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:.9925,-2.905,2.7633;1.911,-3.6016,.3486;1.6103,-5.2789,1.661;-2.7066,1.1527,.2442;-.1179,-4.4375,.7269;2.3109,3.2899,-2.0428;-3.7355,-.4673,-1.1927;-3.029,.887,-1.1003;-2.7813,-1.5353,-.6713;-4.0705,-.7206,-2.6667;-5.0488,-.4209,-.4108;-1.6129,-1.8304,-1.3756;-3.0067,-2.2261,.5157;-1.8207,2.2309,.4148;-.7039,-2.7748,-.9271;-2.1077,-3.173,.9868;-.9612,-3.4335,.2629;-.4133,1.9015,-.0164;.2942,2.7792,-.826;.1826,.708,.3886;1.5972,2.4765,-1.2062;1.4725,.4062,-.0153;2.1928,1.2908,-.8076;1.0738,-4.1393,1.2452;2.3146,4.6438,-1.857;2.2887,5.2286,-.5959;2.408,5.4301,-2.9981;2.3505,6.6109,-.4892;2.4811,6.8096,-2.8744;2.4469,7.4076,-1.622;-2.128,.8734,-1.7283;-3.685,1.6738,-1.5009;-3.1913,-.6936,-3.3113;-4.5467,-1.6936,-2.7957;-4.7643,.0379,-3.0348;-5.5832,-1.3704,-.4759;-5.6997,.3474,-.8322;-4.9152,-.1857,.645;-1.3892,-1.3176,-2.3024;-3.8956,-2.04,1.1017;-2.1724,3.1266,-.1142;-1.8318,2.4687,1.4818;.1761,-2.9946,-1.5162;-2.3077,-3.7047,1.9083;-.1777,3.6943,-1.166;-.3625,.0128,1.0149;1.9316,-.5256,.2898;3.2039,1.06,-1.1185;2.228,4.6219,.2988;2.4293,4.9617,-3.9743;2.3302,7.0649,.4932;2.5572,7.4185,-3.7662;2.4973,8.4845,-1.5291; 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 3442.1820293434 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 5.604e-06 Time for diagonalization 1.086 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.972 sec Total time needed 2.106 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:.9925,-2.905,2.7633;1.911,-3.6016,.3486;1.6103,-5.2789,1.661;-2.7066,1.1527,.2442;-.1179,-4.4375,.7269;2.3109,3.2899,-2.0428;-3.7355,-.4673,-1.1927;-3.029,.887,-1.1003;-2.7813,-1.5353,-.6713;-4.0705,-.7206,-2.6667;-5.0488,-.4209,-.4108;-1.6129,-1.8304,-1.3756;-3.0067,-2.2261,.5157;-1.8207,2.2309,.4148;-.7039,-2.7748,-.9271;-2.1077,-3.173,.9868;-.9612,-3.4335,.2629;-.4133,1.9015,-.0164;.2942,2.7792,-.826;.1826,.708,.3886;1.5972,2.4765,-1.2062;1.4725,.4062,-.0153;2.1928,1.2908,-.8076;1.0738,-4.1393,1.2452;2.3146,4.6438,-1.857;2.2887,5.2286,-.5959;2.408,5.4301,-2.9981;2.3505,6.6109,-.4892;2.4811,6.8096,-2.8744;2.4469,7.4076,-1.622;-2.128,.8734,-1.7283;-3.685,1.6738,-1.5009;-3.1913,-.6936,-3.3113;-4.5467,-1.6936,-2.7957;-4.7643,.0379,-3.0348;-5.5832,-1.3704,-.4759;-5.6997,.3474,-.8322;-4.9152,-.1857,.645;-1.3892,-1.3176,-2.3024;-3.8956,-2.04,1.1017;-2.1724,3.1266,-.1142;-1.8318,2.4687,1.4818;.1761,-2.9946,-1.5162;-2.3077,-3.7047,1.9083;-.1777,3.6943,-1.166;-.3625,.0128,1.0149;1.9316,-.5256,.2898;3.2039,1.06,-1.1185;2.228,4.6219,.2988;2.4293,4.9617,-3.9743;2.3302,7.0649,.4932;2.5572,7.4185,-3.7662;2.4973,8.4845,-1.5291; 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:.9925,-2.905,2.7633;1.911,-3.6016,.3486;1.6103,-5.2789,1.661;-2.7066,1.1527,.2442;-.1179,-4.4375,.7269;2.3109,3.2899,-2.0428;-3.7355,-.4673,-1.1927;-3.029,.887,-1.1003;-2.7813,-1.5353,-.6713;-4.0705,-.7206,-2.6667;-5.0488,-.4209,-.4108;-1.6129,-1.8304,-1.3756;-3.0067,-2.2261,.5157;-1.8207,2.2309,.4148;-.7039,-2.7748,-.9271;-2.1077,-3.173,.9868;-.9612,-3.4335,.2629;-.4133,1.9015,-.0164;.2942,2.7792,-.826;.1826,.708,.3886;1.5972,2.4765,-1.2062;1.4725,.4062,-.0153;2.1928,1.2908,-.8076;1.0738,-4.1393,1.2452;2.3146,4.6438,-1.857;2.2887,5.2286,-.5959;2.408,5.4301,-2.9981;2.3505,6.6109,-.4892;2.4811,6.8096,-2.8744;2.4469,7.4076,-1.622;-2.128,.8734,-1.7283;-3.685,1.6738,-1.5009;-3.1913,-.6936,-3.3113;-4.5467,-1.6936,-2.7957;-4.7643,.0379,-3.0348;-5.5832,-1.3704,-.4759;-5.6997,.3474,-.8322;-4.9152,-.1857,.645;-1.3892,-1.3176,-2.3024;-3.8956,-2.04,1.1017;-2.1724,3.1266,-.1142;-1.8318,2.4687,1.4818;.1761,-2.9946,-1.5162;-2.3077,-3.7047,1.9083;-.1777,3.6943,-1.166;-.3625,.0128,1.0149;1.9316,-.5256,.2898;3.2039,1.06,-1.1185;2.228,4.6219,.2988;2.4293,4.9617,-3.9743;2.3302,7.0649,.4932;2.5572,7.4185,-3.7662;2.4973,8.4845,-1.5291; 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 2962 GEPOL Volume 3245.5282 GEPOL Surface-area 1668.6463 Calculating surface distance matrix done! ( 0.5s) Performing Cholesky decomposition & store done! ( 2.6s) Overall time for CPCM initialization 3.1s -3928.11587852 3442.18202934 -7370.29790787 -12281.31527403 4911.01736616 -0.02213813 -7846.90825298 3918.79237446 2.00237918 122.000070059560 122.000070059560 244.000140119120 -198.380682912659 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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10.0754 10.1365 10.1682 10.2329 10.4394 10.4510 10.5933 10.7543 10.8031 10.9618 11.0337 11.0929 11.1691 11.2157 11.2244 11.4499 11.5352 11.5721 11.6855 11.7064 11.8246 11.9013 11.9581 12.1411 12.2351 12.3755 12.4825 12.5038 12.7093 12.7523 12.7947 12.8990 12.9383 13.0404 13.1070 13.2317 13.2604 13.3882 13.4370 13.5069 13.5741 13.7208 13.7625 13.8242 13.9021 13.9710 14.0729 14.1559 14.2013 14.3386 14.3617 14.3902 14.6415 14.8014 14.8182 14.8615 14.9194 14.9595 14.9944 15.2180 15.3049 15.3602 15.3939 15.4862 15.5477 15.6602 15.7960 15.9580 16.0450 16.1432 16.1671 16.2470 16.3293 16.4223 16.5755 16.6157 16.7788 16.9010 17.0039 17.0406 17.2451 17.3920 17.4575 17.5362 17.7347 17.9644 18.0812 18.2093 18.3947 18.5430 18.7184 18.8177 18.9340 18.9817 19.1743 19.4420 19.5654 19.6995 19.7669 19.9276 20.0337 20.1651 20.2111 20.2437 20.5334 20.5852 20.6834 20.7948 20.9557 21.0470 21.1063 21.1082 21.2938 21.3387 21.4981 21.5456 21.7201 21.7997 21.8284 21.8959 22.0952 22.1745 22.3230 22.4649 22.7049 22.7419 22.8077 22.9629 23.1656 23.2486 23.3445 23.4280 23.5448 23.7194 23.8873 23.9167 24.0386 24.1186 24.2143 24.3228 24.5304 24.6297 24.8048 24.9048 25.0416 25.1369 25.1931 25.3745 25.5217 25.6910 25.7707 25.8597 25.9321 25.9544 26.1214 26.2560 26.3586 26.5284 26.6353 26.6567 26.7550 26.9337 27.1389 27.2993 27.4359 27.5585 27.6230 27.8550 27.9571 28.1264 28.2457 28.4459 28.5874 28.7445 28.8778 28.9748 29.0449 29.1592 29.2458 29.3321 29.5227 29.6555 29.8590 29.9167 30.0291 30.1041 30.1282 30.2208 30.3921 30.5049 30.6835 30.7499 30.8577 31.0946 31.1128 31.2802 31.3642 31.4413 31.6128 31.6905 31.7886 31.9217 32.1262 32.2533 32.4320 32.5021 32.6766 32.8253 32.9529 33.1379 33.2244 33.2664 33.4458 33.6105 33.6570 33.7788 33.9716 34.3004 34.3599 34.4963 34.6436 34.7911 34.8866 35.1638 35.2174 35.3708 35.4442 35.5751 35.6430 35.7852 35.8375 36.1016 36.2119 36.3478 36.3633 36.4847 36.6800 36.7969 36.9390 36.9964 37.1285 37.4628 37.6391 37.6860 37.7543 37.9785 38.0546 38.1207 38.2420 38.3501 38.5686 38.6831 38.7585 38.8465 38.9731 39.0800 39.1167 39.2032 39.3109 39.4411 39.5591 39.7116 39.7950 39.8993 39.9672 40.1578 40.3973 40.5107 40.5425 40.6731 40.7239 40.8003 41.0049 41.1976 41.2146 41.4200 41.5508 41.6418 41.7542 41.8404 42.0056 42.0985 42.2163 42.2484 42.3141 42.4885 42.5961 42.6788 42.8411 43.1211 43.2584 43.3430 43.3936 43.5473 43.6271 43.8065 43.9395 44.0707 44.1116 44.3581 44.4429 44.4679 44.5795 44.6711 44.7880 44.8329 44.9391 45.0662 45.2470 45.3661 45.5116 45.5797 45.7247 45.8493 45.9636 46.1738 46.3310 46.3992 46.5102 46.6208 46.8223 46.8869 46.9841 47.0070 47.2084 47.3742 47.5110 47.7499 47.8730 48.0739 48.1143 48.2744 48.3554 48.4445 48.5487 48.6819 48.7330 48.9684 49.1040 49.2418 49.2837 49.5105 49.7759 49.8796 50.0395 50.0566 50.1701 50.5294 50.6890 50.8310 51.0368 51.1379 51.2186 51.3893 51.5622 51.7408 51.9372 52.0894 52.2564 52.4757 52.7664 52.8398 53.0551 53.2017 53.3177 53.6984 53.7940 54.0654 54.1130 54.4313 54.7031 54.8021 54.9351 55.0939 55.4244 55.4807 55.8832 56.1122 56.2159 56.4605 56.5113 56.7119 56.8224 57.0925 57.1780 57.2925 57.4061 57.5261 57.7836 58.0592 58.2332 58.4665 58.6625 58.8252 59.1230 59.3186 59.3969 59.8189 59.8964 60.0448 60.4610 60.6564 60.8586 60.9935 61.3908 61.4867 61.8557 62.2028 62.2906 62.5095 62.7483 63.2839 63.5186 63.6405 63.7867 64.0019 64.0262 64.2185 64.4442 64.5145 64.7515 64.7781 65.0560 65.2545 65.4687 65.6466 65.7189 65.8102 66.1213 66.4983 66.5999 66.6646 66.8320 67.0953 67.1679 67.4329 67.5491 67.8068 67.9265 68.2718 68.6168 68.7045 68.7968 68.9715 69.0015 69.2510 69.3970 69.7337 69.9275 70.4056 70.8314 71.3560 71.5725 71.7330 72.0135 72.2087 72.4833 72.9106 73.1866 73.5580 73.7811 74.0050 74.3002 74.3886 74.4478 74.7793 74.9827 75.1634 75.2204 75.3714 75.5296 75.7905 75.9772 76.1988 76.2285 76.3956 76.6262 76.7692 76.8759 77.1189 77.2277 77.3682 77.4708 77.5797 77.8338 77.9290 78.0220 78.1058 78.2364 78.3711 78.4548 78.6636 78.7226 78.8694 78.9727 79.1461 79.2413 79.3840 79.4078 79.6106 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94.9628 95.0673 95.1482 95.3185 95.4093 95.5572 95.6325 95.7035 95.9125 96.0985 96.1404 96.2718 96.5436 96.5853 96.6575 96.9638 97.0526 97.1802 97.3358 97.4286 97.4366 97.4819 97.5560 97.7181 97.9550 98.0919 98.1226 98.3286 98.4066 98.5747 98.6468 98.8281 98.9370 99.1579 99.3924 99.5520 99.6941 99.7801 99.8626 100.0692 100.1560 100.2351 100.4042 100.5381 100.7166 100.9523 101.0263 101.1897 101.2783 101.6237 101.8039 102.1404 102.3400 102.4978 102.5355 102.6058 102.8095 103.0503 103.1338 103.3642 103.5740 103.6295 103.9208 104.1727 104.3204 104.4560 104.5531 104.7173 104.8540 105.0342 105.2225 105.2600 105.3396 105.4489 105.5436 105.6470 105.7119 105.7476 105.8440 105.9370 106.0757 106.1645 106.2057 106.4245 106.4749 106.5437 106.6390 106.7718 106.8714 107.1029 107.1435 107.2115 107.2485 107.5430 107.6163 107.6979 107.7730 108.0382 108.2904 108.3925 108.4179 108.7058 108.8468 109.0360 109.0807 109.3853 109.4861 109.6767 109.7588 109.8278 109.9894 110.1359 110.3533 110.6242 110.7585 110.9208 111.1205 111.2017 111.3114 111.5171 111.7099 112.0074 112.3404 112.4758 112.6112 112.6670 112.9792 113.1893 113.4531 113.5743 113.5911 113.8997 114.0517 114.2724 114.3084 114.4489 114.6397 114.6708 114.8569 114.9807 115.1131 115.2807 115.3941 115.4852 115.6651 115.8478 115.8969 116.0416 116.1842 116.3100 116.4734 116.7196 116.8235 116.9070 117.2279 117.2598 117.3586 117.5940 117.6828 117.7444 117.7822 117.8817 118.0334 118.1815 118.3887 118.4547 118.4825 118.5511 118.5941 118.8176 118.8978 118.9313 119.0141 119.1233 119.2297 119.3385 119.4825 119.5498 119.6080 119.7522 120.0406 120.0724 120.2000 120.5139 120.5809 120.6534 120.7245 120.9787 121.0621 121.2618 121.3530 121.6269 121.6903 121.7497 121.8721 121.9698 122.3137 122.4574 122.6655 122.9428 123.1020 123.3368 123.4766 123.8739 124.1959 124.3873 124.8342 125.0097 125.3264 125.4849 125.6249 126.0601 126.1327 126.4463 126.6172 127.0613 127.1037 127.6604 127.7712 127.8309 128.4401 128.7165 128.7970 128.8951 129.2334 129.4435 129.5190 129.6469 130.0088 130.0762 130.2507 130.5353 130.6436 130.7631 130.8797 131.2067 131.3276 131.4004 131.6773 131.8450 131.9409 132.0881 132.1426 132.2587 132.3411 132.5315 132.7623 132.8288 132.9794 133.1198 133.2439 133.5124 133.7647 133.8299 134.2221 134.5096 134.5563 134.7143 135.0187 135.1779 135.3257 135.6451 136.1062 136.2360 136.6264 136.8668 137.0432 137.5396 137.5853 137.6633 138.1037 138.2172 138.5205 138.6350 138.6783 138.8132 139.1606 139.2447 139.4641 139.9787 140.1380 140.5535 141.1196 141.3833 141.4073 141.5664 142.2053 143.2006 143.5381 144.2120 144.2732 144.3064 144.3138 144.4226 144.6740 144.8712 145.1879 145.5200 145.8394 146.1277 146.2653 146.6529 146.7701 146.9524 147.2255 147.5287 147.7915 147.8766 147.9719 148.1229 148.2458 148.4225 148.8292 148.9622 149.0878 149.3284 149.5755 149.6473 149.9587 150.3662 150.5438 150.7664 150.9930 151.1647 151.4969 152.2353 152.4517 152.6654 152.7534 153.2343 153.6658 154.1614 154.2710 154.6621 154.7448 155.2384 155.7443 156.0706 156.2059 156.3687 156.8568 157.1550 157.1637 157.6990 157.8569 158.1599 158.5537 159.1355 159.5284 159.9031 160.0144 160.0740 160.5705 160.7270 161.8507 162.1133 162.3020 162.3996 163.5565 163.7149 164.1529 165.7393 167.0588 167.7736 169.2185 169.9008 170.2254 171.2489 171.9052 172.5421 172.7154 173.1058 174.4542 176.1321 176.9964 177.6108 178.1791 180.6301 183.2084 185.1985 185.4834 186.8298 187.4674 188.3293 188.4215 188.5687 188.6078 188.8229 189.5394 189.6233 189.9749 191.3099 191.4013 192.1997 193.8811 194.5992 195.4757 195.6699 196.1962 197.7230 199.8838 200.2458 201.8493 202.0417 204.3846 204.6636 206.5477 206.6032 207.0224 208.0225 209.8909 228.1919 229.8027 231.4842 232.5893 239.8114 241.7856 244.8403 245.2894 247.0758 247.8437 618.1018 620.7600 622.0832 625.0096 628.2306 631.0113 631.9718 633.7797 634.1000 634.4409 634.9236 635.1538 635.9610 636.6576 636.7630 637.5073 638.7522 640.4292 642.5308 648.3511 651.3217 657.1418 657.3983 658.0852 1209.4211 1211.4915 1214.8802 1556.3436 1559.1726 0.0000000 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 -0.083190 -0.158245 -0.148039 -0.364828 -0.272793 -0.330233 0.397367 -0.101276 -0.046962 -0.335575 -0.365342 -0.199491 -0.182682 0.067086 -0.192561 -0.144160 0.173141 0.004402 -0.166283 -0.229651 0.253121 -0.094179 -0.246882 0.436136 0.287407 -0.189213 -0.253845 -0.147331 -0.119650 -0.189797 0.109001 0.106394 0.100820 0.109472 0.103320 0.112413 0.103113 0.096906 0.140792 0.143349 0.094317 0.108743 0.147967 0.146255 0.141077 0.123623 0.138757 0.145438 0.153605 0.145220 0.158520 0.157139 0.157305 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 35.0832 9.1582 9.1480 8.3648 8.2728 8.3302 5.6026 6.1013 6.0470 6.3356 6.3653 6.1995 6.1827 5.9329 6.1926 6.1442 5.8269 5.9956 6.1663 6.2297 5.7469 6.0942 6.2469 5.5639 5.7126 6.1892 6.2538 6.1473 6.1196 6.1898 0.8910 0.8936 0.8992 0.8905 0.8967 0.8876 0.8969 0.9031 0.8592 0.8567 0.9057 0.8913 0.8520 0.8537 0.8589 0.8764 0.8612 0.8546 0.8464 0.8548 0.8415 0.8429 0.8427 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 -0.0832 -0.1582 -0.1480 -0.3648 -0.2728 -0.3302 0.3974 -0.1013 -0.0470 -0.3356 -0.3653 -0.1995 -0.1827 0.0671 -0.1926 -0.1442 0.1731 0.0044 -0.1663 -0.2297 0.2531 -0.0942 -0.2469 0.4361 0.2874 -0.1892 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-0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0546 1.0972 1.1544 0.9561 0.9817 0.8033 1.1930 0.9292 0.9529 0.9264 0.8743 0.9265 0.8983 0.9866 0.9807 1.3186 1.3461 0.9834 0.9936 0.9863 1.0033 0.9920 0.9896 1.4630 1.0036 1.4700 0.9748 0.9008 1.0285 0.9697 1.3826 0.9923 1.4177 0.9790 1.3800 1.3671 1.3674 0.9649 1.4030 0.9878 1.4156 1.4453 0.9794 0.9847 1.3449 1.3778 1.4194 0.9699 1.4384 0.9834 1.4164 0.9759 1.4023 0.9789 0.9823 0 23 1 23 2 23 3 7 3 13 4 16 4 23 5 20 5 24 6 7 6 8 6 9 6 10 7 30 7 31 8 11 8 12 9 32 9 33 9 34 10 35 10 36 10 37 11 14 11 38 12 15 12 39 13 17 13 40 13 41 14 16 14 42 15 16 15 43 17 18 17 19 18 20 18 44 19 21 19 45 20 22 21 22 21 46 22 47 24 25 24 26 25 27 25 48 26 28 26 49 27 29 27 50 28 29 28 51 29 52 -0.030180183 -3928.146058707238 -40.19328 38.92769 -1.26559 65.28353 -63.90743 1.37609 -48.23087 47.53591 -0.69495 1.99457 5.06980