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 S S C N N O O C C C C C O C C C N N C N C C N C C H H H H H H H H H H H O H 1 1 2 3 3 4 4 2 2 2 2 2 4 2 2 2 3 3 2 3 2 2 3 2 2 5 5 5 5 5 5 5 5 5 5 5 4 5 380.3175999999999 AuxInfo=1/0/N:9,10,3,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,37,7,6,13,2,1/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,25.1,26.1/rA:38nS1S1C3NNO1O1CC3C3C3C3OC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHO1H/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;s3;s3;/rC:-4.1415,-4.3667,-2.0602;5.7122,-1.2459,-1.2773;.6706,3.3957,2.3688;-1.2204,-.4083,-2.0025;1.9562,-3.0825,1.3279;-.8823,-3.5793,1.5133;1.2412,.7517,-1.3839;.0386,-1.0292,.6464;-1.446,2.2754,1.4041;-1.6274,.9839,.8705;-.1341,2.3592,1.7807;-.4119,.3625,.9499;.4909,1.1772,1.5075;1.4364,-1.0953,.0814;1.9054,-.1481,-.8584;2.2943,-2.0992,.4952;3.2506,-.2499,-1.2135;3.5888,-2.1045,.0475;4.1171,-1.1883,-.795;-2.5078,-2.2971,-1.8626;-2.9562,-3.4532,-1.3254;-1.5429,-1.4933,-1.3095;-2.3627,-3.8011,-.1699;-.9951,-1.8433,-.0868;-1.3675,-3.0832,.4902;-2.9191,-2.025,-2.7466;4.2065,-2.848,.3477;-1.6154,-.2604,-2.9182;-.3994,.1444,-1.7388;.9736,-3.2743,1.5248;2.6249,-3.8061,1.5457;-2.6453,-4.6749,.2546;3.5957,.4405,-1.8678;.0937,-1.5011,1.6356;-2.1836,3.0575,1.4999;-2.5359,.562,.4725;.2573,4.5005,2.6657;1.7275,3.1141,2.5389; 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 4364 RIJ-COSX (HFX calculated with COS-X)) on IntName 3l-f_dmso__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 714 ENuc 2667.1817432121 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 5.566e-07 Time for diagonalization 0.085 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 0.133 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 1,2,3,4,5,6,7,8,9,10 380.3175999999999 AuxInfo=1/0/N:9,10,3,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,37,7,6,13,2,1/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,21.1,22.1,23.1,25.1,26.1/rA:38nS1S1C3NNO1O1CC3C3C3C3OC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHO1H/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s20;s18;s4;s4;s5;s5;s23;s17;s8;s9;s10;s3;s3;/rC:-4.1415,-4.3667,-2.0602;5.7122,-1.2459,-1.2773;.6706,3.3957,2.3688;-1.2204,-.4083,-2.0025;1.9562,-3.0825,1.3279;-.8823,-3.5793,1.5133;1.2412,.7517,-1.3839;.0386,-1.0292,.6464;-1.446,2.2754,1.4041;-1.6274,.9839,.8705;-.1341,2.3592,1.7807;-.4119,.3625,.9499;.4909,1.1772,1.5075;1.4364,-1.0953,.0814;1.9054,-.1481,-.8584;2.2943,-2.0992,.4952;3.2506,-.2499,-1.2135;3.5888,-2.1045,.0475;4.1171,-1.1883,-.795;-2.5078,-2.2971,-1.8626;-2.9562,-3.4532,-1.3254;-1.5429,-1.4933,-1.3095;-2.3627,-3.8011,-.1699;-.9951,-1.8433,-.0868;-1.3675,-3.0832,.4902;-2.9191,-2.025,-2.7466;4.2065,-2.848,.3477;-1.6154,-.2604,-2.9182;-.3994,.1444,-1.7388;.9736,-3.2743,1.5248;2.6249,-3.8061,1.5457;-2.6453,-4.6749,.2546;3.5957,.4405,-1.8678;.0937,-1.5011,1.6356;-2.1836,3.0575,1.4999;-2.5359,.562,.4725;.2573,4.5005,2.6657;1.7275,3.1141,2.5389; Epsilon 46.8260 Refrac 1.4170 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S C N O H 2.4900 1.8500 1.8900 2.2940 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 1766 GEPOL Volume 3065.3712 GEPOL Surface-area 1478.7679 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -1965.26029399 2667.18174321 -4632.44203720 -7996.10033199 3363.65829479 -0.06385807 -3923.20228505 1957.94199107 2.00373775 101.000058918574 101.000058918574 202.000117837148 -149.417670351032 -7.093290794031 -156.510961145063 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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42.5157 42.6647 42.6938 42.8889 43.0072 43.2090 43.4680 43.5652 43.7414 43.9124 44.1273 44.5205 44.5596 44.7792 44.8960 45.1814 45.2934 45.4880 45.7411 45.9427 45.9481 46.1165 46.3324 46.5735 46.6971 46.9343 47.0578 47.3472 47.5936 47.7025 47.8846 47.9983 48.3796 48.5522 48.6235 48.8339 49.1920 49.4678 49.6341 49.7064 49.9286 49.9999 50.2038 50.3622 50.5735 50.7440 50.8410 51.0163 51.3331 51.5840 51.6526 51.8711 52.0565 52.1574 52.2742 52.4427 52.7230 53.0048 53.2738 53.4626 53.6935 53.7271 53.9790 54.1945 54.2250 54.7356 54.9177 54.9732 55.2876 55.4093 55.5686 55.7780 55.8047 56.1215 56.1806 56.6551 56.8513 57.0607 57.1504 57.2979 57.4343 57.6008 57.7642 57.9271 58.2007 58.2602 58.5058 58.8372 59.0875 59.3570 59.3855 59.7325 60.0026 60.4450 60.5856 60.7415 61.2313 61.4802 61.5607 62.0137 62.3575 62.3954 62.5471 62.6069 62.8776 63.1508 63.4832 63.7075 63.9188 63.9777 64.2554 64.7127 65.0347 65.3503 65.3793 65.5539 66.2064 66.4439 66.6530 66.8407 66.9007 67.2634 67.3041 67.5756 67.9410 68.2701 68.4198 68.5361 68.6666 68.9805 69.3605 69.4598 69.7108 69.7587 69.8370 69.9013 70.1489 70.5069 70.9028 71.1079 71.1682 71.5860 72.1499 72.2777 72.6121 72.7822 73.5340 73.8223 73.9314 74.1878 74.4783 74.6861 74.9617 75.4282 76.0624 76.5431 76.9835 77.8513 78.3379 78.4210 78.9795 80.0287 80.2338 80.6694 81.0306 81.5771 82.3230 83.0706 83.6418 84.0007 84.5939 85.3311 86.1423 86.2954 87.0218 88.5037 88.8380 89.0539 90.3612 90.7611 91.0084 91.7466 91.9743 92.8426 93.2878 93.7684 94.8137 95.2515 95.6817 96.1087 96.4225 97.3346 97.7004 97.8719 98.5338 98.7815 99.1507 99.4787 100.0106 100.2019 100.9641 101.6752 102.3210 103.3611 104.3459 104.9479 105.3404 105.9313 106.8283 106.8625 110.4420 120.8198 124.7357 127.3641 141.3570 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 S S C N N O O C C C C C O C C C N N C N C C N C C H H H H H H H H H H H O H -0.309897 -0.305017 1.323647 -0.146750 -0.217203 -0.902103 -0.987967 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H H H O H 16.3099 16.3050 4.6764 7.1467 7.2172 8.9021 8.9880 5.3367 5.8250 4.5453 5.8614 6.3576 8.7625 4.8145 5.3249 5.6672 7.5073 7.5087 5.4823 7.3289 5.5234 6.2967 7.4845 4.6268 5.3379 1.0103 0.9687 1.0692 0.9292 1.0284 1.0165 0.9795 0.9900 1.3985 1.6026 1.7592 8.7284 1.3829 16.0000 16.0000 6.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 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 8.0000 1.0000 -0.3099 -0.3050 1.3236 -0.1467 -0.2172 -0.9021 -0.9880 0.6633 0.1750 1.4547 0.1386 -0.3576 -0.7625 1.1855 0.6751 0.3328 -0.5073 -0.5087 0.5177 -0.3289 0.4766 -0.2967 -0.4845 1.3732 0.6621 -0.0103 0.0313 -0.0692 0.0708 -0.0284 -0.0165 0.0205 0.0100 -0.3985 -0.6026 -0.7592 -0.7284 -0.3829 1.6908 1.6985 2.0704 2.9548 2.9847 1.3214 1.3927 1.0042 3.3219 0.2537 3.1428 4.7043 1.0299 1.2760 1.0664 -2.3309 2.9616 2.7267 2.9333 2.6344 2.9888 0.5628 2.7856 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0.2929 -0.1394 -0.1159 -1.5569 0.4053 0.6684 -0.1239 -0.1813 0.1863 0.5236 0.1042 0.3807 -0.3241 0.1557 -0.1158 0.2963 0.2594 1.7542 0.1297 -0.1029 -1.5752 0.4633 0.1710 -0.1063 0.4199 0.2811 0.2122 -0.2044 0.1223 0.5134 -0.2081 1.0367 -0.1089 -0.2308 0.1139 -0.3312 -0.1415 0.1175 -0.3195 0.3096 -0.3089 -0.2596 -0.2130 0.1055 0.8824 1.1118 1.0106 1.1771 -0.1510 -0.1526 0.9847 0.5411 0.2004 -0.1182 1.1154 -0.1635 0.8658 0.1258 -0.2141 -0.1457 -0.1616 -0.5031 -0.4076 0.1740 0.2687 0.4533 1.1322 -0.5005 -0.1734 0.1082 0.1577 0.4382 0.1713 -0.1152 -0.1557 -0.1452 -0.1228 0.1130 0 20 0 21 1 18 2 10 2 36 2 37 3 7 3 14 3 21 3 23 3 27 3 28 4 13 4 15 4 29 4 30 5 7 5 15 5 24 5 29 6 7 6 11 6 13 6 14 6 16 6 21 6 23 6 28 7 8 7 9 7 10 7 11 7 13 7 14 7 15 7 21 7 23 7 24 7 28 7 33 7 35 8 9 8 10 8 11 8 34 8 35 9 11 9 12 9 21 9 24 9 35 10 11 10 12 10 23 10 35 10 36 10 37 11 13 11 21 11 23 11 24 11 28 11 33 11 34 11 35 11 37 12 37 13 15 13 17 13 18 13 21 13 23 13 24 13 26 13 29 13 30 13 33 14 15 14 16 14 17 14 18 14 23 14 28 15 16 15 17 15 18 15 23 15 26 15 30 15 33 16 17 16 18 16 32 17 18 17 26 18 26 18 32 19 20 19 21 19 23 19 24 19 25 20 21 20 22 20 23 20 24 20 25 20 31 21 23 21 24 21 35 22 23 22 24 22 31 23 24 23 28 23 29 23 31 23 33 23 35 24 29 24 31 27 28 29 30 29 33 SINGLET 1 0.138311 93 95 100 a a a 101 101 101 a a a 0.018573 0.010878 0.961101 0.13628422 0.10429853 0.98035755 2 0.142873 93 94 99 100 a a a a 101 101 101 101 a a a a 0.842590 0.077918 0.019999 0.018922 0.91792704 0.27913815 0.14141616 -0.13755733 3 0.150922 96 96 97 98 98 98 99 99 a a a a a a a a 102 103 103 101 102 103 102 103 a a a a a a a a 0.049369 0.042195 0.204136 0.026935 0.447500 0.132912 0.042098 0.011669 0.22219054 -0.20541402 -0.45181396 0.16412009 -0.66895448 0.36457096 0.20517726 -0.10802283 4 0.151114 96 97 97 98 99 a a a a a 102 102 103 103 103 a a a a a 0.011243 0.556993 0.159931 0.203718 0.016667 -0.10603389 -0.74631952 -0.39991344 -0.45135139 0.12910070 5 0.156252 99 100 a a 101 102 a a 0.024435 0.930626 -0.15631571 -0.96468945 6 0.157428 93 94 96 98 99 100 a a a a a a 101 101 101 101 101 102 a a a a a a 0.039537 0.012997 0.060340 0.045148 0.792619 0.028945 0.19883890 -0.11400404 -0.24564107 -0.21248150 -0.89029130 0.17013084 7 0.166269 96 97 98 99 100 100 a a a a a a 101 101 101 101 103 104 a a a a a a 0.022523 0.028677 0.286101 0.016902 0.512284 0.089254 -0.15007668 0.16934320 -0.53488454 0.13000751 -0.71573989 -0.29875415 8 0.167337 96 97 98 98 99 100 100 a a a a a a a 101 101 101 102 101 103 104 a a a a a a a 0.035608 0.046504 0.530251 0.020586 0.027909 0.238102 0.066323 0.18870208 0.21564731 -0.72818359 -0.14347653 0.16705966 0.48795664 0.25753176 9 0.169233 96 97 98 99 100 100 a a a a a a 101 101 101 102 103 104 a a a a a a 0.050817 0.101680 0.020147 0.013140 0.104905 0.659402 0.22542560 -0.31887247 -0.14193942 0.11462822 0.32388998 -0.81203547 10 0.169722 96 97 98 100 a a a a 101 101 101 104 a a a a 0.031326 0.796244 0.068688 0.080555 -0.17699100 -0.89232482 -0.26208403 0.28382161 11 0.173107 96 98 99 99 100 100 a a a a a a 101 102 101 102 103 104 a a a a a a 0.467557 0.011440 0.032790 0.317287 0.062717 0.044724 -0.68378153 -0.10695938 0.18108054 -0.56328225 0.25043375 -0.21148062 12 0.178852 88 90 94 95 96 96 99 99 100 a a a a a a a a a 102 103 104 101 101 102 102 104 105 a a a a a a a a a 0.013556 0.010478 0.022177 0.019300 0.025595 0.033363 0.103485 0.030362 0.660499 -0.11643014 0.10236293 -0.14891971 -0.13892430 -0.15998459 -0.18265495 0.32169042 0.17424619 0.81271062 13 0.179478 95 96 96 99 99 99 100 100 a a a a a a a a 101 101 102 101 102 103 103 105 a a a a a a a a 0.015538 0.166397 0.070399 0.024277 0.371102 0.096344 0.023839 0.146928 -0.12464960 -0.40791835 -0.26532825 0.15581141 0.60918179 0.31039256 0.15439741 -0.38331186 14 0.180732 95 96 98 99 99 99 a a a a a a 105 101 103 102 103 104 a a a a a a 0.012729 0.017214 0.016960 0.050066 0.607264 0.208094 0.11282098 -0.13120247 -0.13023061 0.22375516 -0.77927118 -0.45617285 15 0.181460 94 95 96 100 a a a a 101 101 102 101 a a a a 0.047093 0.891681 0.013561 0.011776 0.21700809 -0.94428884 0.11645072 0.10851535 16 0.184275 96 96 97 98 98 98 99 99 99 100 a a a a a a a a a a 101 102 102 102 103 104 102 103 104 105 a a a a a a a a a a 0.014210 0.456297 0.012698 0.077745 0.018243 0.010769 0.015975 0.108161 0.181492 0.033010 0.11920430 -0.67549766 0.11268409 -0.27882714 -0.13506494 -0.10377381 -0.12639077 -0.32887854 0.42601928 -0.18168700 17 0.184663 94 96 97 97 98 98 99 99 99 100 a a a a a a a a a a 101 102 102 105 102 104 102 103 104 105 a a a a a a a a a a 0.016831 0.226701 0.018108 0.017492 0.059679 0.022024 0.011600 0.068834 0.444430 0.021469 0.12973268 -0.47613165 0.13456448 0.13225758 -0.24429290 0.14840610 -0.10770442 0.26236149 -0.66665583 0.14652135 18 0.187401 93 94 95 96 96 97 97 98 98 98 99 99 a a a a a a a a a a a a 101 101 101 101 103 103 104 103 104 105 104 105 a a a a a a a a a a a a 0.019066 0.269155 0.014317 0.013767 0.013622 0.012800 0.119915 0.026444 0.274354 0.074277 0.012451 0.077263 -0.13807828 0.51880137 0.11965546 -0.11733375 -0.11671508 0.11313861 0.34628794 -0.16261621 -0.52378794 0.27253891 -0.11158209 -0.27796293 19 0.187508 93 94 95 96 96 97 98 98 98 99 99 a a a a a a a a a a a 101 101 101 101 103 104 103 104 105 104 105 a a a a a a a a a a a 0.038709 0.546540 0.033527 0.019823 0.011229 0.046913 0.013681 0.136159 0.032890 0.017558 0.029441 -0.19674499 0.73928365 0.18310460 -0.14079493 0.10596769 -0.21659350 0.11696725 0.36899756 -0.18135520 0.13250651 0.17158456 20 0.189017 92 96 96 97 97 97 98 98 98 99 99 100 a a a a a a a a a a a a 104 103 104 103 104 105 103 104 105 104 105 106 a a a a a a a a a a a a 0.011558 0.042512 0.026772 0.014112 0.300817 0.148147 0.041389 0.151804 0.021087 0.012031 0.144264 0.028569 -0.10750843 -0.20618399 -0.16362233 -0.11879499 -0.54846793 -0.38489887 -0.20344223 -0.38962054 -0.14521196 -0.10968724 0.37982143 0.16902453 21 0.189716 96 97 97 98 99 100 a a a a a a 103 104 105 104 107 106 a a a a a a 0.010166 0.013825 0.014186 0.026332 0.028822 0.851689 -0.10082485 0.11758094 0.11910327 0.16227051 -0.16977128 0.92287009 22 0.190526 96 96 97 97 97 98 98 98 99 100 a a a a a a a a a a 103 104 103 104 105 102 103 104 105 106 a a a a a a a a a a 0.410243 0.069066 0.071559 0.040625 0.048275 0.021685 0.086390 0.072415 0.091895 0.035072 -0.64050212 -0.26280493 0.26750492 0.20155591 0.21971664 -0.14725735 -0.29392239 0.26909962 0.30314211 -0.18727539 23 0.191964 95 96 97 97 98 98 98 99 a a a a a a a a 104 103 102 104 103 104 105 105 a a a a a a a a 0.058511 0.085582 0.014751 0.097649 0.060371 0.023780 0.130595 0.464939 -0.24189057 0.29254402 -0.12145465 0.31248830 0.24570520 -0.15420774 0.36137919 0.68186466 24 0.193412 96 96 96 97 97 98 98 99 a a a a a a a a 102 103 104 102 103 102 103 105 a a a a a a a a 0.048800 0.080239 0.305609 0.059183 0.037958 0.146130 0.258002 0.015501 0.22090610 0.28326474 0.55281881 0.24327642 0.19482877 -0.38226981 -0.50793895 0.12450469 25 0.193803 97 97 97 97 98 98 a a a a a a 102 103 104 105 102 103 a a a a a a 0.275947 0.466659 0.030419 0.014982 0.110335 0.061789 -0.52530685 0.68312434 -0.17441179 -0.12240051 -0.33216663 0.24857459 26 0.194587 96 96 96 96 97 98 98 98 a a a a a a a a 102 103 104 105 102 102 103 105 a a a a a a a a 0.049807 0.253230 0.473716 0.034988 0.030203 0.058258 0.032137 0.013673 -0.22317510 -0.50321993 0.68827030 -0.18705052 -0.17379093 0.24136686 0.17926902 0.11693040 27 0.196836 94 95 a a 103 102 a a 0.084584 0.822598 0.29083325 0.90697204 28 0.198137 96 98 99 100 a a a a 106 106 106 107 a a a a 0.024135 0.022017 0.224138 0.675346 -0.15535462 -0.14837963 -0.47343242 0.82179436 29 0.201263 91 94 95 95 96 97 97 98 98 99 a a a a a a a a a a 105 102 103 104 105 104 105 104 105 105 a a a a a a a a a a 0.010431 0.017852 0.035560 0.029655 0.582856 0.032306 0.038406 0.032330 0.121380 0.040466 0.10213302 0.13361106 0.18857467 0.17220553 -0.76344995 0.17973786 0.19597495 -0.17980486 -0.34839571 0.20116269 30 0.201630 93 94 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