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 Br Br Br Br O O O N 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 1 1 1 1 2 2 2 3 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 5 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7769,-.5694,-1.2751;3.0986,-.1212,2.0881;.8479,-2.2945,1.8916;3.7882,-3.0287,1.1065;-2.4836,-.6781,.195;-1.3248,1.2234,.4327;-5.4891,3.5326,-1.8443;-4.6091,-1.985,2.3655;.3846,.0131,-1.9002;1.0744,-.2037,-.5919;-.3677,-.6269,-.7446;2.1449,-1.2391,-.4123;.6457,-.902,-3.0732;.1095,1.4365,-2.3189;-1.4019,.0965,.0171;2.4614,-1.617,1.0442;-3.6123,-.1023,.8546;-4.6018,.401,-.1657;-4.1626,-1.1674,1.6941;-4.59,1.7514,-.491;-5.457,-.4759,-.8226;-5.4297,2.2164,-1.4956;-6.3087,.0086,-1.8025;-6.2928,1.3499,-2.1514;-4.3506,4.2926,-1.8886;-3.1501,3.8047,-2.392;-4.4585,5.6089,-1.4636;-2.0511,4.6493,-2.4552;-3.3538,6.4446,-1.5447;-2.145,5.9687,-2.033;1.2234,.7049,-.0166;-.5608,-1.6854,-.8747;1.8857,-2.1641,-.9333;1.51,-.564,-3.6458;.8164,-1.9392,-2.7849;-.2159,-.8948,-3.7429;.9312,1.7922,-2.9431;-.805,1.4953,-2.9121;.0184,2.1223,-1.4803;-3.3067,.708,1.5225;-3.9315,2.4302,.0369;-5.4705,-1.5296,-.5728;-6.9841,-.6665,-2.311;-6.9498,1.7267,-2.9252;-3.0654,2.7821,-2.7386;-5.4016,5.9756,-1.0777;-1.1157,4.2704,-2.8474;-3.4409,7.4721,-1.2158;-1.2839,6.6215,-2.0886; 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 1715 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 322 Dim 1264 ENuc 5577.1322802570 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 7.054e-06 Time for diagonalization 0.371 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.320 sec Total time needed 0.698 sec 35 35 35 35 8 8 8 7 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 1 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7769,-.5694,-1.2751;3.0986,-.1212,2.0881;.8479,-2.2945,1.8916;3.7882,-3.0287,1.1065;-2.4836,-.6781,.195;-1.3248,1.2234,.4327;-5.4891,3.5326,-1.8443;-4.6091,-1.985,2.3655;.3846,.0131,-1.9002;1.0744,-.2037,-.5919;-.3677,-.6268,-.7446;2.1449,-1.2391,-.4123;.6457,-.902,-3.0732;.1095,1.4365,-2.3189;-1.4019,.0965,.0171;2.4614,-1.617,1.0442;-3.6123,-.1023,.8546;-4.6018,.401,-.1657;-4.1626,-1.1674,1.6941;-4.59,1.7514,-.491;-5.457,-.4759,-.8226;-5.4297,2.2164,-1.4956;-6.3087,.0086,-1.8025;-6.2928,1.3499,-2.1514;-4.3506,4.2926,-1.8886;-3.1501,3.8047,-2.392;-4.4585,5.6089,-1.4636;-2.0511,4.6493,-2.4552;-3.3538,6.4446,-1.5447;-2.145,5.9687,-2.033;1.2234,.7049,-.0166;-.5608,-1.6854,-.8747;1.8857,-2.1641,-.9333;1.51,-.564,-3.6458;.8164,-1.9392,-2.7849;-.2159,-.8948,-3.7429;.9312,1.7922,-2.9431;-.805,1.4953,-2.9121;.0184,2.1223,-1.4803;-3.3067,.708,1.5225;-3.9315,2.4302,.0369;-5.4705,-1.5296,-.5728;-6.9841,-.6665,-2.311;-6.9498,1.7267,-2.9252;-3.0654,2.7821,-2.7385;-5.4016,5.9756,-1.0777;-1.1157,4.2704,-2.8474;-3.4409,7.4721,-1.2158;-1.2839,6.6215,-2.0886; 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" 645.8563000000003 AuxInfo=1/0/N:13,14,30,28,29,23,21,26,27,24,20,19,18,25,22,17,10,11,12,15,9,16,1,2,3,4,8,6,7,5/E:(1,2)(4,5)(8,9)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.2,13.3,14.3,15.3,20.3,27.1,28.1/rA:49nBrBrBrBrOO1ON1CCCCCCC3CCC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s9s10;s1s10;s9;s9;s5s6s11;s2s3s4s12;s5;s17;s8s17;s18;s18;s7s20;s21;s22s23;s7;s25;s25;s26;s27;s28s29;s10;s11;s12;s13;s13;s13;s14;s14;s14;s17;s20;s21;s23;s24;s26;s27;s28;s29;s30;/rC:3.7769,-.5694,-1.2751;3.0986,-.1212,2.0881;.8479,-2.2945,1.8916;3.7882,-3.0287,1.1065;-2.4836,-.6781,.195;-1.3248,1.2234,.4327;-5.4891,3.5326,-1.8443;-4.6091,-1.985,2.3655;.3846,.0131,-1.9002;1.0744,-.2037,-.5919;-.3677,-.6269,-.7446;2.1449,-1.2391,-.4123;.6457,-.902,-3.0732;.1095,1.4365,-2.3189;-1.4019,.0965,.0171;2.4614,-1.617,1.0442;-3.6123,-.1023,.8546;-4.6018,.401,-.1657;-4.1626,-1.1674,1.6941;-4.59,1.7514,-.491;-5.457,-.4759,-.8226;-5.4297,2.2164,-1.4956;-6.3087,.0086,-1.8025;-6.2928,1.3499,-2.1514;-4.3506,4.2926,-1.8886;-3.1501,3.8047,-2.392;-4.4585,5.6089,-1.4636;-2.0511,4.6493,-2.4552;-3.3538,6.4446,-1.5447;-2.145,5.9687,-2.033;1.2234,.7049,-.0166;-.5608,-1.6854,-.8747;1.8857,-2.1641,-.9333;1.51,-.564,-3.6458;.8164,-1.9392,-2.7849;-.2159,-.8948,-3.7429;.9312,1.7922,-2.9431;-.805,1.4953,-2.9121;.0184,2.1223,-1.4803;-3.3067,.708,1.5225;-3.9315,2.4302,.0369;-5.4705,-1.5296,-.5728;-6.9841,-.6665,-2.311;-6.9498,1.7267,-2.9252;-3.0654,2.7821,-2.7386;-5.4016,5.9756,-1.0777;-1.1157,4.2704,-2.8474;-3.4409,7.4721,-1.2158;-1.2839,6.6215,-2.0886; Epsilon 9.8629 Refrac 1.4295 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM Br O N C H 3.0600 1.6280 1.8900 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 2610 GEPOL Volume 4359.2485 GEPOL Surface-area 1978.7494 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -11427.14512185 5577.13228026 -17004.27740211 -26984.54170247 9980.26430036 -0.02955672 -22834.80864070 11407.66351885 2.00170776 161.000265168846 161.000265168846 322.000530337691 -389.799826646517 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 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1172 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 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 2.0000 2.0000 2.0000 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5.0553 5.1890 5.2235 5.4555 5.5290 5.8276 5.8391 5.8767 5.9228 5.9909 6.0600 6.1547 6.3452 6.3857 6.5439 6.6960 6.7894 6.8759 6.9221 7.0244 7.0788 7.2666 7.3162 7.3371 7.5169 7.5618 7.6267 7.6602 7.8003 7.8581 7.9146 8.0007 8.1119 8.1770 8.3310 8.3653 8.4175 8.4389 8.5496 8.6174 8.6676 8.7269 8.7925 8.9290 9.0657 9.1017 9.1770 9.3196 9.3351 9.3712 9.5188 9.6051 9.6531 9.6755 9.8567 9.9166 10.0054 10.0267 10.0985 10.2550 10.3311 10.4130 10.5740 10.6248 10.7866 10.8422 10.9084 11.1069 11.1422 11.2853 11.3255 11.3402 11.4717 11.4969 11.6818 11.7902 11.8170 11.8621 11.9897 12.1096 12.1878 12.2461 12.3741 12.5366 12.6073 12.7282 12.7603 12.8110 12.8980 12.9989 13.0804 13.1681 13.2537 13.3529 13.4672 13.5777 13.7209 13.7708 13.8538 13.9960 14.1012 14.1742 14.2813 14.3287 14.4348 14.4910 14.5499 14.5871 14.7370 14.8981 14.9539 15.0294 15.1339 15.2550 15.3218 15.4289 15.5216 15.5416 15.6503 15.7184 15.8409 15.9412 16.0145 16.0648 16.1389 16.2034 16.2443 16.4566 16.5213 16.5493 16.6770 16.7228 16.7974 16.8861 17.0333 17.2518 17.3513 17.4471 17.6124 17.6319 17.7774 17.8777 18.0660 18.1764 18.2995 18.4841 18.6133 18.7091 18.8954 19.0259 19.0996 19.2008 19.4087 19.4591 19.5839 19.6812 19.9473 19.9899 20.1271 20.2841 20.3289 20.4228 20.4377 20.5419 20.7479 20.8429 20.8880 20.9500 21.2194 21.2622 21.4586 21.6740 21.7040 21.7756 21.8455 22.0245 22.1185 22.2733 22.3552 22.5238 22.6572 22.9233 22.9484 23.0483 23.2093 23.3959 23.5025 23.5805 23.7551 23.9901 24.0627 24.2125 24.2780 24.5289 24.5795 24.6888 24.8052 24.9412 25.0441 25.1904 25.3167 25.5151 25.5655 25.6389 25.8234 25.8817 26.0784 26.2603 26.3371 26.5030 26.6312 26.7648 26.7988 27.1141 27.2091 27.4186 27.5481 27.5842 27.6529 27.8568 27.9624 28.1031 28.1869 28.3900 28.6942 28.7372 28.9199 29.0956 29.1637 29.3271 29.3482 29.4551 29.6810 29.7399 29.8650 29.8999 30.0325 30.1917 30.2880 30.3416 30.5188 30.6309 30.8519 30.9624 31.2959 31.3198 31.4203 31.5922 31.6404 31.8593 31.9965 32.0368 32.4448 32.4656 32.6549 32.7309 32.8656 32.9644 33.2063 33.2843 33.4227 33.5148 33.7547 33.7828 33.9295 33.9993 34.0448 34.2426 34.3826 34.4161 34.7203 34.8910 35.0520 35.0697 35.2532 35.4427 35.6009 35.6625 35.8258 35.9321 36.0034 36.1954 36.2741 36.3715 36.4145 36.5874 36.6363 36.8228 36.9092 37.0794 37.2653 37.3435 37.4996 37.5191 37.6685 37.8102 37.8565 38.0204 38.1166 38.1992 38.2245 38.2886 38.3691 38.4721 38.4936 38.6421 38.7059 38.8704 38.9198 38.9909 39.0718 39.1352 39.2218 39.3672 39.4137 39.5811 39.6302 39.7396 39.7650 39.8558 40.0511 40.1948 40.2587 40.3291 40.5391 40.5484 40.6765 40.7772 40.8341 40.9690 41.0611 41.2143 41.4158 41.5192 41.5861 41.7076 41.8237 41.9801 42.0557 42.1097 42.2047 42.2621 42.4260 42.6247 42.6637 42.7659 42.9709 43.0314 43.1428 43.3006 43.3076 43.3947 43.4924 43.6429 43.7537 43.9620 44.0739 44.1103 44.1864 44.3176 44.3828 44.4327 44.5823 44.6842 44.7773 44.8322 44.8914 45.0467 45.1386 45.2304 45.2629 45.3901 45.4469 45.6876 45.8363 45.9353 46.0064 46.0726 46.1539 46.2278 46.3360 46.3766 46.4815 46.5886 46.6739 46.8013 46.9702 47.0220 47.0626 47.1548 47.2214 47.3184 47.5188 47.5620 47.6836 47.7941 47.8570 47.9757 48.1168 48.3360 48.4301 48.5005 48.7593 48.8447 48.9394 49.0610 49.3348 49.4865 49.5560 49.6228 49.7538 49.8731 49.9528 50.2459 50.3334 50.5798 50.7802 50.8244 50.9171 51.0780 51.1729 51.4374 51.5444 51.6200 51.7070 51.9721 52.2428 52.3627 52.5404 52.7344 52.8652 52.9916 53.1599 53.2489 53.3350 53.3817 53.4463 53.6754 53.8201 54.2034 54.4104 54.8020 54.8172 54.9611 55.0037 55.2617 55.3892 55.6916 55.9230 55.9690 56.0072 56.2971 56.4023 56.4846 56.6694 56.7684 56.9576 57.3059 57.4693 57.6922 57.7914 57.9355 58.1831 58.2893 58.4645 58.5821 59.0933 59.3670 59.4806 59.7768 59.8813 59.9436 60.1850 60.5086 60.7869 60.9145 61.3498 61.5679 61.8319 61.9553 62.0142 62.5517 62.9361 63.2151 63.3033 63.5678 63.8372 63.9745 64.2084 64.4529 64.6408 64.7336 64.9624 65.1939 65.3234 65.5534 65.7810 65.9017 66.1834 66.4150 66.6657 67.0630 67.2912 67.6597 67.7192 67.8041 67.9265 68.0382 68.2021 68.7114 68.9121 69.2176 69.3450 69.4008 69.4970 69.8109 70.4845 71.0500 71.4821 71.6766 72.1830 72.1892 72.3859 72.5293 72.9012 73.0354 73.3276 73.6228 73.7019 73.8294 74.0083 74.1416 74.2775 74.4650 74.7402 74.8925 74.9643 75.0769 75.3751 75.5663 75.7623 76.0556 76.1357 76.1819 76.5190 76.7396 76.8798 77.0290 77.2362 77.2704 77.5233 77.7888 77.8707 78.0588 78.1621 78.4645 78.5157 78.7164 78.7745 78.8618 78.9937 79.1609 79.3222 79.4030 79.4491 79.6177 79.7263 79.8691 79.9876 80.2008 80.4161 80.5625 80.6152 80.9255 81.0375 81.3734 81.5424 81.6864 81.7268 81.8367 81.9896 82.1299 82.2609 82.4212 82.4524 82.6328 82.7569 82.8569 83.0203 83.1813 83.3223 83.7937 83.8040 83.8286 84.1065 84.3474 84.3574 84.5245 84.5731 84.6441 84.7726 84.9308 85.1004 85.1495 85.2355 85.4411 85.5337 85.6141 85.8251 85.8599 86.0274 86.1410 86.1822 86.2453 86.4348 86.6372 86.6918 86.9001 86.9941 87.0807 87.3105 87.5739 87.7324 87.8344 87.9168 88.0208 88.2176 88.2587 88.4343 88.5619 88.7448 88.8014 88.8644 88.9778 89.1951 89.4490 89.4868 89.5317 89.6326 89.7239 89.9220 90.0035 90.0679 90.1597 90.3546 90.6101 90.8807 91.0299 91.0983 91.2063 91.4116 91.5593 91.6418 91.9603 92.0351 92.2166 92.3513 92.4825 92.5937 92.6725 92.7735 92.9626 93.0194 93.0563 93.2776 93.4067 93.5617 93.5775 93.6668 93.7982 93.8604 93.9824 94.0453 94.2159 94.3821 94.5039 94.7315 94.7953 94.8840 95.1150 95.2537 95.3630 95.5276 95.7293 95.8427 95.8913 95.9592 96.1886 96.2691 96.3290 96.6925 96.7563 96.8994 97.0441 97.1408 97.1880 97.3439 97.3630 97.6558 97.7711 97.9268 98.1418 98.2007 98.3309 98.4146 98.5752 98.7257 98.8600 98.9188 99.0275 99.0725 99.1878 99.4005 99.5913 99.6503 99.8548 100.0296 100.3445 100.4775 100.6239 100.7822 100.9347 101.2875 101.7724 101.9515 102.1105 102.2939 102.4384 102.7309 102.8463 103.0473 103.1383 103.4036 103.7295 103.8691 103.9947 104.2762 104.4057 104.6954 104.7640 104.8789 105.0899 105.1547 105.3556 105.4460 105.6008 105.6752 105.6953 105.9147 105.9466 106.1530 106.2277 106.3295 106.5818 106.6614 106.8029 106.9288 107.0452 107.2380 107.4437 107.6229 107.8342 107.9404 108.0502 108.2482 108.4630 108.5690 108.7785 108.9630 109.1658 109.4564 109.5923 109.8724 110.0265 110.2029 110.3359 110.4426 110.5045 110.6367 110.7721 111.0133 111.1948 111.3065 111.3772 111.4545 111.5476 111.9740 112.0805 112.4421 112.5146 112.6053 112.8522 112.9031 112.9828 113.1389 113.2045 113.2381 113.4800 113.5669 113.7846 113.8137 113.8830 114.0372 114.3617 114.3938 114.6802 114.7024 114.9237 115.0039 115.1031 115.3270 115.4326 115.6815 115.8532 115.9806 116.0355 116.1810 116.2695 116.3668 116.4995 116.6267 116.6982 116.8445 116.9521 117.0645 117.2923 117.3735 117.5500 117.6518 117.8108 117.9254 118.0223 118.0918 118.1914 118.2174 118.4035 118.4388 118.5607 118.6673 118.7446 118.8524 119.1699 119.2275 119.3853 119.5246 119.6028 119.6696 119.9857 120.1579 120.1836 120.3379 120.4656 120.5880 120.7078 120.7238 120.9803 121.1377 121.4991 121.5952 121.7016 121.8866 122.1570 122.2387 122.6384 122.9176 123.1452 123.4756 123.6158 123.8379 124.2428 124.5330 124.7292 124.8564 125.1641 125.4430 125.5269 125.8416 126.0697 126.2183 126.4610 126.6915 126.8579 127.4325 127.5612 127.5822 128.0679 128.1476 128.3625 128.7691 129.0316 129.1520 129.2799 129.4885 129.5675 129.6353 129.8036 129.9463 130.1623 130.2599 130.5230 130.6968 130.9090 131.0143 131.0389 131.4672 131.5485 131.7055 131.9606 132.0003 132.3576 132.4303 132.5632 132.8987 132.9458 133.1129 133.4096 133.9113 134.1225 134.4290 134.5620 134.8637 135.1250 135.1855 135.2963 135.5367 135.8242 136.2196 136.6225 136.8519 137.4298 137.6953 138.0179 138.0863 138.5188 138.5981 138.9247 139.0826 139.2009 139.5106 139.8062 140.1513 140.3645 140.7171 140.9581 141.4400 141.7231 142.1327 142.3533 142.7793 143.2249 143.6917 143.8602 144.0208 144.2800 144.4097 144.5663 144.6600 144.8621 144.9337 145.5146 145.7133 145.9310 146.2983 146.3853 146.7133 147.1260 147.2166 147.5394 147.6377 147.7959 148.0528 148.2111 148.4946 148.7949 149.1625 149.3367 149.9140 150.0185 150.2209 150.5146 150.8096 150.9486 151.5241 151.9415 152.2307 152.3003 152.5723 152.8317 153.5362 154.2413 154.6281 154.7859 155.0319 155.6210 155.8415 156.1245 156.3212 157.0105 157.0866 157.1311 157.3697 157.4343 158.0666 159.0658 159.2196 159.7821 159.8802 160.0533 160.1933 160.3795 160.6484 161.5730 161.9903 162.3230 162.5960 163.3694 164.3013 165.0115 167.2369 168.2708 169.4327 170.2826 171.5032 172.5299 172.6531 172.9551 174.2714 175.8776 177.6886 178.4064 179.2220 180.6760 182.4927 185.3192 185.3626 186.6344 187.4227 189.2113 189.5174 192.1420 192.7185 193.8932 195.3699 196.2025 198.7521 202.1231 204.8252 206.4615 206.8398 209.7774 211.4415 211.9396 212.8627 605.0316 618.1157 619.7968 625.5644 627.2558 630.6082 631.6664 631.9155 632.6533 634.1849 634.3814 635.2945 636.6921 636.8249 637.5358 639.8927 641.8336 642.6014 648.3009 651.1597 657.1553 658.0313 876.6757 1200.8440 1213.1898 1214.9213 -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 Br Br Br Br O O O N 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 -0.080099 -0.011036 -0.011447 -0.002769 -0.268707 -0.438224 -0.326739 -0.086446 0.121848 -0.086036 -0.172633 -0.162796 -0.260735 -0.300775 0.416517 0.038622 0.394500 -0.005328 -0.221118 -0.165758 -0.204514 0.265058 -0.125941 -0.225858 0.297547 -0.211281 -0.253883 -0.136226 -0.114196 -0.195048 0.122362 0.117397 0.166504 0.098721 0.092907 0.109298 0.103725 0.107438 0.100016 0.133599 0.145451 0.140588 0.159958 0.148282 0.159540 0.145330 0.167818 0.157304 0.157266 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 Br Br Br Br O O O N 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 35.0801 35.0110 35.0114 35.0028 8.2687 8.4382 8.3267 7.0864 5.8782 6.0860 6.1726 6.1628 6.2607 6.3008 5.5835 5.9614 5.6055 6.0053 6.2211 6.1658 6.2045 5.7349 6.1259 6.2259 5.7025 6.2113 6.2539 6.1362 6.1142 6.1950 0.8776 0.8826 0.8335 0.9013 0.9071 0.8907 0.8963 0.8926 0.9000 0.8664 0.8545 0.8594 0.8400 0.8517 0.8405 0.8547 0.8322 0.8427 0.8427 35.0000 35.0000 35.0000 35.0000 8.0000 8.0000 8.0000 7.0000 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 -0.0801 -0.0110 -0.0114 -0.0028 -0.2687 -0.4382 -0.3267 -0.0864 0.1218 -0.0860 -0.1726 -0.1628 -0.2607 -0.3008 0.4165 0.0386 0.3945 -0.0053 -0.2211 -0.1658 -0.2045 0.2651 -0.1259 -0.2259 0.2975 -0.2113 -0.2539 -0.1362 -0.1142 -0.1950 0.1224 0.1174 0.1665 0.0987 0.0929 0.1093 0.1037 0.1074 0.1000 0.1336 0.1455 0.1406 0.1600 0.1483 0.1595 0.1453 0.1678 0.1573 0.1573 1.1842 1.2216 1.2282 1.2283 2.1243 2.0730 2.0865 3.1100 3.8343 3.7322 3.9273 4.0726 3.8993 3.8978 4.1428 4.3398 3.7431 3.6987 4.0660 3.9045 3.9944 3.7526 3.9160 4.0253 3.7057 3.9163 4.0143 3.8726 3.8857 3.9376 1.0400 1.0247 0.9946 1.0063 1.0046 1.0022 1.0042 0.9942 1.0130 1.0240 1.0162 1.0097 0.9897 1.0052 0.9927 1.0083 0.9840 0.9886 0.9919 1.1842 1.2216 1.2282 1.2283 2.1243 2.0730 2.0865 3.1100 3.8343 3.7322 3.9273 4.0726 3.8993 3.8978 4.1428 4.3398 3.7431 3.6987 4.0660 3.9045 3.9944 3.7526 3.9160 4.0253 3.7057 3.9163 4.0143 3.8726 3.8857 3.9376 1.0400 1.0247 0.9946 1.0063 1.0046 1.0022 1.0042 0.9942 1.0130 1.0240 1.0162 1.0097 0.9897 1.0052 0.9927 1.0083 0.9840 0.9886 0.9919 -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 0.0000 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