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:3.4723,-1.6742,-1.3967;3.1607,.9493,.8387;1.3704,-.8808,2.6646;4.2712,-1.7807,1.9388;-2.5579,-1.1017,.8553;-1.5097,.6332,-.0936;-5.5427,2.7546,-2.3214;-5.1824,-1.5535,2.8086;-.0044,-1.8051,-1.4788;.8726,-1.0476,-.5315;-.4737,-1.5253,-.0615;2.1356,-1.6275,.0344;.2689,-3.2565,-1.7979;-.5894,-1.0479,-2.6465;-1.5278,-.5262,.2128;2.7041,-.8777,1.2513;-3.7004,-.2814,1.0735;-4.4625,-.0316,-.2057;-4.5201,-1.0065,2.0466;-4.6445,1.2711,-.6402;-4.9442,-1.1016,-.9485;-5.3046,1.5087,-1.8396;-5.6137,-.8519,-2.135;-5.7901,.445,-2.5887;-4.7042,3.7967,-2.037;-3.3208,3.6723,-2.0756;-5.2957,5.0209,-1.7636;-2.5349,4.7871,-1.8275;-4.4968,6.1296,-1.5309;-3.1149,6.0178,-1.5563;.9251,.0174,-.7343;-.5068,-2.3973,.5821;1.9908,-2.666,.3428;.6635,-3.8199,-.9523;-.6561,-3.7472,-2.1039;.9811,-3.3462,-2.6182;-1.5408,-1.4853,-2.9537;-.7593,.0038,-2.4289;.0936,-1.1041,-3.4952;-3.4076,.6732,1.5232;-4.2565,2.0935,-.0533;-4.8069,-2.1184,-.6034;-5.9991,-1.6762,-2.7199;-6.3055,.6418,-3.5194;-2.855,2.7185,-2.288;-6.3747,5.0988,-1.7412;-1.4579,4.6878,-1.8514;-4.961,7.084,-1.3209;-2.4939,6.8827,-1.3671; 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 5562.7796195075 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 6.751e-06 Time for diagonalization 0.651 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.608 sec Total time needed 1.274 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:3.4723,-1.6742,-1.3967;3.1607,.9493,.8387;1.3704,-.8808,2.6646;4.2712,-1.7807,1.9388;-2.5579,-1.1017,.8553;-1.5097,.6332,-.0936;-5.5427,2.7546,-2.3214;-5.1824,-1.5535,2.8086;-.0044,-1.8051,-1.4788;.8726,-1.0476,-.5315;-.4737,-1.5253,-.0615;2.1356,-1.6275,.0344;.2689,-3.2565,-1.7979;-.5894,-1.0479,-2.6465;-1.5278,-.5262,.2128;2.7041,-.8777,1.2513;-3.7004,-.2814,1.0735;-4.4625,-.0316,-.2057;-4.5201,-1.0064,2.0466;-4.6445,1.2711,-.6402;-4.9442,-1.1016,-.9485;-5.3046,1.5087,-1.8396;-5.6137,-.8519,-2.135;-5.7901,.445,-2.5887;-4.7042,3.7967,-2.037;-3.3208,3.6723,-2.0756;-5.2957,5.0209,-1.7636;-2.5349,4.7871,-1.8275;-4.4968,6.1296,-1.5309;-3.1149,6.0178,-1.5563;.9251,.0174,-.7343;-.5068,-2.3973,.5821;1.9908,-2.666,.3428;.6635,-3.8199,-.9523;-.6561,-3.7472,-2.1039;.9811,-3.3462,-2.6182;-1.5408,-1.4853,-2.9537;-.7593,.0038,-2.4289;.0936,-1.1041,-3.4952;-3.4076,.6732,1.5232;-4.2565,2.0935,-.0533;-4.8069,-2.1184,-.6034;-5.9991,-1.6762,-2.7199;-6.3055,.6418,-3.5194;-2.855,2.7185,-2.288;-6.3747,5.0988,-1.7412;-1.4579,4.6878,-1.8514;-4.961,7.084,-1.3209;-2.4939,6.8827,-1.3671; 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 4 645.8563000000003 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:3.4723,-1.6742,-1.3967;3.1607,.9493,.8387;1.3704,-.8808,2.6646;4.2712,-1.7807,1.9388;-2.5579,-1.1017,.8553;-1.5097,.6332,-.0936;-5.5427,2.7546,-2.3214;-5.1824,-1.5535,2.8086;-.0044,-1.8051,-1.4788;.8726,-1.0476,-.5315;-.4737,-1.5253,-.0615;2.1356,-1.6275,.0344;.2689,-3.2565,-1.7979;-.5894,-1.0479,-2.6465;-1.5278,-.5262,.2128;2.7041,-.8777,1.2513;-3.7004,-.2814,1.0735;-4.4625,-.0316,-.2057;-4.5201,-1.0065,2.0466;-4.6445,1.2711,-.6402;-4.9442,-1.1016,-.9485;-5.3046,1.5087,-1.8396;-5.6137,-.8519,-2.135;-5.7901,.445,-2.5887;-4.7042,3.7967,-2.037;-3.3208,3.6723,-2.0756;-5.2957,5.0209,-1.7636;-2.5349,4.7871,-1.8275;-4.4968,6.1296,-1.5309;-3.1149,6.0178,-1.5563;.9251,.0174,-.7343;-.5068,-2.3973,.5821;1.9908,-2.666,.3428;.6635,-3.8199,-.9523;-.6561,-3.7472,-2.1039;.9811,-3.3462,-2.6182;-1.5408,-1.4853,-2.9537;-.7593,.0038,-2.4289;.0936,-1.1041,-3.4952;-3.4076,.6732,1.5232;-4.2565,2.0935,-.0533;-4.8069,-2.1184,-.6034;-5.9991,-1.6762,-2.7199;-6.3055,.6418,-3.5194;-2.855,2.7185,-2.288;-6.3747,5.0988,-1.7412;-1.4579,4.6878,-1.8514;-4.961,7.084,-1.3209;-2.4939,6.8827,-1.3671; 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17.4417 17.5731 17.6587 17.7164 17.7287 17.9270 18.2610 18.4545 18.5395 18.6913 18.9080 18.9873 19.0578 19.2056 19.4599 19.5228 19.6159 19.8628 19.9892 20.1313 20.2129 20.3120 20.3447 20.4952 20.5671 20.6938 20.7518 20.9120 21.0386 21.1173 21.2499 21.4673 21.5098 21.6397 21.6946 21.7725 21.8140 22.0367 22.1054 22.1907 22.4227 22.5768 22.6536 22.7960 22.9845 23.1675 23.1899 23.4150 23.5303 23.7361 23.8465 23.9366 24.1104 24.2760 24.2937 24.4655 24.5194 24.8551 24.9593 25.0421 25.1142 25.1317 25.2317 25.4797 25.5014 25.7206 25.8811 25.9970 26.0717 26.3353 26.4947 26.6235 26.7377 26.8935 26.9791 27.2739 27.4234 27.4915 27.5697 27.6702 27.7216 27.7973 28.0430 28.2919 28.3307 28.4865 28.6162 28.7166 28.7761 29.0912 29.1388 29.2539 29.3204 29.4998 29.5443 29.6881 29.7606 29.9109 29.9706 30.1477 30.3201 30.3787 30.5314 30.6512 30.7391 30.9685 31.0437 31.2142 31.2696 31.5510 31.6961 31.9551 32.0319 32.0897 32.2611 32.4884 32.6694 32.7110 32.7668 32.8125 33.0183 33.1656 33.2162 33.3637 33.4882 33.5793 33.7692 33.8379 33.9897 34.1403 34.2176 34.3320 34.6864 34.8545 34.9518 35.0144 35.1839 35.2948 35.5397 35.5561 35.6569 35.8122 35.9240 36.1440 36.2128 36.3186 36.3864 36.6132 36.7503 36.9434 37.0818 37.1449 37.2301 37.2719 37.3760 37.6003 37.6845 37.8203 37.8782 37.8994 38.0594 38.1275 38.2021 38.2930 38.3230 38.4031 38.4331 38.5058 38.5794 38.6514 38.7150 38.8916 38.9619 39.0006 39.1570 39.2132 39.5113 39.6637 39.6917 39.7801 39.8047 39.9753 39.9999 40.1269 40.2973 40.4310 40.4389 40.5563 40.6634 40.8364 40.9256 41.0194 41.1129 41.2240 41.2759 41.4097 41.5092 41.5176 41.7562 41.8323 42.0003 42.1682 42.2592 42.3234 42.4512 42.6063 42.6749 42.7662 42.9724 43.0201 43.0449 43.1511 43.2704 43.3476 43.4504 43.6616 43.7982 43.8142 43.9549 44.0193 44.2046 44.3242 44.3676 44.4548 44.5095 44.6179 44.6954 44.7346 44.7596 44.9662 45.0624 45.2019 45.3264 45.4969 45.5276 45.6435 45.6787 45.7452 45.9597 46.0691 46.1278 46.1968 46.2956 46.3703 46.5282 46.5533 46.6734 46.7580 46.8758 46.9644 47.1378 47.1986 47.2380 47.4487 47.4737 47.5430 47.7379 47.8902 47.9580 48.0440 48.0674 48.3560 48.4693 48.5907 48.6953 48.8164 48.9402 49.1805 49.1928 49.3730 49.4052 49.5605 49.8318 49.9018 50.2150 50.3494 50.4468 50.7148 50.8239 50.9532 50.9757 51.3501 51.5232 51.6694 51.7282 51.9484 52.1052 52.3143 52.4407 52.5556 52.7327 52.7874 52.9493 53.0161 53.0566 53.2070 53.4478 53.6850 54.0490 54.1345 54.4398 54.6483 54.7789 54.7931 54.9388 55.3104 55.3208 55.5256 55.5813 55.8183 56.0739 56.1570 56.4235 56.5877 56.6538 56.7955 56.8515 57.0416 57.1944 57.4011 57.4708 57.7437 57.9432 58.1349 58.2963 58.4379 58.9517 59.1604 59.3161 59.4857 59.6888 59.8017 60.1870 60.3232 60.4822 60.7712 60.9255 61.1649 61.4892 61.9726 62.1032 62.5573 62.6582 63.0746 63.3929 63.6068 63.6948 63.7338 64.0273 64.3360 64.5239 64.6570 64.9061 65.0872 65.2664 65.3272 65.6988 65.9203 66.0054 66.2459 66.6729 66.8882 67.1081 67.3486 67.4946 67.6998 67.8249 68.0416 68.3983 68.4749 68.8327 69.0490 69.1985 69.3747 69.5936 69.8564 70.1012 70.8850 71.0896 71.6190 71.7957 71.9148 72.1192 72.3931 72.6323 72.8790 73.1018 73.1370 73.3108 73.4875 73.5817 73.7854 73.9524 74.3387 74.4500 74.5968 74.7715 74.8765 75.1692 75.4220 75.6996 75.8129 76.0484 76.0921 76.3351 76.4237 76.5602 76.6597 76.9670 77.1040 77.3615 77.4050 77.4916 77.8149 77.9188 78.2229 78.2741 78.5203 78.6394 78.7091 78.7962 78.8178 78.8673 79.1642 79.2385 79.4913 79.5703 79.6817 79.7801 79.9150 80.0851 80.2829 80.3123 80.4911 80.6973 81.0523 81.1816 81.3842 81.3957 81.4606 81.5569 81.7423 81.8989 81.9499 82.0654 82.3144 82.3604 82.7571 82.8604 82.9842 83.1918 83.3406 83.5403 83.6744 83.8293 84.0389 84.0823 84.1566 84.3361 84.4256 84.6282 84.6479 84.7954 85.0013 85.1040 85.2489 85.3109 85.4017 85.5261 85.5315 85.6456 85.7999 85.8750 86.1183 86.1961 86.3147 86.4993 86.5695 86.6636 86.7410 87.0075 87.1977 87.3600 87.5343 87.7480 87.8065 87.9013 88.0954 88.2512 88.3708 88.5037 88.5186 88.6855 88.8406 89.1393 89.2048 89.2674 89.3950 89.4238 89.5684 89.7365 89.7656 89.9671 90.0210 90.1842 90.3443 90.6448 90.7268 90.9870 91.0828 91.2767 91.4870 91.5397 91.6609 91.8643 91.9486 92.0556 92.2204 92.4330 92.5163 92.5825 92.6296 92.7899 92.8851 92.9558 93.1320 93.1734 93.2795 93.2989 93.3565 93.6079 93.6887 93.7727 93.8182 94.1227 94.2349 94.4177 94.4398 94.5037 94.8866 95.0097 95.1724 95.2404 95.4669 95.5254 95.5851 95.6939 95.9059 96.0354 96.1868 96.3541 96.4967 96.5906 96.7610 96.8957 96.9754 97.1033 97.1898 97.3240 97.4975 97.7315 97.7795 97.9835 98.0432 98.2017 98.2214 98.3398 98.5551 98.6305 98.7846 98.9089 99.0135 99.1803 99.3085 99.3946 99.6956 99.8598 99.9023 100.1515 100.5164 100.7610 100.9782 101.1056 101.2870 101.6091 101.7581 102.0833 102.1717 102.3219 102.6250 102.6726 102.8895 103.0704 103.1425 103.4318 103.6423 103.9081 104.0784 104.2417 104.5591 104.6746 104.7723 104.8661 105.0940 105.2812 105.2970 105.4081 105.4880 105.6765 105.6974 105.8080 106.0017 106.1039 106.2305 106.3484 106.4957 106.8516 106.8710 107.0201 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124.1494 124.2707 124.3325 124.7136 125.0826 125.4964 125.6653 125.7366 125.8084 126.3554 126.5809 126.9087 127.1734 127.1803 127.6795 127.7870 127.9517 128.0700 128.5328 128.6967 128.7842 129.0546 129.1854 129.2354 129.3272 129.5625 129.7078 129.9025 130.0626 130.1410 130.3717 130.6000 130.7130 130.9145 131.1522 131.3180 131.5604 131.7058 131.8865 132.0161 132.0245 132.2337 132.6430 132.7960 132.9930 133.2046 133.2965 133.6627 133.8617 133.9395 134.4734 134.5631 134.7411 135.0899 135.1918 135.4996 135.9697 136.3389 136.7848 137.1182 137.2225 137.6949 137.9493 138.1885 138.4141 138.7275 138.8408 139.0382 139.2759 139.3401 139.6346 139.9362 140.2090 141.0132 141.1911 141.6235 141.7241 142.2496 142.6440 143.0244 143.3046 143.7880 143.8565 144.0602 144.1394 144.2836 144.3684 144.4740 144.9879 145.1230 145.4718 145.5397 146.0547 146.0685 146.5146 146.7204 147.0308 147.0695 147.4805 147.7527 148.0549 148.1731 148.2746 148.4016 148.9140 149.0296 149.3947 149.6263 149.7807 150.1862 150.3074 150.5503 151.0440 151.5473 151.9681 152.1521 152.2852 152.6600 153.0464 153.6380 154.3432 154.4366 154.7269 155.4199 155.6550 155.8489 156.2453 156.6104 156.8607 156.9524 157.2796 157.4796 157.9185 158.5934 158.8467 159.2836 159.5590 159.9183 160.1425 160.5995 160.7272 161.7810 162.0345 162.3888 162.7269 163.1059 164.4223 165.3389 167.0954 167.8944 168.9786 170.1343 171.7532 172.4238 172.7196 172.9447 174.4735 175.3610 177.6690 178.1783 178.9905 181.0397 182.5365 185.3999 186.3860 186.7267 187.4523 189.2015 189.5239 192.2102 192.3315 193.2468 194.9911 196.9727 199.0980 202.4262 205.1654 206.4410 206.8501 209.7993 211.2694 211.7547 212.8075 605.0238 618.0343 620.9360 625.4395 626.7912 630.5523 631.4837 631.8245 632.4045 634.0997 634.2379 635.2250 636.6203 636.8287 637.6452 639.4813 642.6954 643.8175 647.7513 650.5190 657.2608 658.1763 876.5066 1200.8113 1212.7393 1215.0236 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 -0.060693 0.000786 -0.006439 0.009688 -0.252224 -0.366707 -0.294754 0.001165 0.071578 -0.071158 -0.159910 -0.177372 -0.248888 -0.234437 0.351711 0.033222 0.312724 0.033652 -0.255372 -0.157065 -0.218764 0.255021 -0.084127 -0.203382 0.264148 -0.180444 -0.217349 -0.110590 -0.087944 -0.144590 0.121324 0.103176 0.150286 0.076720 0.103446 0.101354 0.092102 0.087087 0.098414 0.118110 0.119831 0.123952 0.129541 0.129430 0.136014 0.125850 0.128714 0.126700 0.126463 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 35.0607 34.9992 35.0064 34.9903 8.2522 8.3667 8.2948 6.9988 5.9284 6.0712 6.1599 6.1774 6.2489 6.2344 5.6483 5.9668 5.6873 5.9663 6.2554 6.1571 6.2188 5.7450 6.0841 6.2034 5.7359 6.1804 6.2173 6.1106 6.0879 6.1446 0.8787 0.8968 0.8497 0.9233 0.8966 0.8986 0.9079 0.9129 0.9016 0.8819 0.8802 0.8760 0.8705 0.8706 0.8640 0.8742 0.8713 0.8733 0.8735 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 -0.0607 0.0008 -0.0064 0.0097 -0.2522 -0.3667 -0.2948 0.0012 0.0716 -0.0712 -0.1599 -0.1774 -0.2489 -0.2344 0.3517 0.0332 0.3127 0.0337 -0.2554 -0.1571 -0.2188 0.2550 -0.0841 -0.2034 0.2641 -0.1804 -0.2173 -0.1106 -0.0879 -0.1446 0.1213 0.1032 0.1503 0.0767 0.1034 0.1014 0.0921 0.0871 0.0984 0.1181 0.1198 0.1240 0.1295 0.1294 0.1360 0.1258 0.1287 0.1267 0.1265 1.2027 1.2344 1.2341 1.2412 2.1350 2.1393 2.1244 3.1188 3.8955 3.7034 3.9077 4.1114 3.9011 3.9044 4.2202 4.3581 3.8476 3.6191 4.0184 3.9378 4.0338 3.8637 3.9299 4.0378 3.7818 3.9555 4.0451 3.9502 3.9286 3.9631 1.0439 1.0275 1.0025 1.0081 1.0047 1.0081 1.0032 1.0213 1.0052 1.0188 1.0158 1.0176 0.9988 1.0120 0.9997 1.0143 0.9996 0.9987 1.0002 1.2027 1.2344 1.2341 1.2412 2.1350 2.1393 2.1244 3.1188 3.8955 3.7034 3.9077 4.1114 3.9011 3.9044 4.2202 4.3581 3.8476 3.6191 4.0184 3.9378 4.0338 3.8637 3.9299 4.0378 3.7818 3.9555 4.0451 3.9502 3.9286 3.9631 1.0439 1.0275 1.0025 1.0081 1.0047 1.0081 1.0032 1.0213 1.0052 1.0188 1.0158 1.0176 0.9988 1.0120 0.9997 1.0143 0.9996 0.9987 1.0002 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 -0.0000 -0.0000 0.0000 1.0764 1.1014 1.0849 1.1242 1.1471 0.8907 1.9623 1.0076 0.9399 3.0585 0.9610 0.8650 0.9527 0.9577 0.9330 0.8902 0.9637 1.0123 1.0161 0.9806 0.9982 0.9843 0.9884 0.9933 0.9914 0.9830 0.9890 0.8896 0.9315 1.0063 1.3502 1.3793 1.3895 0.9451 1.4525 0.9726 1.4142 1.4402 0.9765 0.9685 1.3672 1.4160 1.4383 0.9644 1.4419 0.9719 1.4338 0.9730 1.4250 0.9742 0.9774 0 11 1 15 2 15 3 15 4 14 4 16 5 14 6 21 6 24 7 18 8 9 8 10 8 12 8 13 9 10 9 11 9 30 10 14 10 31 11 15 11 32 12 33 12 34 12 35 13 36 13 37 13 38 16 17 16 18 16 39 17 19 17 20 19 21 19 40 20 22 20 41 21 23 22 23 22 42 23 43 24 25 24 26 25 27 25 44 26 28 26 45 27 29 27 46 28 29 28 47 29 48 -0.030115908 -11427.143784112326 -153.20244 153.55115 0.34871 37.49868 -37.47331 0.02537 -62.49112 61.23151 -1.25961 1.30723 3.32272