Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 4s3p2d 4s3p2d 3s2p 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 S S O N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H H H H 1 1 2 3 3 2 2 4 4 4 4 4 4 4 4 4 4 3 3 4 3 4 4 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 376.32889999999986 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,3,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.4,23.1,24.1,25.1,26.1/rA:42nS1S1ON4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s24;s21;s19;s18;s5;s4;s3;/rC:3.6251,-1.7772,-4.1628;-5.579,.5058,-1.4144;1.7307,.6171,5.324;.3384,-3.8827,-1.0419;-1.0444,1.4626,.4396;1.1457,.8277,-.8612;-2.1992,-2.9892,-.8723;-.219,-1.438,.4202;2.1842,-.1298,3.0858;1.6975,-.6122,1.8817;1.3118,.1355,4.1336;.3403,-.8365,1.6963;-.0486,-.1053,3.9705;-.52,-.5945,2.7664;-1.5302,-.8662,-.0592;-2.4521,-1.8017,-.6674;-1.9222,.4239,-.0249;-3.6716,-1.2997,-1.0375;-3.1394,.8351,-.4454;-4.0828,-.0071,-.9475;1.8649,-2.7387,-2.4361;2.5498,-1.6647,-2.9188;1.0113,-2.6582,-1.394;2.2512,-.4989,-2.2871;.7452,-1.5118,-.7327;1.3632,-.3166,-1.2589;.4504,-4.6131,-1.7525;-.6971,-3.6679,-.9303;-.0739,1.2688,.0296;-1.3469,2.3939,.1344;-.4716,-2.4636,.6987;3.2495,.0402,3.2089;2.4094,-.824,1.0926;-.7295,.0828,4.7925;-1.5824,-.7942,2.6661;2.7022,.3368,-2.6446;2.0303,-3.6305,-2.8928;-3.3918,1.8167,-.3801;-4.3283,-1.956,-1.4467;-.9751,1.4767,1.4657;.6936,-4.2656,-.156;2.6902,.7264,5.308; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 0.804000 XMuePBE 0.219520 Correlation PBE PBE beta parameter CBetaPBE 0.066725 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.250000 ScalDFX 0.750000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF NL short-range parameter 6.900000 RI-approximation to the Coulomb term is turned on functions 4552 RIJ-COSX (HFX calculated with COS-X)) on IntName 3d-f-cation_dmso__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 202 Dim 750 ENuc 2726.8537693900 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) 2.000e-06 Converg. threshold II (energy diff.) 1.000e-09 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 on SOSCFMaxIt 150 SOSCFStart 0.003300 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 1.000e-12 Eh TCut 1.000e-14 Eh ConvCheckMode Total+1el-Energy ConvForced 1 TolE 1.000e-09 Eh 1-El. energy change 1.000e-06 Eh TolG 2.000e-06 TolX 2.000e-06 TolErr 1.000e-08 Smallest eigenvalue 3.486e-07 Time for diagonalization 0.077 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.069 sec Total time needed 0.149 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 1 maxcore 10000 %cpcm SMD true SMDSolvent "dmso" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 376.32889999999986 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,3,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.4,23.1,24.1,25.1,26.1/rA:42nS1S1ON4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s4;s4;s5;s5;s8;s9;s10;s13;s14;s24;s21;s19;s18;s5;s4;s3;/rC:3.6251,-1.7772,-4.1628;-5.579,.5058,-1.4144;1.7307,.6171,5.324;.3384,-3.8827,-1.0419;-1.0444,1.4626,.4396;1.1457,.8277,-.8612;-2.1992,-2.9892,-.8723;-.219,-1.438,.4202;2.1842,-.1298,3.0858;1.6975,-.6122,1.8817;1.3118,.1355,4.1336;.3403,-.8365,1.6963;-.0486,-.1053,3.9705;-.52,-.5945,2.7664;-1.5302,-.8662,-.0592;-2.4521,-1.8017,-.6674;-1.9222,.4239,-.0249;-3.6716,-1.2997,-1.0375;-3.1394,.8351,-.4454;-4.0828,-.0071,-.9475;1.8649,-2.7387,-2.4361;2.5498,-1.6647,-2.9188;1.0113,-2.6582,-1.394;2.2512,-.4989,-2.2871;.7452,-1.5118,-.7327;1.3632,-.3166,-1.2589;.4504,-4.6131,-1.7525;-.6971,-3.6679,-.9303;-.0739,1.2688,.0296;-1.3469,2.3939,.1344;-.4716,-2.4636,.6987;3.2495,.0402,3.2089;2.4094,-.824,1.0926;-.7295,.0828,4.7925;-1.5824,-.7942,2.6661;2.7022,.3368,-2.6446;2.0303,-3.6305,-2.8928;-3.3918,1.8167,-.3801;-4.3283,-1.956,-1.4467;-.9751,1.4767,1.4657;.6936,-4.2656,-.156;2.6902,.7264,5.308; Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S O N C H 2.4900 2.2940 1.8900 1.8500 1.2000 Solvent: DMSO Soln 1.4170 Soln25 1.4773 Sola 0.0000 Solb 0.8800 Solg 61.7800 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1941 GEPOL Volume 3028.8355 GEPOL Surface-area 1470.8608 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1930.23875304 2726.85376939 -4657.09252243 -8013.76453273 3356.67201030 -0.37030819 -3853.10118624 1922.86243320 2.00383611 101.000152173378 101.000152173378 202.000304346756 -147.782068625388 -7.084755281994 -154.866823907382 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 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29.6102 29.8726 29.9927 30.0362 30.0904 30.3370 30.4275 30.4844 30.5988 30.7992 31.0260 31.2411 31.3404 31.5631 31.7201 31.7505 31.9845 32.0386 32.0804 32.3126 32.7559 32.8431 33.0594 33.2755 33.5649 33.5933 33.7949 33.9699 34.2169 34.2416 34.5634 34.8177 34.8365 35.0195 35.3847 35.4603 35.5813 35.9245 36.0380 36.2291 36.3565 36.5090 36.6888 36.9198 37.3204 37.3813 37.5370 37.7802 37.9756 38.1259 38.2694 38.3319 38.4849 38.8039 38.9187 39.1630 39.1774 39.5066 39.8199 39.9208 39.9691 40.2292 40.4330 40.5130 40.8055 41.0620 41.1310 41.4573 41.4972 41.6131 41.7403 41.9464 41.9797 42.2162 42.3576 42.5971 42.6459 42.7262 42.9026 43.1169 43.1408 43.3006 43.4285 43.6904 43.7769 43.9673 44.1743 44.2734 44.4144 44.7015 44.8062 44.8974 45.2904 45.4434 45.6611 45.7714 46.0296 46.0854 46.2404 46.3877 46.5402 46.8128 46.9379 47.1229 47.2973 47.4852 47.5451 47.9669 48.0390 48.1698 48.3278 48.6918 48.8877 49.0797 49.1286 49.2934 49.4507 49.6209 49.6968 49.8756 50.0671 50.1839 50.4533 50.6638 50.9948 51.2610 51.6899 51.8382 51.9423 52.0958 52.1639 52.4145 52.5396 52.6926 52.7794 52.9808 53.1075 53.2547 53.6308 53.8454 54.1804 54.3811 54.4110 54.6497 54.7377 55.0021 55.1120 55.1364 55.3787 55.6404 55.7516 55.8775 56.2992 56.4990 56.5418 56.8469 56.9774 57.0267 57.1412 57.4098 57.4696 57.5803 57.7532 57.9291 57.9730 58.1572 58.4798 58.8062 59.0017 59.1140 59.4482 59.5600 59.7669 60.0201 60.1565 60.2331 60.4705 60.7261 60.9564 61.1559 61.3323 61.6730 62.0083 62.1656 62.2688 62.3204 62.5135 62.8056 62.9825 63.0432 63.2528 63.5486 63.7469 63.9315 64.3304 64.4400 64.8097 64.8709 65.0326 65.4130 65.7561 65.9285 66.2418 66.4470 66.5417 66.8238 67.1734 67.2045 67.3850 67.6476 67.7054 67.8770 68.1192 68.2654 68.5377 68.7305 69.1109 69.2382 69.4310 69.5873 70.0390 70.1550 70.5640 70.7380 70.9621 71.1789 71.6606 71.8092 72.1451 72.3893 72.6854 72.7871 72.9655 73.2595 73.8992 74.0971 74.4489 74.8336 75.0639 76.0336 76.3415 76.5749 76.9210 77.2326 78.4296 78.9386 79.0882 79.6310 80.0367 81.0198 81.1282 81.2484 81.7517 82.1895 82.5893 83.0847 83.9565 84.4985 84.7563 84.8679 86.2375 87.1883 87.3826 88.0999 88.8887 89.3389 89.4818 90.8026 91.0302 92.3039 92.3628 92.6956 93.1189 93.7014 94.1484 94.3059 94.9473 95.2874 95.8149 96.2938 96.8110 97.4986 98.0058 98.5244 99.7956 100.0558 100.4270 101.2098 102.2590 103.9804 104.8989 105.9880 107.5783 109.2643 110.2437 111.6145 124.7772 129.5083 134.6314 141.1313 2.0000000 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 S S O N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H H H H -0.216086 -0.222400 -0.737159 -0.636400 -0.641801 -1.003567 -0.967701 1.307743 -0.334758 0.779113 0.296167 1.915927 0.035264 1.166796 1.389347 0.721327 0.528993 -0.552748 -0.373015 0.448079 -0.483285 0.381148 1.388250 -0.373173 0.179439 0.075274 0.291839 0.236782 0.247997 0.290627 -0.531284 -0.849641 -0.980355 -0.735718 -1.084546 0.029056 0.015689 -0.011648 0.057861 0.375698 0.337161 0.239709 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 S S O N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H H H H 0.565184 0.559366 0.240065 0.535456 0.528051 0.176572 0.162595 -0.065744 0.066343 0.056132 -0.267660 -0.152521 0.063041 0.046922 -0.003343 -0.259955 -0.070041 0.182563 0.184900 -0.690464 0.186990 -0.689488 -0.060356 0.185115 -0.009022 -0.264917 0.119685 -0.046851 -0.061778 0.119794 0.060202 0.028061 0.025859 0.026131 0.040833 0.063958 0.076212 0.074929 0.063893 0.096369 0.132799 -0.025880 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 S S O N N O O C C C C C C C C C C N N C N C C N C C H H H H H H H H H H H H H H H H 16.2161 16.2224 8.7372 7.6364 7.6418 9.0036 8.9677 4.6923 6.3348 5.2209 5.7038 4.0841 5.9647 4.8332 4.6107 5.2787 5.4710 7.5527 7.3730 5.5519 7.4833 5.6189 4.6118 7.3732 5.8206 5.9247 0.7082 0.7632 0.7520 0.7094 1.5313 1.8496 1.9804 1.7357 2.0845 0.9709 0.9843 1.0116 0.9421 0.6243 0.6628 0.7603 16.0000 16.0000 8.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 7.0000 7.0000 6.0000 7.0000 6.0000 6.0000 7.0000 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 -0.2161 -0.2224 -0.7372 -0.6364 -0.6418 -1.0036 -0.9677 1.3077 -0.3348 0.7791 0.2962 1.9159 0.0353 1.1668 1.3893 0.7213 0.5290 -0.5527 -0.3730 0.4481 -0.4833 0.3811 1.3882 -0.3732 0.1794 0.0753 0.2918 0.2368 0.2480 0.2906 -0.5313 -0.8496 -0.9804 -0.7357 -1.0845 0.0291 0.0157 -0.0116 0.0579 0.3757 0.3372 0.2397 1.7913 1.7838 1.2250 2.8078 2.9607 1.3612 1.3839 1.1100 3.1067 -1.4549 3.2557 5.2134 2.1770 -2.1145 0.7483 -1.0854 -2.5563 2.7680 2.4783 3.1317 2.7786 3.2582 -7.3524 2.7519 2.9613 2.0131 0.7221 0.9873 0.9260 0.7204 0.4930 0.2047 -0.3814 0.3616 -0.3450 0.8657 0.8543 0.8658 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2 10 2 12 2 41 3 7 3 15 3 22 3 24 3 25 3 26 3 27 3 40 4 5 4 14 4 15 4 16 4 18 4 25 4 28 4 29 4 39 5 7 5 8 5 11 5 14 5 22 5 23 5 24 5 25 6 14 6 15 6 24 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 21 7 22 7 23 7 24 7 25 7 26 7 27 7 28 7 30 7 32 7 34 8 9 8 10 8 11 8 12 8 14 8 16 8 24 8 25 8 31 8 32 8 33 8 34 8 41 9 10 9 11 9 13 9 14 9 15 9 16 9 22 9 24 9 31 9 32 9 33 9 34 10 11 10 12 10 13 10 14 10 16 10 25 10 31 10 32 10 33 10 34 10 41 11 12 11 13 11 14 11 24 11 25 11 30 11 32 11 33 11 34 12 13 12 14 12 15 12 16 12 24 12 25 12 30 12 32 12 33 12 34 13 14 13 32 13 34 14 15 14 16 14 17 14 18 14 22 14 24 14 25 14 28 14 29 14 30 14 34 14 37 14 38 14 39 15 16 15 17 15 19 15 24 15 25 15 30 15 34 15 38 16 18 16 24 16 25 16 28 16 34 16 37 16 39 17 19 17 38 18 19 18 37 19 38 20 21 20 22 20 24 20 36 21 22 21 23 21 24 21 25 21 36 22 24 22 25 22 27 22 30 22 32 22 35 22 36 22 40 23 24 23 25 23 35 24 25 24 27 24 30 24 34 24 35 24 36 24 40 25 30 25 32 25 35 27 30 SINGLET 1 0.133097 97 100 a a 101 101 a a 0.021116 0.941717 0.14531293 -0.97042090 2 0.136021 97 97 97 97 98 98 100 a a a a a a a 101 102 103 104 101 103 101 a a a a a a a 0.506536 0.061789 0.197046 0.105633 0.058689 0.014390 0.042041 0.71171337 -0.24857485 0.44389833 0.32501212 0.24225824 0.11995745 0.20503812 3 0.136406 97 97 98 98 98 98 a a a a a a 101 103 101 102 103 104 a a a a a a 0.058138 0.010055 0.486854 0.114645 0.035166 0.276160 -0.24111899 -0.10027616 0.69774949 0.33859260 0.18752557 -0.52550968 4 0.143444 100 a 102 a 0.982191 0.99105545 5 0.147041 96 99 99 a a a 102 101 103 a a a 0.054513 0.882166 0.020566 0.23347968 0.93923705 -0.14341020 6 0.152990 96 96 99 99 100 a a a a a 101 103 102 104 103 a a a a a 0.358843 0.044566 0.521308 0.021677 0.010150 0.59903504 -0.21110545 0.72201680 0.14723085 0.10074655 7 0.153741 97 97 97 97 98 98 100 a a a a a a a 101 102 103 104 101 103 103 a a a a a a a 0.165163 0.203994 0.466195 0.087641 0.011085 0.028752 0.012273 0.40640193 -0.45165712 -0.68278443 -0.29604289 0.10528720 -0.16956370 0.11078437 8 0.154582 97 97 98 98 98 98 a a a a a a 103 104 101 102 103 104 a a a a a a 0.011899 0.014522 0.112228 0.264797 0.178556 0.389897 -0.10908480 0.12050820 -0.33500442 -0.51458446 0.42255888 -0.62441763 9 0.160701 96 99 100 a a a 101 102 103 a a a 0.514111 0.419087 0.023101 0.71701529 -0.64736924 0.15199021 10 0.161488 96 96 100 a a a 101 102 103 a a a 0.024833 0.013088 0.924188 0.15758491 -0.11440109 -0.96134701 11 0.165107 96 96 99 99 100 a a a a a 102 104 101 103 104 a a a a a 0.667977 0.011610 0.061025 0.056060 0.141929 0.81729885 0.10775143 -0.24703143 -0.23677007 -0.37673479 12 0.165405 97 97 98 98 98 98 a a a a a a 101 102 101 102 103 104 a a a a a a 0.022333 0.017631 0.294756 0.579056 0.015046 0.053645 0.14944344 -0.13278131 -0.54291430 0.76095706 0.12266374 -0.23161453 13 0.166291 96 100 a a 102 104 a a 0.121343 0.836450 0.34834271 0.91457640 14 0.167504 97 97 97 97 98 98 a a a a a a 101 102 103 104 101 102 a a a a a a 0.207728 0.684349 0.048067 0.012879 0.012369 0.018369 0.45577156 0.82725390 -0.21924140 -0.11348593 0.11121414 0.13553190 15 0.169186 95 a 101 a 0.974364 -0.98709868 16 0.175842 95 96 99 99 a a a a 102 102 103 104 a a a a 0.018008 0.090915 0.805754 0.028454 0.13419476 0.30152131 0.89763829 -0.16868273 17 0.179828 95 99 a a 102 103 a a 0.972373 0.017027 -0.98608985 0.13048654 18 0.183096 96 99 99 a a a 103 103 104 a a a 0.091143 0.033995 0.831505 -0.30189953 -0.18437658 -0.91186892 19 0.185052 97 97 98 98 a a a a 103 104 103 104 a a a a 0.033287 0.012367 0.708892 0.229191 -0.18244690 -0.11120654 0.84195732 0.47873902 20 0.186634 95 95 96 100 100 a a a a a 106 107 103 105 107 a a a a a 0.048415 0.067674 0.125858 0.656084 0.011433 0.22003495 -0.26014150 0.35476511 -0.80999017 0.10692305 21 0.187548 96 96 97 97 98 99 100 a a a a a a a 101 103 103 104 104 104 105 a a a a a a a 0.020764 0.333514 0.108114 0.367649 0.016755 0.027198 0.052935 0.14409706 0.57750634 -0.32880731 0.60634041 0.12944196 -0.16491794 0.23007568 22 0.187913 96 96 97 97 98 99 100 a a a a a a a 101 103 103 104 104 104 105 a a a a a a a 0.018713 0.343412 0.091310 0.377751 0.016922 0.027598 0.049104 -0.13679503 -0.58601397 -0.30217504 0.61461419 0.13008435 0.16612790 -0.22159396 23 0.189954 94 96 99 a a a 101 104 103 a a a 0.031912 0.892910 0.018151 0.17863875 0.94493895 0.13472419 24 0.197087 95 a 103 a 0.957477 0.97850728 25 0.201242 92 92 93 94 96 a a a a a 101 102 102 101 104 a a a a a 0.012077 0.017215 0.015792 0.819607 0.032030 0.10989549 0.13120476 0.12566721 -0.90532124 0.17896998 26 0.202165 95 a 104 a 0.968650 0.98419996 27 0.204249 92 92 92 92 93 94 94 a a a a a a a 101 102 103 104 101 101 102 a a a a a a a 0.312869 0.378551 0.070395 0.057523 0.092466 0.018430 0.024211 0.55934681 0.61526509 -0.26532050 0.23983997 0.30408279 0.13575764 -0.15559911 28 0.205056 91 91 91 92 93 100 100 100 a a a a a a a a 101 102 103 102 101 106 107 109 a a a a a a a a 0.321522 0.214604 0.092629 0.011355 0.100309 0.127932 0.035766 0.026722 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