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:2.1864,-4.0252,-.9066;3.98,-2.0372,-.6154;2.5036,-1.6676,-2.1329;-3.5613,.8504,1.4899;2.0363,-1.4206,.0293;.557,2.8996,-.7898;-3.6554,-1.2164,.29;-4.09,.2503,.3392;-2.1339,-1.2857,.2304;-4.2434,-1.8447,-.9796;-4.2322,-1.9489,1.5021;-1.4481,-.6483,-.8037;-1.3752,-1.966,1.1758;-3.7236,2.2396,1.534;-.0681,-.683,-.9014;.0081,-2.0241,1.0906;.6514,-1.3894,.0473;-2.8597,2.972,.5351;-1.5343,2.5871,.3608;-3.3701,4.0295,-.2073;-.7313,3.2715,-.5409;-2.5606,4.7062,-1.1079;-1.2373,4.3353,-1.2759;2.6864,-2.136,-.8903;1.4247,2.6623,.2359;2.4774,1.7983,-.032;1.3209,3.2777,1.4774;3.4192,1.5372,.9488;2.2709,3.0052,2.4505;3.3204,2.1354,2.1964;-3.757,.7718,-.5684;-5.1906,.3024,.3452;-3.9505,-2.8916,-1.0608;-5.3344,-1.8047,-.9632;-3.9073,-1.3402,-1.8862;-3.9979,-3.0142,1.4743;-5.3198,-1.8594,1.5028;-3.871,-1.5422,2.4455;-1.9909,-.0874,-1.5537;-1.8535,-2.4653,2.0061;-4.7756,2.5275,1.3894;-3.4514,2.5432,2.5482;.427,-.1467,-1.698;.583,-2.5566,1.8363;-1.1351,1.7481,.9182;-4.4063,4.3219,-.0878;-2.9625,5.5284,-1.685;-.5957,4.8546,-1.9753;2.5546,1.3366,-1.0073;.5131,3.9655,1.6894;4.2272,.8504,.7354;2.1869,3.4857,3.4164;4.054,1.9257,2.9627; 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 3586.4805890380 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 5.198e-06 Time for diagonalization 1.053 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.857 sec Total time needed 1.928 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:2.1864,-4.0252,-.9066;3.98,-2.0372,-.6154;2.5036,-1.6676,-2.1329;-3.5613,.8504,1.4899;2.0363,-1.4206,.0293;.557,2.8996,-.7898;-3.6554,-1.2164,.29;-4.09,.2503,.3392;-2.1339,-1.2857,.2304;-4.2434,-1.8447,-.9796;-4.2323,-1.9489,1.5021;-1.4481,-.6483,-.8037;-1.3752,-1.966,1.1758;-3.7236,2.2396,1.534;-.0681,-.683,-.9014;.0081,-2.0241,1.0906;.6514,-1.3894,.0473;-2.8597,2.972,.5351;-1.5343,2.5871,.3608;-3.3701,4.0295,-.2073;-.7313,3.2715,-.5409;-2.5606,4.7062,-1.1079;-1.2373,4.3353,-1.2759;2.6864,-2.136,-.8903;1.4247,2.6623,.2359;2.4774,1.7983,-.032;1.3209,3.2777,1.4774;3.4192,1.5372,.9488;2.2709,3.0052,2.4505;3.3204,2.1354,2.1964;-3.757,.7718,-.5684;-5.1906,.3024,.3452;-3.9505,-2.8916,-1.0608;-5.3344,-1.8047,-.9632;-3.9073,-1.3402,-1.8862;-3.9979,-3.0142,1.4743;-5.3198,-1.8594,1.5028;-3.871,-1.5422,2.4455;-1.9909,-.0874,-1.5537;-1.8535,-2.4653,2.0061;-4.7756,2.5275,1.3894;-3.4514,2.5432,2.5482;.427,-.1467,-1.698;.583,-2.5566,1.8363;-1.1351,1.7481,.9182;-4.4063,4.3219,-.0878;-2.9625,5.5284,-1.685;-.5957,4.8546,-1.9753;2.5546,1.3366,-1.0073;.513,3.9654,1.6894;4.2272,.8504,.7354;2.1869,3.4857,3.4164;4.054,1.9257,2.9627; 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 4 454.1558063999997 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:2.1864,-4.0252,-.9066;3.98,-2.0372,-.6154;2.5036,-1.6676,-2.1329;-3.5613,.8504,1.4899;2.0363,-1.4206,.0293;.557,2.8996,-.7898;-3.6554,-1.2164,.29;-4.09,.2503,.3392;-2.1339,-1.2857,.2304;-4.2434,-1.8447,-.9796;-4.2322,-1.9489,1.5021;-1.4481,-.6483,-.8037;-1.3752,-1.966,1.1758;-3.7236,2.2396,1.534;-.0681,-.683,-.9014;.0081,-2.0241,1.0906;.6514,-1.3894,.0473;-2.8597,2.972,.5351;-1.5343,2.5871,.3608;-3.3701,4.0295,-.2073;-.7313,3.2715,-.5409;-2.5606,4.7062,-1.1079;-1.2373,4.3353,-1.2759;2.6864,-2.136,-.8903;1.4247,2.6623,.2359;2.4774,1.7983,-.032;1.3209,3.2777,1.4774;3.4192,1.5372,.9488;2.2709,3.0052,2.4505;3.3204,2.1354,2.1964;-3.757,.7718,-.5684;-5.1906,.3024,.3452;-3.9505,-2.8916,-1.0608;-5.3344,-1.8047,-.9632;-3.9073,-1.3402,-1.8862;-3.9979,-3.0142,1.4743;-5.3198,-1.8594,1.5028;-3.871,-1.5422,2.4455;-1.9909,-.0874,-1.5537;-1.8535,-2.4653,2.0061;-4.7756,2.5275,1.3894;-3.4514,2.5432,2.5482;.427,-.1467,-1.698;.583,-2.5566,1.8363;-1.1351,1.7481,.9182;-4.4063,4.3219,-.0878;-2.9625,5.5284,-1.685;-.5957,4.8546,-1.9753;2.5546,1.3366,-1.0073;.5131,3.9655,1.6894;4.2272,.8504,.7354;2.1869,3.4857,3.4164;4.054,1.9257,2.9627; 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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 -13141.3722 -1703.9209 -1535.2545 -1535.1761 -1535.1732 -675.5877 -675.5095 -525.2049 -524.4959 -523.6630 -287.1884 -281.6855 -281.5543 -281.4498 -281.1863 -280.9928 -280.3760 -280.1492 -280.1428 -280.0198 -279.9907 -279.9853 -279.9421 -279.9100 -279.8203 -279.8166 -279.7915 -279.7722 -279.7140 -279.6752 -279.5930 -279.5418 -279.5325 -279.3824 -239.9526 -180.7980 -180.4850 -180.4833 -74.9943 -74.9070 -74.9057 -74.6476 -74.6475 -38.8817 -36.8536 -33.5838 -32.8873 -31.8808 -27.1737 -26.9811 -26.5108 -25.9029 -25.1760 -24.4812 -24.0202 -23.9295 -23.8339 -23.5677 -23.0773 -22.5050 -22.0766 -21.9117 -21.0010 -20.4883 -20.3300 -20.0223 -19.7098 -19.3004 -19.1575 -18.9066 -18.7694 -18.2729 -18.1268 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10.7369 10.7975 10.8755 10.9330 11.0856 11.1822 11.2895 11.3866 11.4735 11.5447 11.5970 11.8214 11.8709 11.9274 12.0214 12.0750 12.2702 12.2992 12.3450 12.4498 12.5718 12.5982 12.7166 12.7562 12.8817 12.9013 12.9364 13.0765 13.2362 13.3657 13.4252 13.4696 13.5127 13.6439 13.6467 13.7048 13.8378 13.8940 14.0683 14.1401 14.2635 14.2855 14.3437 14.4264 14.4969 14.6372 14.6901 14.7283 14.7621 14.9380 14.9887 15.0849 15.1644 15.2857 15.3406 15.5012 15.5729 15.6928 15.7358 15.8577 15.8897 15.9567 16.0781 16.1010 16.1852 16.4099 16.4877 16.5119 16.6232 16.7033 16.9121 16.9533 17.1499 17.3616 17.4294 17.6079 17.7247 17.8338 18.0209 18.1174 18.3491 18.4740 18.6769 18.8409 18.9552 19.2732 19.3125 19.4940 19.5998 19.7415 19.8364 19.9353 20.1219 20.1996 20.2114 20.3799 20.4373 20.4901 20.6039 20.7810 20.9797 21.0170 21.0879 21.2755 21.3194 21.4242 21.7116 21.7210 21.7990 21.9188 22.0860 22.1276 22.2617 22.3449 22.4678 22.6487 22.7152 22.8654 22.9520 23.0608 23.1613 23.2736 23.4998 23.5664 23.7729 23.8614 23.9531 23.9835 24.0232 24.1470 24.2734 24.4882 24.5358 24.7609 24.8885 25.0410 25.1740 25.2350 25.4533 25.5296 25.6291 25.7047 25.7596 25.9332 26.0339 26.1005 26.1995 26.3111 26.5915 26.8262 26.8988 26.9559 27.1086 27.3038 27.3526 27.6108 27.7078 27.9522 28.0635 28.0831 28.2550 28.2884 28.4135 28.4669 28.6053 28.8723 28.9307 29.0003 29.1549 29.2432 29.2929 29.3740 29.5640 29.6000 29.7416 29.7647 29.9354 30.1879 30.3369 30.4911 30.5923 30.6964 30.7914 30.9461 31.0105 31.2129 31.3135 31.3715 31.4254 31.5799 31.6879 31.9139 32.0023 32.1100 32.1797 32.3920 32.4811 32.6469 32.7240 32.9070 32.9616 33.1086 33.2855 33.4055 33.4648 33.5508 33.8005 34.0267 34.1043 34.1847 34.3290 34.4414 34.6621 34.7948 34.9507 35.1016 35.1418 35.3243 35.5416 35.6330 35.7725 35.8913 35.9614 36.1551 36.2114 36.3255 36.4107 36.7349 36.8524 36.9072 37.0001 37.1303 37.2694 37.3480 37.4681 37.5646 37.6125 37.7572 37.9204 38.0074 38.2023 38.4544 38.5526 38.6069 38.7196 38.7987 38.9444 39.0526 39.1716 39.2532 39.3818 39.4184 39.5528 39.7062 39.8444 39.8888 40.0133 40.2605 40.3536 40.4166 40.5395 40.5621 40.7566 40.8051 40.9679 41.0831 41.1447 41.2332 41.3480 41.4529 41.5174 41.6085 41.7571 41.8111 42.0690 42.1702 42.2452 42.3372 42.5325 42.8118 42.9759 43.2769 43.3018 43.4599 43.5026 43.5680 43.7103 43.8576 43.9120 43.9752 44.1521 44.1918 44.3865 44.4378 44.5770 44.6001 44.7620 44.8274 44.9312 45.0480 45.1122 45.2429 45.3984 45.4924 45.8245 45.9721 46.0175 46.1395 46.3057 46.4802 46.6285 46.6548 46.7331 46.9144 46.9914 47.1176 47.2017 47.3026 47.5540 47.6785 47.8050 47.9436 48.0228 48.1324 48.2970 48.3943 48.5194 48.7192 48.8324 48.9729 49.0246 49.0473 49.3186 49.4143 49.6060 49.9084 50.1009 50.2000 50.2165 50.3749 50.6030 50.6674 51.0664 51.1714 51.2609 51.4669 51.5806 51.7954 52.0235 52.1244 52.2034 52.4685 52.8614 52.9723 53.0763 53.1481 53.4070 53.6419 53.8444 53.9237 54.2065 54.5771 54.6901 54.8841 55.1141 55.2682 55.6294 55.7509 55.8812 56.0980 56.2258 56.6710 56.6937 56.9097 57.0080 57.2168 57.4824 57.5973 57.7564 57.9293 58.0280 58.3150 58.4953 58.6652 58.8441 58.9149 59.0512 59.5500 59.8471 60.0486 60.0906 60.3616 60.4048 60.5602 60.9579 61.1495 61.3136 61.6775 61.6985 61.8743 62.0770 62.6911 62.8096 62.9847 63.1445 63.5828 63.8316 63.9460 64.1622 64.2523 64.3702 64.6056 64.9594 64.9979 65.1129 65.3709 65.5339 65.7131 65.8246 66.1485 66.2660 66.4229 66.7241 66.8287 67.0119 67.2015 67.4135 67.6435 67.6480 67.8383 67.9627 68.1305 68.3743 68.4333 68.6913 68.7937 69.1981 69.5219 69.6203 70.0698 70.0850 70.3454 70.6289 70.9127 71.1323 71.6659 71.9835 72.0918 72.2619 72.6031 72.9414 73.1942 73.4080 73.5999 73.7243 73.9243 74.4175 74.6677 74.7423 75.0123 75.1897 75.4543 75.5286 75.6701 75.8930 76.0161 76.3283 76.4105 76.4932 76.5752 76.8173 76.9322 77.1053 77.3284 77.3754 77.4907 77.5907 77.8528 77.9550 78.0553 78.0781 78.3284 78.4101 78.5020 78.6357 78.8112 78.8774 78.9717 79.1076 79.3024 79.3700 79.4370 79.6622 79.8164 79.9812 79.9944 80.2097 80.3417 80.6377 80.7184 80.7838 80.9781 81.0477 81.2889 81.4010 81.6663 81.7841 81.9329 81.9469 82.0405 82.3660 82.4732 82.6492 82.8360 82.9768 83.0959 83.2392 83.2535 83.3290 83.6679 83.9007 83.9654 84.2033 84.2446 84.3493 84.4498 84.4984 84.8252 84.9371 85.0211 85.1313 85.2528 85.3647 85.4593 85.5312 85.6893 85.7857 85.8367 85.8904 85.9710 86.1186 86.2293 86.2917 86.3209 86.3943 86.6713 86.7817 86.8227 86.8893 86.9821 87.0811 87.2047 87.2427 87.4699 87.6306 87.7795 87.8650 87.9444 88.0958 88.1544 88.2136 88.3761 88.4630 88.6460 88.7172 88.7567 88.9526 89.0432 89.1959 89.4175 89.5451 89.6890 89.8716 89.9008 90.0099 90.0437 90.2095 90.2393 90.3395 90.4658 90.5414 90.5776 90.7976 90.8177 91.0219 91.0699 91.3045 91.3762 91.4534 91.8375 91.9537 91.9918 92.2958 92.3706 92.4970 92.6446 92.7677 92.8689 92.9432 92.9852 93.1299 93.1908 93.2456 93.3590 93.5675 93.7644 93.7751 93.8149 93.9511 94.0531 94.1238 94.2851 94.3144 94.4783 94.5931 94.6960 94.8967 95.0130 95.0641 95.1430 95.3220 95.3990 95.5858 95.7603 95.8200 95.8761 96.0210 96.1541 96.4298 96.5021 96.5833 96.7140 96.8159 97.0252 97.1044 97.1524 97.2042 97.3177 97.4937 97.5941 97.7490 97.8454 98.0209 98.1311 98.3314 98.4706 98.7039 98.8278 98.8912 99.0617 99.2364 99.3849 99.5515 99.5797 99.8003 99.9041 100.1006 100.1635 100.3161 100.5486 100.6537 100.7820 100.8699 101.0516 101.2065 101.3614 101.6061 101.7400 101.8064 102.0523 102.1757 102.3086 102.5023 102.8109 102.8890 102.9810 103.2344 103.5136 103.5549 103.7029 104.0467 104.1689 104.2822 104.4375 104.4950 104.8447 104.9084 104.9933 105.2208 105.3551 105.4732 105.5169 105.5946 105.6132 105.7324 105.7799 105.8564 106.1010 106.1359 106.2390 106.2772 106.3274 106.5339 106.5880 106.6511 106.9567 107.0434 107.1509 107.3455 107.5226 107.6006 107.6672 107.8195 107.9354 108.0085 108.1387 108.2279 108.5107 108.5757 108.8130 108.8515 109.0234 109.1295 109.4276 109.5141 109.5714 109.7969 110.0703 110.1760 110.2838 110.3993 110.5472 110.7937 110.8883 111.1911 111.3388 111.4407 111.7286 111.9291 112.1461 112.2268 112.2436 112.5308 112.6512 112.9377 113.0966 113.2378 113.3530 113.5408 113.6713 113.7578 114.0912 114.1591 114.3843 114.6458 114.8029 114.8829 115.0529 115.2524 115.3896 115.4499 115.4870 115.6632 115.8448 115.9969 116.2543 116.3194 116.4630 116.5004 116.6399 116.7428 116.8868 117.2258 117.2931 117.3891 117.4059 117.5040 117.6029 117.7457 117.8966 117.9660 118.1262 118.2993 118.3954 118.5520 118.6410 118.6821 118.8278 118.9156 118.9532 119.0381 119.0906 119.2549 119.3838 119.4744 119.5393 119.7238 119.8938 120.0239 120.2602 120.3287 120.4600 120.7003 120.8005 120.9096 121.1111 121.1712 121.3120 121.5396 121.6730 121.8372 121.9661 122.0221 122.1979 122.7060 122.7323 122.7791 123.0339 123.0790 123.4633 123.5480 123.6697 123.8655 124.2980 124.9030 124.9979 125.5273 125.6563 125.9279 126.0201 126.1661 126.5426 126.7960 126.9489 127.0619 127.4945 127.8253 127.9966 128.1189 128.6740 128.7272 129.0499 129.2005 129.4485 129.6640 129.7482 129.8126 129.9151 130.1292 130.3285 130.5857 130.6886 130.9813 131.0973 131.1549 131.2974 131.5898 131.6319 131.8653 132.0151 132.1577 132.4184 132.4528 132.4896 132.6435 132.8127 133.0609 133.0688 133.2732 133.5758 133.8464 133.9714 134.2752 134.4413 134.7656 134.8762 135.1941 135.4493 135.4674 135.7630 135.9796 136.2671 136.7204 136.9029 137.0629 137.2701 137.4824 137.7635 138.3381 138.4898 138.5802 138.7441 138.9931 139.0679 139.1511 139.3574 139.6805 140.0478 140.1347 140.3292 140.6287 141.2595 141.6477 141.8967 141.9769 143.0426 143.2928 144.1723 144.4319 144.5575 144.5797 144.7207 144.7667 144.8814 144.9481 145.3791 145.7236 145.8354 146.3649 146.5530 146.6909 146.9612 147.0678 147.4962 147.7760 147.9071 148.0811 148.1422 148.3652 148.6158 148.8282 148.9143 148.9773 149.2039 149.2692 149.6426 150.0768 150.4052 150.4643 150.7356 150.9693 151.5606 151.6081 152.0939 152.2077 152.5522 152.7155 152.9222 153.4683 153.7973 154.3485 154.5050 154.7769 155.1652 155.3810 156.0618 156.4613 156.8750 157.0253 157.1677 157.5616 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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 -0.072606 -0.146282 -0.160874 -0.313140 -0.271915 -0.304063 0.323527 -0.069074 -0.012409 -0.298173 -0.357938 -0.225044 -0.112840 0.050601 -0.144339 -0.133066 0.168304 0.004262 -0.242602 -0.160436 0.277443 -0.090876 -0.216472 0.436019 0.294632 -0.245464 -0.179420 -0.066774 -0.118563 -0.153868 0.098570 0.087313 0.106257 0.093109 0.094246 0.097949 0.087879 0.110559 0.109899 0.116056 0.076115 0.096550 0.119357 0.128682 0.144860 0.107547 0.125859 0.126084 0.121956 0.125567 0.120883 0.123556 0.122595 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 35.0726 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