Orca 5.0.2 RELEASE 1 2 3 4 5 17s13p8d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 6s5p4d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 0 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 Br F F O O O C C C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 1 2 2 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 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:4.2513,-2.6397,-.0037;2.3594,-2.0302,-1.8033;1.9469,-3.8211,-.7067;-3.871,.8198,.2979;1.7192,-1.8645,.3226;.1485,3.7025,-.743;-3.9775,-1.5668,-.012;-4.398,-.3619,.8392;-2.4572,-1.6895,.0339;-4.4811,-1.4052,-1.4504;-4.6733,-2.7894,.5908;-1.8199,-2.562,.9151;-1.6448,-.8839,-.7672;-4.0714,1.9593,1.0928;-.4365,-2.6417,.9911;-.2611,-.9358,-.6944;.3297,-1.8228,.1862;-3.2268,3.0845,.5642;-1.9158,2.8389,.1642;-3.7352,4.3763,.4947;-1.1245,3.8875,-.282;-2.936,5.4158,.0386;-1.6265,5.181,-.3467;2.4084,-2.5715,-.5785;1.0166,2.8368,-.1417;1.9815,2.2668,-.9637;1.011,2.5754,1.2233;2.9488,1.4386,-.4152;1.9789,1.7344,1.7554;2.9523,1.1667,.9463;-5.4967,-.3154,.8791;-4.0448,-.505,1.8713;-4.2113,-2.2738,-2.0538;-5.57,-1.3257,-1.4578;-4.0922,-.5218,-1.9541;-4.3609,-3.7103,.0961;-5.7536,-2.7014,.4652;-4.4853,-2.9015,1.6597;-2.3945,-3.2076,1.5647;-2.081,-.1899,-1.471;-5.1285,2.2564,1.1069;-3.7904,1.7536,2.136;.034,-3.3264,1.6851;.3365,-.2747,-1.3081;-1.5164,1.833,.2018;-4.759,4.5707,.7901;-3.3362,6.4198,-.019;-.9993,5.9882,-.7038;1.9767,2.4805,-2.0255;.2729,3.0238,1.8759;3.7029,1.0065,-1.0605;1.973,1.5327,2.8189;3.7049,.5183,1.374; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1732 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 244 Dim 1269 ENuc 3523.6499179856 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 5.173e-06 Time for diagonalization 1.028 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.883 sec Total time needed 1.927 sec 35 9 9 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:4.2513,-2.6397,-.0037;2.3594,-2.0302,-1.8033;1.9469,-3.8211,-.7067;-3.871,.8198,.2979;1.7192,-1.8645,.3226;.1485,3.7025,-.743;-3.9775,-1.5668,-.012;-4.398,-.3619,.8392;-2.4572,-1.6895,.0339;-4.4811,-1.4052,-1.4504;-4.6733,-2.7894,.5908;-1.8199,-2.562,.9151;-1.6448,-.8839,-.7672;-4.0714,1.9593,1.0928;-.4365,-2.6417,.9911;-.2611,-.9358,-.6944;.3297,-1.8228,.1862;-3.2268,3.0845,.5642;-1.9158,2.8389,.1642;-3.7352,4.3763,.4947;-1.1245,3.8875,-.282;-2.936,5.4158,.0386;-1.6265,5.181,-.3467;2.4084,-2.5715,-.5785;1.0166,2.8368,-.1417;1.9815,2.2668,-.9637;1.011,2.5754,1.2233;2.9488,1.4386,-.4152;1.9789,1.7344,1.7554;2.9523,1.1667,.9463;-5.4967,-.3154,.8791;-4.0448,-.505,1.8713;-4.2113,-2.2738,-2.0538;-5.57,-1.3257,-1.4578;-4.0922,-.5218,-1.9541;-4.3609,-3.7103,.0961;-5.7536,-2.7014,.4652;-4.4853,-2.9015,1.6597;-2.3945,-3.2076,1.5647;-2.081,-.1899,-1.471;-5.1285,2.2564,1.1069;-3.7904,1.7536,2.136;.034,-3.3264,1.6851;.3365,-.2747,-1.3081;-1.5164,1.833,.2018;-4.759,4.5707,.7901;-3.3362,6.4198,-.019;-.9993,5.9882,-.7038;1.9767,2.4805,-2.0255;.2729,3.0238,1.8759;3.7029,1.0065,-1.0605;1.973,1.5327,2.8189;3.7049,.5183,1.374; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "1-OCTANOL" 454.1558063999997 AuxInfo=1/0/N:10,11,30,28,29,22,20,26,27,23,12,13,15,16,19,14,8,18,9,25,17,21,7,24,1,2,3,4,6,5/E:(1,2)(4,5)(8,9)(11,12)(13,14)(26,27)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.3,19.3,20.3,21.3,22.3/rA:53nBrFFOOOCCC3CCC3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;s4s7;s7;s7;s7;s9;s9;s4;s12;s13;s5s15s16;s14;s18;s18;s6s19;s20;s21s22;s1s2s3s5;s6;s25;s25;s26;s27;s28s29;s8;s8;s10;s10;s10;s11;s11;s11;s12;s13;s14;s14;s15;s16;s19;s20;s22;s23;s26;s27;s28;s29;s30;/rC:4.2513,-2.6397,-.0037;2.3594,-2.0302,-1.8033;1.9469,-3.8211,-.7067;-3.871,.8198,.2979;1.7192,-1.8645,.3226;.1485,3.7025,-.743;-3.9775,-1.5668,-.012;-4.398,-.3619,.8392;-2.4572,-1.6895,.0339;-4.4811,-1.4052,-1.4504;-4.6733,-2.7894,.5908;-1.8199,-2.562,.9151;-1.6448,-.8839,-.7672;-4.0714,1.9593,1.0928;-.4365,-2.6417,.9911;-.2611,-.9358,-.6944;.3297,-1.8228,.1862;-3.2268,3.0845,.5642;-1.9158,2.8389,.1642;-3.7352,4.3763,.4947;-1.1245,3.8875,-.282;-2.936,5.4158,.0386;-1.6265,5.181,-.3467;2.4084,-2.5715,-.5785;1.0166,2.8368,-.1417;1.9815,2.2668,-.9637;1.011,2.5754,1.2233;2.9488,1.4386,-.4152;1.9789,1.7344,1.7554;2.9523,1.1667,.9463;-5.4967,-.3154,.8791;-4.0448,-.505,1.8713;-4.2113,-2.2738,-2.0538;-5.57,-1.3257,-1.4578;-4.0922,-.5218,-1.9541;-4.3609,-3.7103,.0961;-5.7536,-2.7014,.4652;-4.4853,-2.9015,1.6597;-2.3945,-3.2076,1.5647;-2.081,-.1899,-1.471;-5.1285,2.2564,1.1069;-3.7904,1.7536,2.136;.034,-3.3264,1.6851;.3365,-.2747,-1.3081;-1.5164,1.833,.2018;-4.759,4.5707,.7901;-3.3362,6.4198,-.019;-.9993,5.9882,-.7038;1.9767,2.4805,-2.0255;.2729,3.0238,1.8759;3.7029,1.0065,-1.0605;1.973,1.5327,2.8189;3.7049,.5183,1.374; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br F O C H 3.0600 1.7300 1.6280 1.8500 1.2000 Solvent: 1-OCTANOL Soln 1.4295 Soln25 1.4279 Sola 0.3700 Solb 0.4800 Solg 39.0100 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2994 GEPOL Volume 3278.8642 GEPOL Surface-area 1700.2534 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.9s) Overall time for CPCM initialization 0.9s -3928.11314937 3523.64991799 -7451.76306736 -12444.83048181 4993.06741445 -0.02169049 -7846.91631994 3918.80317057 2.00237572 121.999976097218 121.999976097218 243.999952194436 -198.381093512299 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 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1173 1174 1175 1176 1177 1178 1179 1180 1181 1182 1183 1184 1185 1186 1187 1188 1189 1190 1191 1192 1193 1194 1195 1196 1197 1198 1199 1200 1201 1202 1203 1204 1205 1206 1207 1208 1209 1210 1211 1212 1213 1214 1215 1216 1217 1218 1219 1220 1221 1222 1223 1224 1225 1226 1227 1228 1229 1230 1231 1232 1233 1234 1235 1236 1237 1238 1239 1240 1241 1242 1243 1244 1245 1246 1247 1248 1249 1250 1251 1252 1253 1254 1255 1256 1257 1258 1259 1260 1261 1262 1263 1264 1265 1266 1267 1268 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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23.0648 23.1107 23.1858 23.2740 23.3964 23.4852 23.6622 23.7780 23.9606 24.0252 24.1199 24.3332 24.5005 24.5571 24.7527 24.8500 24.9178 25.0138 25.1236 25.2939 25.3398 25.5439 25.6675 25.8113 25.9097 25.9917 26.0642 26.1344 26.2334 26.4879 26.5480 26.6453 26.9220 26.9266 27.1403 27.2059 27.3497 27.5082 27.6648 27.7306 27.8922 27.9915 28.0830 28.1349 28.2780 28.5176 28.6524 28.6682 28.8629 28.9299 29.1741 29.2956 29.3907 29.4778 29.5423 29.7487 29.7961 29.9136 30.0351 30.2052 30.3024 30.3597 30.5806 30.7129 30.8383 30.8782 31.1078 31.1508 31.2533 31.3149 31.5191 31.6282 31.8349 32.0172 32.2069 32.3382 32.4410 32.4722 32.5931 32.8690 33.0520 33.0692 33.1258 33.2250 33.2819 33.4306 33.6206 33.6392 33.9671 34.0664 34.1692 34.2759 34.3515 34.4280 34.5454 34.8595 34.9983 35.0868 35.2193 35.3609 35.5361 35.6198 35.7895 35.9685 36.0873 36.1573 36.2296 36.3322 36.4262 36.5778 36.6973 36.7867 36.9801 37.1923 37.2664 37.3743 37.4921 37.7076 37.8013 37.9177 38.0501 38.1319 38.2259 38.3271 38.4207 38.4853 38.6417 38.7971 38.9330 38.9586 39.0536 39.3163 39.3259 39.4784 39.5593 39.6805 39.7459 39.8613 39.9547 40.1608 40.2372 40.4499 40.5062 40.6388 40.7320 40.8155 40.9283 41.0252 41.1541 41.2651 41.3260 41.4184 41.4678 41.7700 41.8819 41.9395 42.0811 42.2499 42.3566 42.4174 42.5101 42.6562 42.7518 42.9607 43.0181 43.1024 43.3746 43.6564 43.7470 43.9107 43.9738 44.1389 44.1749 44.2559 44.3447 44.4328 44.5295 44.6824 44.7189 44.8427 44.9129 45.0639 45.1736 45.3472 45.4903 45.6268 45.7150 45.8055 45.8922 45.9658 46.1650 46.4445 46.4962 46.5359 46.6908 46.7688 46.8978 47.0819 47.1594 47.2356 47.5123 47.5475 47.6553 47.7705 47.7975 47.9754 48.1614 48.4853 48.6465 48.6631 48.7837 48.8052 49.1883 49.2365 49.3052 49.4392 49.4681 49.7940 49.8918 50.1435 50.2865 50.3424 50.5856 50.7629 51.0897 51.2215 51.2454 51.4479 51.6789 51.9550 52.1152 52.2778 52.4399 52.6361 52.7774 52.8934 53.2009 53.2537 53.3992 53.6065 53.8512 54.1168 54.3558 54.4058 54.6015 54.6574 54.9532 55.2322 55.5140 55.6192 55.7577 56.0377 56.2705 56.4069 56.6954 56.7845 56.9518 57.1238 57.2011 57.4157 57.4743 57.7539 57.8778 58.0351 58.2063 58.4560 58.5447 58.7130 59.1478 59.3507 59.4284 59.6826 59.9982 60.2511 60.4092 60.4748 60.6892 60.9269 61.2105 61.4113 61.5613 61.9388 62.1890 62.5759 62.8883 63.0573 63.4099 63.5659 63.7146 63.8378 64.1048 64.2277 64.3245 64.6432 64.7842 64.9364 65.0345 65.5053 65.5630 65.7116 65.7610 65.9194 66.1205 66.2346 66.7307 66.8048 67.1245 67.1758 67.2977 67.3710 67.6553 67.7870 67.9855 68.1137 68.3119 68.3207 68.4908 68.8684 69.1019 69.4856 69.5403 69.7188 69.9905 70.2159 70.4604 70.9239 71.4717 71.9119 71.9382 72.2608 72.3347 72.4540 72.9264 73.1435 73.5065 73.7537 74.0125 74.1485 74.3136 74.5796 74.8134 74.8809 75.0487 75.3779 75.4177 75.5636 75.8500 75.9774 76.3098 76.3726 76.6649 76.7966 76.8781 77.0512 77.1353 77.2322 77.2749 77.5172 77.7249 77.8079 77.8926 78.0172 78.2010 78.3894 78.4234 78.4999 78.6448 78.7528 78.8760 79.0266 79.1421 79.3069 79.4699 79.6855 79.7284 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95.0301 95.2137 95.2605 95.4508 95.5457 95.6276 95.8273 95.8703 95.9705 96.1854 96.2981 96.4192 96.4815 96.7476 96.7698 96.8293 97.0085 97.1254 97.2742 97.4768 97.5591 97.7360 97.8517 97.9354 98.0345 98.1082 98.3406 98.4562 98.5460 98.7356 98.7596 98.8956 99.0251 99.2198 99.4808 99.5891 99.7754 99.8952 100.0707 100.1410 100.3456 100.4149 100.7838 100.9225 101.0220 101.3156 101.3883 101.5168 101.5950 101.7688 101.8084 102.0871 102.1394 102.4285 102.6265 102.7422 102.8891 102.9618 103.0466 103.3301 103.5607 103.6295 103.8602 104.0493 104.3186 104.4350 104.6009 104.6341 104.7338 104.8609 104.9949 105.1108 105.2546 105.5562 105.6145 105.6548 105.7665 105.9871 106.0518 106.0907 106.2407 106.2978 106.3980 106.5495 106.6136 106.6680 106.8643 107.0649 107.2016 107.3505 107.3871 107.4335 107.6816 107.8186 108.0475 108.0699 108.3028 108.3675 108.7088 108.7899 108.9000 108.9970 109.2049 109.3649 109.4579 109.5270 109.6997 109.9174 110.0367 110.2383 110.3564 110.4379 110.6567 110.7721 111.1641 111.2197 111.4545 111.5699 111.7669 111.9173 112.1451 112.1906 112.4204 112.5119 112.6534 112.8924 113.0539 113.1842 113.3684 113.5229 113.6001 113.7989 114.0030 114.1490 114.4238 114.5429 114.7278 114.7765 115.0404 115.0881 115.2936 115.5648 115.6278 115.7303 115.8248 115.8947 116.1030 116.2783 116.4501 116.5019 116.7055 116.8307 117.0550 117.0977 117.1233 117.4278 117.4543 117.5275 117.6288 117.7559 117.7743 118.0159 118.1684 118.2803 118.3801 118.4514 118.5984 118.6352 118.8181 118.8531 119.0343 119.1121 119.2212 119.3248 119.4108 119.4752 119.5399 119.6883 119.8130 119.9920 120.0758 120.1357 120.2820 120.4168 120.6727 120.8169 120.9470 120.9750 121.3272 121.3697 121.3980 121.5613 121.5978 121.9069 122.0645 122.3044 122.5129 122.5728 122.7177 122.8632 123.0933 123.4462 123.5778 123.8922 124.1032 124.4210 124.9579 125.2007 125.3425 125.6364 125.9415 126.2309 126.3930 126.6613 126.7609 126.9401 127.1498 127.6597 127.8407 127.9169 128.4493 128.8063 128.9505 129.0286 129.2746 129.4177 129.4898 129.6011 129.8328 129.9641 130.1225 130.4847 130.6659 130.8667 130.9117 131.1500 131.2825 131.3812 131.5007 131.7200 131.8123 132.0660 132.2652 132.3598 132.3828 132.6099 132.7285 132.8784 133.0471 133.1786 133.4613 133.6411 133.7759 133.8942 134.2854 134.5474 134.5929 134.7811 135.2487 135.4740 135.7393 136.0094 136.1058 136.3730 136.5038 136.8589 137.1169 137.4331 137.7622 137.8262 138.3975 138.4831 138.6150 138.6165 138.8239 138.9592 139.2528 139.3121 139.7548 140.1120 140.3887 140.6532 140.8886 141.2371 141.4991 142.1892 142.8861 143.5960 143.9373 144.2104 144.2787 144.5053 144.6201 144.6519 145.1101 145.3011 145.4473 145.6214 145.6795 146.3431 146.6250 146.8407 146.9837 147.2361 147.6023 147.6441 147.9209 148.1043 148.1814 148.4319 148.5766 148.6792 148.7550 148.7880 149.2733 149.5978 149.7305 150.1050 150.2838 150.7021 150.8677 150.9283 151.2040 151.4659 151.5898 151.8169 152.3039 152.4408 152.7987 152.8357 153.6322 154.0608 154.4641 154.7672 154.9928 155.2606 155.6180 156.0692 156.3884 156.7043 157.0750 157.3037 157.4550 157.5462 157.8123 158.2661 158.5510 159.0153 159.2694 159.7910 159.9725 160.2814 160.8371 161.2275 161.5773 162.0308 162.7987 162.8624 163.5000 163.6638 164.7076 166.1510 167.1066 168.2682 169.6765 170.2064 170.3700 171.1495 171.6818 172.4298 172.7069 173.0242 174.7246 175.3025 176.4522 176.7721 178.6024 180.9262 183.5657 185.4784 185.8244 186.3811 187.7230 188.5369 188.6110 188.6543 188.8551 189.2352 189.4212 189.4778 191.0376 191.6565 191.7969 192.3937 193.3645 194.9575 195.1687 195.4325 195.6923 198.2184 199.7752 199.9461 202.5758 202.6676 205.0364 205.9683 206.1445 206.7524 207.0889 207.8974 209.7286 228.3406 230.2433 231.6769 232.5866 239.5296 242.8584 244.3238 245.5249 247.2521 247.8130 618.9672 621.2568 621.3983 623.5278 628.2458 631.2848 632.3595 633.5448 634.1727 634.6220 635.2738 635.6716 636.1768 636.3974 636.8808 637.5277 638.8391 639.2624 643.2843 648.4614 650.8866 657.0347 657.3550 658.5188 1210.4917 1212.7192 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C C C C H H H H H H H H H H H H H H H H H H H H H H H 35.0444 9.1652 9.1600 8.3602 8.2911 8.3269 5.6351 6.0651 6.0044 6.3548 6.3475 6.1927 6.2510 5.9228 6.1798 6.1674 5.7941 6.0109 6.2142 6.2141 5.7121 6.1160 6.2561 5.5709 5.6674 6.2873 6.2093 6.0984 6.1488 6.1858 0.9009 0.8954 0.8908 0.8995 0.9005 0.8824 0.8954 0.9016 0.8554 0.8552 0.9108 0.9063 0.8510 0.8408 0.8476 0.8614 0.8442 0.8559 0.8580 0.8455 0.8530 0.8434 0.8516 35.0000 9.0000 9.0000 8.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0444 -0.1652 -0.1600 -0.3602 -0.2911 -0.3269 0.3649 -0.0651 -0.0044 -0.3548 -0.3475 -0.1927 -0.2510 0.0772 -0.1798 -0.1674 0.2059 -0.0109 -0.2142 -0.2141 0.2879 -0.1160 -0.2561 0.4291 0.3326 -0.2873 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28 26 49 27 29 27 50 28 29 28 51 29 52 -0.031736337 -3928.144885707014 -90.43747 88.53127 -1.90620 40.23760 -40.34945 -0.11186 8.27926 -7.07183 1.20744 2.25920 5.74244