -0.3588 -0.0018 -0.0018 0.0035 -0.189 -0.189 0.378 -0.067 -0.067 0.135 -0.063 -0.063 0.126 27 I 127 0.8794 0.2311 -0.4163 -0.0147 0.8871 0.4613 0.4759 -0.3995 0.7835 -0.0141 0.0037 0.0104 -1.892 0.491 1.402 -0.675 0.175 0.5 -0.631 0.164 0.468 28 C 13 -0.1368 0.8951 -0.4243 0.3308 0.4451 0.8321 0.9337 -0.0265 -0.357 -0.4 -0.3993 0.7993 -53.673 -53.581 107.254 -19.152 -19.119 38.271 -17.903 -17.873 35.776 29 C 13 -0.0859 -0.3849 0.919 0.051 0.9195 0.3898 0.995 -0.0803 0.0593 -0.0089 -0.0087 0.0177 -0.96 -0.94 1.9 -0.343 -0.336 0.678 -0.32 -0.314 0.634 30 I 127 0.2624 0.6602 0.7037 0.6584 0.4107 -0.6308 0.7055 -0.6288 0.3269 -0.004 -0.0014 0.0054 -2.135 -0.722 2.856 -0.762 -0.258 1.019 -0.712 -0.241 0.953 31 H 1 -214.9611 -0.0004 -0.0004 0.0001 1.6723 2.2015 3.7894 14.1471 23.7771 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -214.9610 14.0337 23.7685 49.4722 53.3792 54.1564 56.2433 57.0079 58.7349 61.3463 63.4935 66.9533 68.3707 68.5929 69.3764 69.9549 70.7496 71.7726 78.9836 79.2762 83.8027 84.4734 88.1319 93.6416 106.4783 138.0309 147.1348 147.1996 147.5618 148.0100 149.3455 152.9956 154.8471 154.8823 305.0655 325.7087 345.5840 347.5730 361.1560 388.1612 389.3319 402.9696 531.9071 540.7628 542.3273 584.9265 595.7356 597.0008 597.1728 672.1118 673.7452 694.3455 696.3338 733.8878 735.3699 751.9461 761.5510 764.1903 782.4719 806.4379 811.9363 812.1990 814.6568 849.8298 850.0133 853.1308 883.2986 921.0628 923.3178 925.9520 926.6416 948.6361 952.5032 960.2132 967.3585 968.6292 995.3235 1029.0937 1081.7898 1182.8314 1221.7828 1316.4798 1434.5063 1482.1937 1631.3538 3137.5028 3160.6520 3190.4691 3216.0496 3263.2138 6.6899 72.1048 51.0698 11.5975 116.5566 55.2029 66.0118 78.3516 76.9978 72.5027 85.0109 59.9559 49.0683 105.2561 111.8345 104.9106 89.0175 66.4160 60.8250 102.5615 59.8075 57.0817 33.6066 4.5558 4.8131 4.3215 103.8854 104.0120 103.0591 55.3113 106.6382 97.0098 110.0497 112.9289 2.7756 9.7950 11.3305 10.8327 11.1807 11.7695 12.4997 2.1633 2.7552 10.7137 11.0196 8.2705 11.0219 11.1240 11.1078 11.1364 11.1376 11.2060 10.8305 10.8947 10.9111 1.7649 9.8685 5.9196 8.3806 11.0612 11.0136 10.7218 10.5385 8.4465 10.9163 1.3965 10.8212 10.9491 11.0422 11.0038 10.8116 9.2105 5.4403 2.2080 10.2043 10.3658 1.2183 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0.325098e+01 0.512015 1.178958 11 0.308164e+01 0.488782 1.125462 12 0.301719e+01 0.479603 1.104327 13 0.300733e+01 0.478181 1.101053 14 0.297306e+01 0.473203 1.089590 15 0.294824e+01 0.469563 1.081209 16 0.291481e+01 0.464610 1.069804 17 0.287286e+01 0.458314 1.055307 18 0.260783e+01 0.416279 0.958517 19 0.259808e+01 0.414653 0.954774 20 0.245600e+01 0.390228 0.898533 21 0.243623e+01 0.386718 0.890452 22 0.233367e+01 0.368040 0.847443 23 0.219424e+01 0.341283 0.785834 24 0.192492e+01 0.284413 0.654885 25 0.147389e+01 0.168466 0.387907 26 0.137924e+01 0.139641 0.321536 27 0.137861e+01 0.139442 0.321077 28 0.137509e+01 0.138330 0.318517 29 0.137075e+01 0.136958 0.315357 30 0.135797e+01 0.132891 0.305992 31 0.132417e+01 0.121943 0.280784 32 0.130762e+01 0.116481 0.268207 33 0.130731e+01 0.116377 0.267969 34 0.621607e+00 -0.206484 -0.475447 35 0.575166e+00 -0.240207 -0.553096 36 0.535400e+00 -0.271321 -0.624741 37 0.531656e+00 -0.274369 -0.631759 38 0.507119e+00 -0.294890 -0.679009 39 0.463124e+00 -0.334303 -0.769761 40 0.461346e+00 -0.335973 -0.773607 41 0.441343e+00 -0.355224 -0.817933 42 0.300136e+00 -0.522682 -1.203520 43 0.292772e+00 -0.533470 -1.228360 44 0.291495e+00 -0.535369 -1.232732 45 0.259228e+00 -0.586318 -1.350047 46 0.251746e+00 -0.599038 -1.379335 47 0.250887e+00 -0.600521 -1.382752 48 0.250771e+00 -0.600723 -1.383216 0.893719e+18 17.951201 41.334167 1 0.152718e+02 1.183891 2.726010 2 0.922802e+01 0.965109 2.222245 3 0.470859e+01 0.672891 1.549388 4 0.440357e+01 0.643805 1.482415 5 0.434816e+01 0.638306 1.469753 6 0.420702e+01 0.623975 1.436755 7 0.415791e+01 0.618876 1.425014 8 0.405172e+01 0.607640 1.399143 9 0.390258e+01 0.591352 1.361639 10 0.378921e+01 0.578549 1.332157 11 0.362194e+01 0.558941 1.287010 12 0.355834e+01 0.551248 1.269294 13 0.354861e+01 0.550059 1.266557 14 0.351481e+01 0.545901 1.256984 15 0.349034e+01 0.542868 1.249999 16 0.345738e+01 0.538747 1.240511 17 0.341604e+01 0.533523 1.228483 18 0.315533e+01 0.499044 1.149092 19 0.314576e+01 0.497725 1.146055 20 0.300638e+01 0.478043 1.100736 21 0.298701e+01 0.475237 1.094273 22 0.288663e+01 0.460392 1.060091 23 0.275048e+01 0.439409 1.011777 24 0.248880e+01 0.395990 0.911800 25 0.205639e+01 0.313106 0.720954 26 0.196708e+01 0.293821 0.676549 27 0.196648e+01 0.293690 0.676246 28 0.196317e+01 0.292958 0.674560 29 0.195909e+01 0.292055 0.672482 30 0.194710e+01 0.289387 0.666339 31 0.191542e+01 0.282265 0.649938 32 0.189995e+01 0.278743 0.641828 33 0.189966e+01 0.278676 0.641675 34 0.129774e+01 0.113189 0.260627 35 0.126211e+01 0.101098 0.232787 36 0.123257e+01 0.090810 0.209098 37 0.122983e+01 0.089847 0.206879 38 0.121216e+01 0.083559 0.192403 39 0.118153e+01 0.072445 0.166811 40 0.118032e+01 0.072001 0.165788 41 0.116692e+01 0.067041 0.154369 42 0.108317e+01 0.034695 0.079887 43 0.107941e+01 0.033186 0.076414 44 0.107877e+01 0.032927 0.075817 45 0.106320e+01 0.026617 0.061287 46 0.105980e+01 0.025224 0.058080 47 0.105941e+01 0.025066 0.057716 48 0.105936e+01 0.025044 0.057667 0.200000e+01 0.301030 0.693147 0.274762e+10 9.438956 21.733999 0.197139e+09 8.294772 19.099419 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.9060 0.1535 0.6502 2.9818 -463.1555 -440.8693 -441.0214 -0.3314 1.1300 -0.0347 -14.8067 7.4794 7.3273 -0.3314 1.1300 -0.0347 166.1832 0.3339 -17.2384 -8.3399 -2.1209 -22.4491 -2.2209 -0.1430 -4.6055 0.6702 -20732.4217 -10526.5211 -10437.1413 46.1337 146.5627 1.2548 3.9326 75.9041 3.2108 -4998.6420 -5020.5644 -3493.6001 -6.4772 15.1919 1.9950 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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) 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