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 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 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 5 376.32889999999986 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:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1,26.1/rA:40nS1S1ONNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;s3;/rC:-4.2098,-4.0882,-2.1252;5.7766,-1.5113,-1.3193;-1.2059,4.1278,2.5832;-1.1408,-.2464,-1.878;1.9698,-3.2009,1.3121;-.879,-3.6316,1.4393;1.409,.6894,-1.3653;.1363,-1.0604,.695;-1.909,2.0396,1.6153;-1.5622,.7847,1.1338;-.9278,2.8882,2.1083;-.2437,.3502,1.1255;.3961,2.4637,2.1248;.7237,1.2105,1.6396;1.5202,-1.1751,.0984;2.0255,-.2456,-.8437;2.3408,-2.2211,.4855;3.3634,-.4065,-1.2122;3.6304,-2.2836,.0251;4.1909,-1.386,-.8145;-2.4859,-2.1017,-1.8429;-2.9732,-3.2662,-1.3633;-1.4836,-1.3696,-1.2566;-2.3762,-3.7026,-.2412;-.9257,-1.8089,-.0684;-1.3455,-3.0608,.4458;-2.8985,-1.7611,-2.7025;4.2155,-3.0568,.3144;-1.5365,-.0348,-2.7808;-.2717,.2314,-1.6155;.9784,-3.3676,1.4892;2.6061,-3.9619,1.4966;-2.6903,-4.5855,.1402;3.7302,.2717,-1.8672;.1914,-1.6039,1.6438;-2.9476,2.3575,1.6064;-2.3489,.1364,.766;1.1634,3.1216,2.5176;1.7624,.8988,1.663;-2.1552,4.288,2.5144; 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 4458 RIJ-COSX (HFX calculated with COS-X)) on IntName 3d-f_dmso__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 732 ENuc 2658.2410439178 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 4.419e-07 Time for diagonalization 0.064 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.111 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 0 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:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,23.1,24.1,25.1,26.1/rA:40nS1S1ONNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/rB:;;;;;;;;s9;s3s9;s8s10;s11;s12s13;s8;s7s15;s5s15;s16;s17;s2s18s19;;s1s21;s4s21;s22;s8s23;s6s24s25;s21;s19;s4;s4;s5;s5;s24;s18;s8;s9;s10;s13;s14;s3;/rC:-4.2098,-4.0882,-2.1252;5.7766,-1.5113,-1.3193;-1.2059,4.1278,2.5832;-1.1408,-.2464,-1.878;1.9698,-3.2009,1.3121;-.879,-3.6316,1.4393;1.409,.6894,-1.3653;.1363,-1.0604,.695;-1.909,2.0396,1.6153;-1.5622,.7847,1.1338;-.9278,2.8882,2.1083;-.2437,.3502,1.1255;.3961,2.4637,2.1248;.7237,1.2105,1.6396;1.5202,-1.1751,.0984;2.0255,-.2456,-.8437;2.3408,-2.2211,.4855;3.3634,-.4065,-1.2122;3.6304,-2.2836,.0251;4.1909,-1.386,-.8145;-2.4859,-2.1017,-1.8429;-2.9732,-3.2662,-1.3633;-1.4836,-1.3696,-1.2566;-2.3762,-3.7026,-.2412;-.9257,-1.8089,-.0684;-1.3455,-3.0608,.4458;-2.8985,-1.7611,-2.7025;4.2155,-3.0568,.3144;-1.5365,-.0348,-2.7808;-.2717,.2314,-1.6155;.9784,-3.3676,1.4892;2.6061,-3.9619,1.4966;-2.6903,-4.5855,.1402;3.7302,.2717,-1.8672;.1914,-1.6039,1.6438;-2.9476,2.3575,1.6064;-2.3489,.1364,.766;1.1634,3.1216,2.5176;1.7624,.8988,1.663;-2.1552,4.288,2.5144; 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 1845 GEPOL Volume 3031.4242 GEPOL Surface-area 1472.6328 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1929.39649644 2658.24104392 -4587.63754036 -7929.33004582 3341.69250546 -0.06231014 -3851.63149685 1922.23500041 2.00372561 101.000170470038 101.000170470038 202.000340940076 -147.660384005863 -7.081778335690 -154.742162341553 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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35.9417 36.1077 36.2135 36.4186 36.7881 36.9016 37.0631 37.2932 37.4195 37.6979 37.9186 37.9865 38.2587 38.3700 38.4529 38.8432 39.0045 39.1421 39.3109 39.4002 39.5466 39.9962 40.1738 40.2791 40.5066 40.6618 40.8975 41.0246 41.2994 41.4644 41.6998 41.8528 42.0875 42.1915 42.4159 42.5370 42.5923 42.7744 42.8717 42.9524 43.2985 43.4692 43.6481 43.7920 43.8952 44.0346 44.0648 44.2703 44.3982 44.6317 44.8996 44.9398 45.0207 45.2947 45.5227 45.6229 45.9607 46.1755 46.3583 46.5651 46.7192 46.8420 47.0535 47.2478 47.3096 47.5205 47.7057 47.9959 48.1596 48.2342 48.4801 48.5703 48.6254 49.0357 49.1422 49.3014 49.3985 49.5584 49.8961 50.1918 50.3587 50.4823 50.7696 50.8944 50.9574 51.3020 51.3300 51.6345 51.9304 52.0157 52.3841 52.5020 52.6029 52.6653 52.9110 53.0999 53.2806 53.5470 53.5694 53.8708 54.0528 54.1949 54.3876 54.5226 54.6953 54.9702 55.1798 55.3214 55.4863 55.6522 55.9041 55.9379 56.0689 56.3533 56.5913 56.8034 56.9453 57.1107 57.3100 57.3551 57.5826 57.8065 57.9061 57.9308 58.2453 58.5217 58.8109 58.8698 59.1298 59.4735 59.5197 59.7606 60.1375 60.3026 60.4819 60.9384 60.9919 61.1677 61.2621 61.5585 61.7750 62.0461 62.2413 62.3328 62.6514 62.7673 63.0708 63.2409 63.3440 63.5051 63.6568 63.7550 64.2260 64.3706 64.6091 65.1481 65.2607 65.6963 66.0170 66.1259 66.4799 66.6885 66.8391 66.9500 67.2337 67.4732 67.6472 67.8676 68.2931 68.4496 68.7455 68.8800 69.1219 69.2772 69.4162 69.6466 69.7127 69.9067 70.0349 70.1127 70.2932 70.5977 71.0210 71.1376 71.7249 72.0611 72.4542 72.7880 72.8672 72.9884 73.7628 73.9094 73.9479 74.3745 74.5516 74.8984 75.3214 75.6224 76.2833 76.6988 77.1291 77.4924 78.3744 78.4669 79.0199 79.2342 79.6098 80.4817 80.7282 81.3037 81.5362 81.7466 82.5225 82.9242 83.1066 84.3607 85.1307 86.1648 86.4300 86.7684 87.6403 88.5569 88.9936 89.6807 90.6908 90.8477 91.2991 92.5021 92.8510 92.9464 94.3484 95.2854 95.7874 95.9042 96.1591 96.3350 97.0802 98.1159 98.2770 99.1109 99.4037 99.6783 100.0258 100.7486 100.9539 102.7838 104.3178 105.2852 105.7709 106.7421 107.8673 109.7737 111.1341 122.9482 128.5796 130.1620 137.0896 -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 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 -0.317865 -0.315718 -0.750590 -0.128445 -0.190551 -0.919039 -0.991564 1.212411 -0.438834 0.921793 0.115096 1.403318 -0.144057 1.612766 1.375410 0.344040 0.551624 -0.429373 -0.504891 0.461366 -0.335913 0.451800 -0.450098 -0.493521 1.080734 0.813998 -0.010421 0.025949 -0.055666 0.049304 -0.035779 -0.021557 0.023555 0.000548 -0.533914 -0.867640 -0.959999 -0.750375 -1.031878 0.233976 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 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 0.464396 0.464977 0.229424 0.372798 0.369868 0.094508 0.113188 -0.086049 0.047888 0.041592 -0.282502 -0.146221 0.044560 0.043125 -0.045623 -0.332821 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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 1.6937 0.1357 1.7317 0.4333 0.2509 0.1245 -0.4239 0.9725 0.1538 1.1248 -0.3427 1.1553 0.9153 0.1553 -0.4686 1.1176 0.1220 0.9880 1.1196 -0.1448 0.1075 1.1488 0.1621 0.2900 -0.1121 -0.1033 1.2744 -0.1591 0.2597 -0.2669 0.1873 0.3529 -1.3635 -0.2016 2.3057 0.3765 -1.4556 1.4611 -0.4853 -0.5072 0.1286 0.1068 -0.3447 0.7903 -0.1583 0.5243 -0.4063 -0.9250 -0.5590 1.6696 1.5323 -1.9367 -0.1782 0.3228 0.1367 -0.5137 0.9940 0.2131 0.2024 0.1206 -0.5772 0.9861 -0.2869 -1.6660 0.1164 0.1159 -0.3535 0.4576 -0.2502 0.2648 -1.6973 0.1002 -0.3206 1.3863 1.6402 -1.0725 -0.1909 0.1297 0.4256 -0.2069 1.1573 -0.3249 -0.1737 -1.4929 1.7779 -0.1562 -0.1281 0.1375 -0.3171 -0.1111 0.4900 1.2478 1.5367 1.4196 -0.1485 0.4175 -0.2153 0.1314 0.1605 -0.5934 1.2969 0.1018 -0.1434 0.2058 -0.2118 -0.3676 -0.4396 -2.3679 0.2947 -1.5142 0.4854 0.1875 0.1030 -0.2924 0.6712 0.1807 0.2062 -0.2405 0.1002 0.3485 -0.1890 -0.5082 0.7782 -0.2230 0.3630 -0.2936 -0.1100 0.7364 -0.1279 0.1561 -0.2946 0.2144 0.3479 -0.3037 -0.2211 -0.2429 -0.3513 0.1018 0.9347 1.1246 1.0263 1.1720 -0.1295 -0.1326 0.9910 0.5623 0.1492 1.1326 -0.1112 0.8920 -0.2026 -0.1376 -0.1438 -0.3012 -0.7958 0.4984 0.4020 0.3769 1.1257 -0.5436 -0.1588 0.1625 0.1477 0.4659 0.1307 -0.1446 -0.1523 -0.1315 -0.1352 -0.1172 0.1380 0 21 0 22 1 19 2 8 2 9 2 10 2 12 2 39 3 11 3 22 3 24 3 28 3 29 4 7 4 14 4 16 4 24 4 30 4 31 5 7 5 16 5 25 5 30 6 7 6 11 6 14 6 15 6 17 6 22 6 24 6 29 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 17 7 21 7 22 7 24 7 25 7 29 7 34 7 36 7 38 8 9 8 10 8 11 8 12 8 22 8 25 8 35 8 36 8 37 8 38 8 39 9 10 9 11 9 12 9 13 9 14 9 15 9 22 9 24 9 25 9 35 9 36 9 37 9 38 10 11 10 12 10 13 10 22 10 25 10 35 10 36 10 37 10 38 10 39 11 12 11 13 11 14 11 15 11 22 11 24 11 29 11 34 11 36 11 38 12 13 12 14 12 15 12 16 12 25 12 36 12 37 12 38 13 14 13 16 13 24 13 25 13 36 13 37 13 38 14 15 14 16 14 18 14 19 14 20 14 22 14 24 14 25 14 27 14 30 14 31 14 34 14 38 15 16 15 17 15 19 15 24 15 29 15 33 15 38 16 17 16 18 16 19 16 22 16 24 16 27 16 31 16 34 16 38 17 18 17 19 17 33 18 19 18 27 19 27 19 33 20 21 20 22 20 24 20 26 21 22 21 23 21 25 21 26 21 32 22 24 22 25 22 36 23 24 23 25 23 32 24 25 24 29 24 30 24 32 24 34 24 36 25 30 25 32 25 36 28 29 30 31 30 34 SINGLET 1 0.152058 96 96 96 97 99 100 a a a a a a 101 102 103 101 101 101 a a a a a a 0.078725 0.349692 0.019309 0.485103 0.018491 0.022655 -0.28057935 -0.59134743 0.13895804 0.69649352 -0.13598239 0.15051598 2 0.152260 96 97 97 97 98 a a a a a 101 101 102 103 101 a a a a a 0.481475 0.066685 0.392825 0.018470 0.012871 0.69388408 0.25823379 -0.62675740 0.13590388 -0.11345100 3 0.153879 97 100 a a 101 101 a a 0.013172 0.938911 -0.11476960 0.96897442 4 0.164822 99 100 100 a a a 101 102 103 a a a 0.066035 0.571215 0.318777 -0.25697197 -0.75578742 -0.56460337 5 0.167516 100 100 a a 102 103 a a 0.339634 0.614064 -0.58278135 0.78362207 6 0.167707 99 100 100 a a a 101 102 103 a a a 0.882793 0.053339 0.011795 0.93957047 -0.23095268 -0.10860522 7 0.173664 99 99 100 a a a 102 103 104 a a a 0.691887 0.249316 0.015532 0.83179768 0.49931517 0.12462758 8 0.177055 89 90 99 99 100 a a a a a 101 102 102 103 104 a a a a a 0.012754 0.011161 0.035607 0.245831 0.597343 -0.11293418 0.10564549 0.18869846 -0.49581339 0.77287988 9 0.177767 99 99 100 a a a 102 103 104 a a a 0.223913 0.438243 0.283739 0.47319433 -0.66199922 -0.53267137 10 0.180291 96 98 a a 101 101 a a 0.013838 0.905331 -0.11763604 -0.95148864 11 0.182895 93 94 98 99 99 100 a a a a a a 108 108 103 104 105 105 a a a a a a 0.017766 0.012953 0.058486 0.412908 0.044183 0.339094 0.13328871 0.11381275 0.24183799 -0.64257886 0.21019803 -0.58231785 12 0.184391 96 98 98 99 100 a a a a a 103 102 103 104 105 a a a a a 0.011339 0.049636 0.043639 0.350646 0.457949 0.10648257 0.22279061 0.20889968 0.59215396 -0.67671940 13 0.184752 98 98 99 99 100 100 a a a a a a 102 103 102 104 105 106 a a a a a a 0.482270 0.238006 0.012114 0.023313 0.082369 0.064751 0.69445672 0.48785877 -0.11006414 -0.15268462 0.28699987 -0.25446275 14 0.186024 98 98 98 100 100 a a a a a 102 103 107 106 109 a a a a a 0.028516 0.035720 0.020908 0.832335 0.013375 0.16886721 0.18899620 0.14459557 0.91232390 -0.11564946 15 0.187865 93 96 96 96 97 97 98 98 99 a a a a a a a a a 108 102 103 104 103 104 102 103 105 a a a a a a a a a 0.010649 0.020187 0.122544 0.023115 0.046900 0.022902 0.226919 0.186532 0.230870 0.10319389 0.14208158 0.35006311 0.15203674 -0.21656306 -0.15133281 0.47636010 -0.43189326 0.48048890 16 0.188458 95 95 96 98 98 98 99 99 100 a a a a a a a a a 101 103 103 102 103 104 104 105 105 a a a a a a a a a 0.010421 0.016818 0.080017 0.102217 0.309844 0.042381 0.033192 0.232833 0.067451 0.10208329 -0.12968272 -0.28287271 0.31971323 -0.55663647 -0.20586752 -0.18218664 -0.48252750 -0.25971337 17 0.189344 96 96 96 97 97 97 98 98 99 99 a a a a a a a a a a 103 104 105 102 103 104 103 104 103 105 a a a a a a a a a a 0.012431 0.117399 0.026671 0.056928 0.564105 0.042972 0.023567 0.034075 0.011200 0.057885 -0.11149559 -0.34263586 -0.16331230 0.23859647 0.75106928 -0.20729792 -0.15351570 0.18459314 0.10582952 0.24059328 18 0.190584 96 96 97 97 97 98 99 99 a a a a a a a a 102 103 103 104 105 104 104 105 a a a a a a a a 0.038884 0.441936 0.028371 0.162663 0.029969 0.022573 0.051829 0.149141 0.19719141 0.66478251 0.16843795 -0.40331542 -0.17311640 -0.15024451 -0.22765951 -0.38618729 19 0.194160 96 96 96 97 97 97 97 98 99 100 a a a a a a a a a a 101 102 103 101 102 103 104 104 106 107 a a a a a a a a a a 0.120446 0.120212 0.011663 0.274285 0.337500 0.018433 0.012136 0.019999 0.013006 0.021575 0.34705314 0.34671602 -0.10799388 0.52372221 0.58094753 -0.13576837 0.11016547 -0.14141958 0.11404172 0.14688367 20 0.194384 96 97 98 98 98 99 99 100 100 a a a a a a a a a 101 102 104 106 109 106 107 107 109 a a a a a a a a a 0.018467 0.031903 0.044631 0.079207 0.012220 0.206549 0.014141 0.464341 0.042346 0.13589405 0.17861461 0.21126039 -0.28143735 0.11054555 -0.45447710 -0.11891696 -0.68142593 0.20578188 21 0.194897 96 96 96 97 97 a a a a a 101 102 103 101 102 a a a a a 0.257340 0.424476 0.014990 0.120131 0.138094 -0.50728721 0.65151847 -0.12243469 0.34659850 -0.37161053 22 0.195114 95 98 98 98 99 99 99 100 a a a a a a a a 103 104 105 106 104 105 106 108 a a a a a a a a 0.045329 0.358795 0.017757 0.019065 0.020949 0.012709 0.028837 0.410532 -0.21290585 -0.59899469 -0.13325535 -0.13807467 0.14473794 0.11273328 -0.16981534 0.64072768 23 0.195474 95 98 98 99 100 100 a a a a a a 103 104 105 105 107 108 a a a a a a 0.019789 0.230930 0.037348 0.060347 0.116260 0.418811 0.14067182 0.48055179 0.19325750 -0.24565703 0.34096923 0.64715594 24 0.195849 93 94 95 95 98 a a a a a 102 102 101 102 102 a a a a a 0.032748 0.044996 0.798649 0.010542 0.015528 -0.18096375 0.21212188 -0.89367164 0.10267502 0.12461171 25 0.197465 98 98 98 99 99 99 100 100 100 a a 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