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 C 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 4 4 2 2 2 2 2 2 2 2 2 2 3 3 2 3 2 2 3 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1,26.1/rA:42nS1S1CNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHHH/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;s3;s3;/rC:-4.2099,-4.097,-2.1243;5.7778,-1.5251,-1.3408;-1.248,4.2581,2.6276;-1.1323,-.262,-1.8831;1.9769,-3.2234,1.2938;-.8749,-3.6444,1.4371;1.4129,.6819,-1.36;.1443,-1.0769,.6907;-1.8719,2.0408,1.6084;-1.5428,.7804,1.1236;-.9016,2.8934,2.1197;-.2295,.3328,1.1277;.4146,2.4318,2.1415;.7433,1.1782,1.6578;1.5265,-1.1918,.0908;2.0302,-.257,-.8467;2.3466,-2.2407,.4702;3.3667,-.4174,-1.2201;3.6345,-2.3026,.0051;4.1938,-1.4007,-.8307;-2.4817,-2.114,-1.8448;-2.9711,-3.277,-1.3639;-1.4776,-1.3833,-1.2598;-2.3742,-3.7138,-.2419;-.9205,-1.8225,-.0713;-1.3418,-3.0735,.4439;-2.8944,-1.7729,-2.7041;4.2197,-3.0779,.2885;-1.5293,-.0492,-2.785;-.2651,.2179,-1.6188;.9861,-3.3879,1.4756;2.6122,-3.9865,1.4728;-2.6897,-4.5958,.1403;3.7328,.2643,-1.8718;.2002,-1.6202,1.6398;-2.9083,2.3636,1.586;-2.3315,.1413,.744;1.1968,3.0688,2.5441;1.7778,.8526,1.6906;-2.3248,4.4324,2.5898;-.9181,4.3935,3.6617;-.7604,5.037,2.0333; 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 3e-f_dmso__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 750 ENuc 2653.2260814052 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 4.208e-07 Time for diagonalization 0.079 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.050 sec Total time needed 0.132 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 1,2,3,4,5,6,7,8,9,10 372.34019999999987 AuxInfo=1/0/N:3,9,13,10,14,11,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)(25,26)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,23.1,24.1,25.1,26.1/rA:42nS1S1CNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHHH/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;s3;s3;/rC:-4.2099,-4.097,-2.1243;5.7778,-1.5251,-1.3408;-1.248,4.2581,2.6276;-1.1323,-.262,-1.8831;1.9769,-3.2234,1.2938;-.8749,-3.6444,1.4371;1.4129,.6819,-1.36;.1443,-1.0769,.6907;-1.8719,2.0408,1.6084;-1.5428,.7804,1.1236;-.9016,2.8934,2.1197;-.2295,.3328,1.1277;.4146,2.4318,2.1415;.7433,1.1782,1.6578;1.5265,-1.1918,.0908;2.0302,-.257,-.8467;2.3466,-2.2407,.4702;3.3667,-.4174,-1.2201;3.6345,-2.3026,.0051;4.1938,-1.4007,-.8307;-2.4817,-2.114,-1.8448;-2.9711,-3.277,-1.3639;-1.4776,-1.3833,-1.2598;-2.3742,-3.7138,-.2419;-.9205,-1.8225,-.0713;-1.3418,-3.0735,.4439;-2.8944,-1.7729,-2.7041;4.2197,-3.0779,.2885;-1.5293,-.0492,-2.785;-.2651,.2179,-1.6188;.9861,-3.3879,1.4756;2.6122,-3.9865,1.4728;-2.6897,-4.5958,.1403;3.7328,.2643,-1.8718;.2002,-1.6202,1.6398;-2.9083,2.3636,1.586;-2.3315,.1413,.744;1.1968,3.0688,2.5441;1.7778,.8526,1.6906;-2.3248,4.4324,2.5898;-.9181,4.3935,3.6617;-.7604,5.037,2.0333; 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 2035 GEPOL Volume 2959.2426 GEPOL Surface-area 1458.2642 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1893.50133911 2653.22608141 -4546.72742052 -7868.33535277 3321.60793226 -0.05892281 -3779.96172998 1886.46039087 2.00373236 101.000186277215 101.000186277215 202.000372554431 -145.874031145064 -7.059632302081 -152.933663447145 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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29.5839 29.7278 29.7903 29.8506 30.0176 30.2297 30.4456 30.5550 30.5911 30.6519 30.8348 30.8969 30.9658 31.0799 31.4313 31.6482 31.7874 31.7931 32.0854 32.2450 32.4351 32.5636 32.7774 33.0622 33.1307 33.5434 33.7833 34.1004 34.2522 34.3614 34.7425 34.8130 34.9305 35.0605 35.2283 35.3980 35.4836 35.5980 35.9704 36.0206 36.3588 36.4608 36.7049 36.9306 36.9899 37.1459 37.4921 37.5919 37.8331 37.9576 38.2391 38.2635 38.5761 38.7264 38.8946 39.2002 39.3431 39.4777 39.6986 39.8601 40.1713 40.2869 40.3911 40.6220 40.9829 41.0783 41.1663 41.4084 41.6260 41.7316 41.9436 42.1566 42.2104 42.4367 42.5453 42.7433 42.8476 42.9735 43.0580 43.4999 43.6142 43.7004 43.7348 43.7728 43.9316 44.1444 44.4927 44.5567 44.6680 44.7345 44.8762 45.0710 45.3653 45.5206 45.6333 45.6914 45.8278 46.0118 46.1495 46.4690 46.7150 46.8190 46.9307 47.2198 47.4302 47.4636 47.5563 47.8336 48.0240 48.2246 48.3521 48.5993 48.7034 48.8744 48.9534 49.1968 49.3006 49.6618 49.7823 49.9699 50.1602 50.3426 50.4664 50.5850 50.7927 51.0279 51.2718 51.3027 51.4768 51.9150 52.0625 52.4083 52.5392 52.6357 52.8158 52.8609 53.1023 53.3690 53.5570 53.6945 53.7743 54.0092 54.2446 54.3123 54.5277 54.5864 55.0046 55.2202 55.3843 55.5164 55.6972 55.8048 55.8189 55.8901 56.1167 56.1799 56.5479 56.7749 56.9680 57.1022 57.2296 57.2704 57.4327 57.5944 57.8470 57.9171 58.1651 58.3440 58.4962 58.8056 59.0017 59.1820 59.4047 59.5561 59.6630 59.8154 60.0773 60.2317 60.5183 60.7097 60.9048 61.2331 61.3866 61.5744 61.7874 61.9641 62.1168 62.3943 62.5643 62.9265 62.9496 63.3076 63.4101 63.4785 63.7242 63.7883 64.1387 64.3365 64.6387 65.1274 65.2384 65.4812 65.7700 65.8468 66.1105 66.5016 66.7007 66.9307 66.9867 67.2969 67.4679 67.6666 67.7041 68.0540 68.3418 68.4963 68.8047 68.9615 69.1302 69.3125 69.5573 69.6255 69.7857 69.9363 69.9927 70.1191 70.2393 70.6399 70.8946 71.1208 71.2586 71.8008 71.9806 72.4188 72.6263 72.8911 73.0813 73.3174 73.8194 74.0154 74.2537 74.3458 74.6509 74.9953 75.3103 75.4723 75.9851 77.0523 77.4842 77.8518 78.1130 78.7156 79.0621 79.1087 80.0084 80.6572 80.9421 81.2920 81.8172 82.7248 82.7971 83.3028 84.3277 84.6732 85.4555 86.2389 86.5765 87.2597 88.3039 88.8285 89.1778 90.7294 90.9809 91.5102 93.5687 94.5173 95.3231 95.3750 95.9644 96.0560 96.3195 97.1636 98.2144 98.3837 99.4930 99.7100 100.1812 100.8556 101.3558 103.0503 104.3763 105.2992 106.0428 106.9358 109.4322 109.7934 125.4785 128.8199 129.4681 138.7612 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 S S C 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 -0.317751 -0.315585 0.733358 -0.139200 -0.192881 -0.917592 -0.992075 1.189183 -0.495909 0.777604 0.110723 1.113125 -0.022966 1.156201 1.405775 0.354198 0.554311 -0.427590 -0.505146 0.460827 -0.345236 0.457155 -0.336517 -0.493649 1.055649 0.777415 -0.009408 0.026004 -0.054927 0.045486 -0.040283 -0.022078 0.023529 0.000765 -0.503967 -0.924430 -1.008487 -0.911378 -1.050037 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5.2226 1.0094 0.9740 1.0549 0.9545 1.0403 1.0221 0.9765 0.9992 1.5040 1.9244 2.0085 1.9114 2.0500 1.3146 0.9588 0.9408 16.0000 16.0000 6.0000 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 -0.3178 -0.3156 0.7334 -0.1392 -0.1929 -0.9176 -0.9921 1.1892 -0.4959 0.7776 0.1107 1.1131 -0.0230 1.1562 1.4058 0.3542 0.5543 -0.4276 -0.5051 0.4608 -0.3452 0.4572 -0.3365 -0.4936 1.0556 0.7774 -0.0094 0.0260 -0.0549 0.0455 -0.0403 -0.0221 0.0235 0.0008 -0.5040 -0.9244 -1.0085 -0.9114 -1.0500 -0.3146 0.0412 0.0592 1.6813 1.6843 3.1262 2.9546 3.0445 1.3017 1.4155 0.0718 3.4940 -1.1394 5.4319 5.4599 1.5681 -2.8745 1.1456 2.0457 -2.3226 2.7153 2.7723 3.0497 2.6498 3.0429 0.6916 2.8048 2.5051 -0.5461 0.8416 0.8279 0.8551 0.8370 0.9756 0.8316 0.8575 0.8607 0.6420 -0.0136 -0.4588 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-0.8323 -0.5137 2.8091 1.9265 -1.7217 -0.8205 0.2875 0.3776 0.1524 -1.1124 1.2467 0.1303 0.1793 0.1640 -0.6486 0.7327 0.2189 -1.5585 0.1244 0.1057 -0.5340 0.4949 -0.1412 0.3044 -2.6577 0.1227 1.4056 0.7075 -1.2898 0.1256 -0.1103 0.7409 -0.3149 0.5853 -0.3671 0.5441 0.1552 0.1837 -1.2271 0.7311 -0.1421 0.1645 -0.2577 -0.1452 0.4695 1.7363 1.9274 3.0303 0.4334 -0.3353 -0.1629 0.1782 0.1885 -0.6586 1.0617 -0.1045 0.1609 -0.2275 -0.1080 -0.2421 0.1375 -2.7310 0.2736 -1.5203 0.5001 0.1890 0.1041 -0.2670 0.6376 0.1759 0.2163 -0.2509 0.1049 0.1002 0.3312 -0.2084 -0.4416 0.7932 -0.2225 0.3595 -0.2805 -0.1123 0.6952 -0.1403 0.1429 -0.2939 0.2014 0.3949 -0.3149 -0.2249 -0.2364 -0.3646 0.1002 0.9300 1.1256 1.0299 1.1731 -0.1266 -0.1316 0.9882 0.5852 0.1442 1.1326 -0.1253 0.8875 -0.1957 -0.1375 -0.1432 -0.2097 -0.7942 0.3419 0.3936 0.3752 1.1242 -0.4707 -0.1486 0.1598 0.1445 0.3949 0.1425 -0.1348 -0.1467 -0.1356 -0.1181 0.1410 -0.1056 0 21 0 22 1 19 2 9 2 10 2 12 2 13 2 39 2 40 2 41 3 9 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 15 6 17 6 22 6 24 6 29 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 13 8 22 8 25 8 35 8 36 8 37 8 38 8 39 9 10 9 11 9 12 9 13 9 15 9 20 9 22 9 24 9 25 9 35 9 36 9 39 10 11 10 12 10 13 10 14 10 22 10 35 10 36 10 37 10 38 10 39 10 40 10 41 11 12 11 13 11 14 11 22 11 24 11 29 11 34 11 36 11 38 12 13 12 15 12 16 12 24 12 25 12 36 12 37 12 38 12 41 13 24 13 25 13 34 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 33 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 28 29 30 31 30 34 40 41 SINGLET 1 0.152063 96 96 97 97 98 98 99 100 a a a a a a a a 101 102 102 103 101 102 101 101 a a a a a a a a 0.057434 0.046585 0.300336 0.014972 0.497838 0.015111 0.031196 0.011987 0.23965485 0.21583649 -0.54802887 0.12236106 0.70557637 0.12292504 0.17662421 0.10948677 2 0.152239 96 96 97 97 98 98 99 a a a a a a a 101 102 101 102 102 103 102 a a a a a a a 0.047363 0.017636 0.512328 0.056845 0.312844 0.015707 0.013972 -0.21763042 -0.13280210 0.71577093 -0.23842224 -0.55932450 0.12532773 -0.11820205 3 0.153931 100 a 101 a 0.951305 0.97534856 4 0.165081 99 100 100 a a a 101 102 103 a a a 0.011952 0.619830 0.325450 -0.10932705 0.78729258 0.57048192 5 0.167724 100 100 a a 102 103 a a 0.339496 0.617827 0.58266307 -0.78601990 6 0.175232 96 98 99 a a a 101 101 101 a a a 0.018869 0.016300 0.903995 0.13736338 0.12767252 -0.95078643 7 0.177598 89 90 93 99 100 a a a a a 101 102 103 102 104 a a a a a 0.013733 0.011205 0.028462 0.057386 0.841601 -0.11718712 -0.10585176 -0.16870644 0.23955333 0.91738818 8 0.179703 95 96 99 99 100 a a a a a 104 101 102 103 104 a a a a a 0.011807 0.011193 0.599326 0.276377 0.023197 0.10866108 0.10579513 0.77416158 0.52571559 -0.15230498 9 0.182970 98 99 99 100 a a a a 102 102 103 104 a a a a 0.015511 0.250159 0.598302 0.030772 0.12454479 -0.50015937 0.77349974 0.17541881 10 0.184237 93 96 97 98 99 a a a a a 101 101 101 101 103 a a a a a 0.010089 0.701200 0.083284 0.137374 0.014668 -0.10044350 0.83737686 0.28858952 -0.37064028 -0.12111119 11 0.185374 99 100 a a 108 105 a a 0.016271 0.921187 -0.12755929 0.95978463 12 0.186791 91 96 97 97 97 98 98 98 99 100 100 100 a a a a a a a a a a a a 103 103 102 103 104 102 103 104 104 105 106 107 a a a a a a a a a a a a 0.011215 0.015988 0.011835 0.111056 0.015912 0.026284 0.261614 0.032214 0.061208 0.015094 0.317602 0.035582 -0.10590237 0.12644509 0.10878897 0.33324996 -0.12614473 -0.16212495 -0.51148254 0.17948287 0.24740275 -0.12285748 -0.56356178 0.18863234 13 0.187769 97 97 98 98 98 99 99 100 a a a a a a a a 102 103 102 103 104 103 104 106 a a a a a a a a 0.012312 0.112609 0.012213 0.132382 0.034204 0.021176 0.041933 0.565310 0.11096132 0.33557306 -0.11051258 -0.36384341 0.18494327 0.14551921 0.20477500 0.75187110 14 0.188217 96 98 98 99 99 99 100 100 a a a a a a a a 102 102 103 104 106 108 106 107 a a a a a a a a 0.015319 0.012474 0.038828 0.058524 0.010233 0.012110 0.034824 0.716680 -0.12376914 0.11168887 0.19704867 0.24191649 -0.10116014 0.11004545 0.18661209 0.84656926 15 0.189006 92 95 96 96 97 97 98 98 98 99 100 100 a a a a a a a a a a a a 103 103 102 103 103 104 102 103 104 104 106 107 a a a a a a a a a a a a 0.013002 0.017080 0.011938 0.016765 0.128009 0.106400 0.034029 0.182532 0.019962 0.285376 0.020910 0.102534 0.11402663 -0.13068997 0.10926252 0.12947815 -0.35778315 -0.32618947 -0.18446857 -0.42723821 -0.14128659 -0.53420553 0.14460436 0.32021002 16 0.190888 95 96 96 97 97 97 98 98 99 100 a a a a a a a a a a 103 102 103 102 103 104 103 104 104 107 a a a a a a a a a a 0.020077 0.102056 0.019053 0.103547 0.190516 0.068483 0.067436 0.066039 0.263404 0.024805 0.14169256 -0.31946231 -0.13803420 -0.32178743 -0.43648159 -0.26169205 -0.25968525 -0.25698058 0.51322941 -0.15749467 17 0.191509 95 96 96 97 97 98 98 98 99 a a a a a a a a a 103 102 103 102 103 102 103 104 104 a a a a a a a a a 0.011787 0.351156 0.146051 0.027409 0.061332 0.099355 0.029166 0.070801 0.101893 -0.10856905 -0.59258438 -0.38216604 -0.16555592 0.24765198 0.31520612 -0.17077933 0.26608368 -0.31920740 18 0.193373 94 94 95 95 95 96 96 96 96 96 97 98 99 99 100 100 100 a a a a a a a a a a a a a a a a a 105 107 101 103 107 101 102 103 104 106 101 102 105 106 106 107 108 a a a a a a a a a a a a a a a a a 0.020524 0.040070 0.098839 0.010274 0.011265 0.010026 0.010369 0.233622 0.077649 0.039871 0.042099 0.122228 0.016502 0.097928 0.011764 0.037816 0.011413 -0.14326228 -0.20017549 -0.31438635 0.10136106 -0.10613785 0.10012953 0.10182860 -0.48334433 0.27865487 -0.19967600 -0.20517920 -0.34961084 0.12846103 0.31293425 -0.10846255 0.19446253 -0.10683297 19 0.194111 96 97 97 97 97 98 98 98 98 a a a 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