Orca 5.0.4 RELEASE 1 2 3 4 5 35s16p2d 5s2p 18s5p2d 18s5p2d 18s5p2d 5s4p2d 3s2p 4s3p2d 4s3p2d 4s3p2d 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 S S H 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 1 1 2 3 3 4 4 5 5 5 5 5 5 5 5 5 5 3 3 5 3 5 5 3 5 5 2 2 2 2 2 2 2 2 2 360.3294999999999 AuxInfo=1/0/N:11,9,13,10,14,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,21.2,22.1,23.1,24.1,25.1/rA:35nS1S1HNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/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;/rC:3.8622,-1.5326,-4.0363;-5.8067,.0519,-1.0371;1.6804,.3562,5.1815;.1868,-3.5411,-1.424;-1.1312,1.3843,-.1809;1.6062,.8928,-.4033;-2.3068,-3.2194,.0802;-.1673,-1.3652,.3945;2.1455,-.6357,3.3273;1.6695,-1.0447,2.0925;1.3091,.0306,4.2155;.3499,-.8033,1.7077;-.0064,.2709,3.8494;-.4792,-.1459,2.6105;-1.5791,-.9707,.0223;-2.5762,-1.9753,-.0973;-1.9915,.3307,-.2608;-3.8528,-1.6398,-.4166;-3.2584,.6452,-.5897;-4.1503,-.3557,-.6422;1.85,-2.4889,-2.595;2.6544,-1.4286,-2.7729;.9584,-2.42,-1.5929;2.5834,-.3063,-2.0515;.8317,-1.3181,-.7469;1.6705,-.2136,-1.0489;.2068,-4.179,-2.2039;-.7076,-3.4602,-.9402;-.1203,1.2104,-.2127;-1.4588,2.2325,-.6152;-.2657,-2.4307,.6319;3.177,-.8365,3.5991;2.3339,-1.5584,1.4048;-.6751,.7864,4.5316;-1.512,.0425,2.3403; 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 4127 RIJ-COSX (HFX calculated with COS-X)) on IntName 3b-f-anion_methanol__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 194 Dim 673 ENuc 2400.2270827976 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 7.694e-07 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.048 sec Total time needed 0.108 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 22 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end -4 1 maxcore 10000 %cpcm SMD true SMDSolvent "methanol" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 360.3294999999999 AuxInfo=1/0/N:11,9,13,10,14,12,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,7,6,2,1/E:(2,3)(4,5)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,21.2,22.1,23.1,24.1,25.1/rA:35nS1S1HNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/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;/rC:3.8622,-1.5326,-4.0363;-5.8067,.0519,-1.0371;1.6804,.3562,5.1815;.1868,-3.5411,-1.424;-1.1312,1.3843,-.1809;1.6062,.8928,-.4033;-2.3068,-3.2194,.0802;-.1673,-1.3652,.3945;2.1455,-.6357,3.3273;1.6695,-1.0447,2.0925;1.3091,.0306,4.2155;.3499,-.8033,1.7077;-.0064,.2709,3.8494;-.4792,-.1459,2.6105;-1.5791,-.9707,.0223;-2.5762,-1.9753,-.0973;-1.9915,.3307,-.2608;-3.8528,-1.6398,-.4166;-3.2584,.6452,-.5897;-4.1503,-.3557,-.6422;1.85,-2.4889,-2.595;2.6544,-1.4286,-2.7729;.9584,-2.42,-1.5929;2.5834,-.3063,-2.0515;.8317,-1.3181,-.7469;1.6705,-.2136,-1.0489;.2068,-4.179,-2.2039;-.7076,-3.4602,-.9402;-.1203,1.2104,-.2127;-1.4588,2.2325,-.6152;-.2657,-2.4307,.6319;3.177,-.8365,3.5991;2.3339,-1.5584,1.4048;-.6751,.7864,4.5316;-1.512,.0425,2.3403; Epsilon 32.6130 Refrac 1.3288 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S H N O C 2.4900 1.2000 1.8900 1.5200 1.8500 Solvent: METHANOL Soln 1.3288 Soln25 1.3265 Sola 0.4300 Solb 0.4700 Solg 31.7700 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1869 GEPOL Volume 2597.7403 GEPOL Surface-area 1326.2981 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -1852.27808158 2400.22708280 -4252.50516438 -7405.09555671 3152.59039233 -0.89375691 -3697.54624346 1845.26816188 2.00379886 96.999992247736 96.999992247736 193.999984495473 -141.007899822632 -6.777701544945 -147.785601367577 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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18.4370 18.4866 18.6107 18.7050 18.7687 18.8380 19.0883 19.1246 19.1606 19.3793 19.4479 19.5762 19.6422 19.7437 19.8568 19.9947 20.0770 20.2109 20.3161 20.5230 20.5755 20.7425 20.8693 21.0545 21.1620 21.1986 21.2734 21.4141 21.5825 21.6032 21.6934 21.8659 21.9920 22.0283 22.0944 22.2917 22.3277 22.5407 22.5557 22.6028 22.7452 22.8595 22.9353 23.0215 23.0863 23.3158 23.4262 23.5086 23.6194 23.6990 23.8210 23.9736 24.0163 24.1473 24.3378 24.3787 24.5616 24.6147 24.7307 24.8626 24.9098 25.0521 25.2291 25.3849 25.3968 25.5924 25.7880 25.7927 25.9570 25.9875 26.2136 26.3627 26.5412 26.7246 26.8272 26.9371 27.1509 27.3244 27.5221 27.6733 27.7331 28.0299 28.0813 28.2211 28.3853 28.4723 28.6849 28.7992 28.9003 28.9375 28.9909 29.1573 29.3640 29.4303 29.7688 29.8148 30.0994 30.1366 30.3012 30.4903 30.5738 30.6610 30.7872 30.8385 30.9674 31.2254 31.3511 31.4304 31.5395 31.7286 31.7971 32.0687 32.1241 32.4540 32.5607 32.5923 32.9087 33.1287 33.4040 33.5592 33.6238 33.9111 34.0889 34.1787 34.4799 34.8969 35.0134 35.1791 35.4671 35.6778 35.7474 36.2102 36.3362 36.5623 36.7224 36.9370 37.0213 37.3574 37.3887 37.5418 37.7236 37.7513 38.1635 38.2092 38.5191 38.6012 38.9461 38.9713 39.2985 39.3783 39.5274 39.6677 39.8642 39.9739 40.3271 40.4277 40.5827 40.6271 40.9052 41.0776 41.2871 41.4502 41.9819 42.2004 42.2535 42.3060 42.5011 42.9235 43.0889 43.1997 43.3277 43.6449 43.7435 44.0043 44.1697 44.2686 44.4221 44.5133 44.6988 44.8305 45.0546 45.2395 45.5207 45.6738 45.9571 46.0232 46.1991 46.2770 46.3967 46.7684 46.9152 47.0765 47.1309 47.2621 47.5454 47.6776 47.9210 48.0853 48.2550 48.3211 48.4584 48.6911 48.8643 49.2388 49.3593 49.4680 49.6443 49.8975 50.0714 50.3326 50.3618 50.5247 50.7883 50.8490 51.2973 51.4484 51.5764 51.7574 52.0501 52.2187 52.3693 52.6959 52.7942 52.9301 53.2052 53.6720 53.7026 54.0136 54.2494 54.4544 54.5412 54.7328 54.9251 55.0541 55.2592 55.4179 55.7854 55.9037 55.9905 56.1054 56.5453 56.7288 56.9896 57.2085 57.3197 57.4109 57.9338 58.1644 58.3413 58.5474 58.8755 58.9595 59.1382 59.2355 59.5912 59.7604 60.1210 60.5676 60.8156 60.9023 61.0184 61.1997 61.4313 62.0029 62.2112 62.4338 62.4524 62.8758 63.1282 63.2414 63.3028 63.7130 63.8629 64.0563 64.2828 65.0809 65.2282 65.6152 65.7276 66.0601 66.2518 66.3875 66.8550 66.9090 67.1193 67.5573 67.6906 67.8635 68.2986 68.7582 68.7943 69.0643 69.3602 69.4470 69.7220 69.8825 70.2037 70.4043 70.5384 70.7973 71.1261 71.3885 71.4491 71.5121 71.7959 72.2434 72.4299 72.6958 73.2058 74.1228 74.4513 74.7224 75.0269 75.2022 76.2260 76.2716 76.7376 77.1745 77.5564 77.6603 78.2563 78.7555 79.5349 79.6979 80.0844 80.7511 81.5850 82.0525 82.6233 82.7762 83.0054 83.7907 84.1018 84.9658 85.6995 85.8889 86.1679 86.8354 87.4590 88.2369 89.0440 89.8488 91.1939 91.5961 93.7730 94.8220 95.9460 96.5772 97.3450 97.6680 97.9370 98.6962 99.8620 100.4780 100.8828 101.1571 102.5812 103.0857 104.3722 105.5305 105.9500 107.5071 108.5401 117.7264 121.4301 129.0690 137.2544 -4.0000000 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 S S H 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 -0.653351 -0.656218 -0.624888 -0.221584 -0.157175 -1.221315 -1.149740 0.865456 -0.497958 1.105029 0.570763 1.540859 -0.420972 1.292034 0.219115 0.844864 0.253567 -0.819168 -0.760763 -0.022924 -0.726049 0.023402 0.201128 -0.844006 1.028992 0.981253 -0.027572 -0.130662 -0.080126 -0.060617 -0.471059 -0.710106 -0.989900 -0.726358 -0.953953 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 S S H 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 0.052736 0.051954 0.006148 0.286659 0.291063 -0.066739 -0.092785 -0.117647 -0.013048 0.029586 -0.023415 -0.150005 -0.011372 0.032979 -0.105928 -0.515946 -0.358279 -0.064884 -0.034373 -0.932266 -0.035608 -0.931052 -0.348292 -0.060492 -0.097674 -0.511367 -0.023909 -0.132962 -0.149257 -0.023403 0.009918 0.009467 0.016943 0.009379 0.003871 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 S S H 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 16.6534 16.6562 1.6249 7.2216 7.1572 9.2213 9.1497 5.1345 6.4980 4.8950 5.4292 4.4591 6.4210 4.7080 5.7809 5.1551 5.7464 7.8192 7.7608 6.0229 7.7260 5.9766 5.7989 7.8440 4.9710 5.0187 1.0276 1.1307 1.0801 1.0606 1.4711 1.7101 1.9899 1.7264 1.9540 16.0000 16.0000 1.0000 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 -0.6534 -0.6562 -0.6249 -0.2216 -0.1572 -1.2213 -1.1497 0.8655 -0.4980 1.1050 0.5708 1.5409 -0.4210 1.2920 0.2191 0.8449 0.2536 -0.8192 -0.7608 -0.0229 -0.7260 0.0234 0.2011 -0.8440 1.0290 0.9813 -0.0276 -0.1307 -0.0801 -0.0606 -0.4711 -0.7101 -0.9899 -0.7264 -0.9540 1.3503 1.3426 0.4270 2.9518 2.9561 1.2270 1.1058 1.8168 3.5565 -3.1250 3.1770 4.1068 3.1423 -2.1549 3.7394 -0.4937 0.9894 2.0019 1.9331 3.1092 2.0915 3.0754 -0.5043 1.8010 1.8525 0.1609 0.8625 1.0828 0.9652 0.8846 0.6453 0.4220 -0.2012 0.4278 -0.3166 1.3503 1.3426 0.4270 2.9518 2.9561 1.2270 1.1058 1.8168 3.5565 -3.1250 3.1770 4.1068 3.1423 -2.1549 3.7394 -0.4937 0.9894 2.0019 1.9331 3.1092 2.0915 3.0754 -0.5043 1.8010 1.8525 0.1609 0.8625 1.0828 0.9652 0.8846 0.6453 0.4220 -0.2012 0.4278 -0.3166 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 1.2395 0.1115 1.2169 0.2385 0.1709 0.1147 0.1300 0.9985 -0.3344 1.0202 1.0857 -0.1020 0.2863 -0.3010 0.9892 1.0111 1.0621 0.2555 -0.1531 -0.1386 0.1958 0.7535 0.1736 -0.1274 0.2009 0.7164 0.1494 0.9312 -1.9561 -0.2137 2.3476 0.7455 -1.2954 1.1144 -0.3903 -0.6590 1.7513 -0.2417 0.5648 -0.4419 -0.3095 -0.7955 1.0848 1.7592 -1.5643 0.1880 0.1105 -0.1314 -0.1435 1.0850 -0.1088 -0.5593 0.9330 -1.2753 -0.1557 0.1653 0.2278 0.2420 -1.5206 -0.3447 0.9707 1.8169 -0.6497 -0.1964 0.1566 0.2014 -1.6957 1.2086 -0.1475 -0.1163 0.1006 -0.1240 0.4584 0.1367 0.8303 1.0335 1.1222 0.1945 -0.2532 0.9044 0.2025 -0.2806 -0.3398 0.5034 -1.5834 -0.4859 0.2952 0.8926 0.6016 0.4401 0.1756 0.1160 -0.2462 0.4780 0.2736 -0.1367 -0.3895 -0.1650 0.1209 -0.1394 0.1513 0.1408 1.1435 1.2060 1.2139 0.3356 0.1399 0.4280 -0.4772 1.1913 0.2207 -0.1928 -0.1320 -0.8850 -0.2065 -0.1757 1.0314 -0.4644 -0.2768 -0.2559 -0.1448 0.3197 -0.1077 -0.1420 0.2543 0.1530 -0.1117 0 21 1 16 1 19 2 8 2 12 3 7 3 14 3 22 3 24 3 26 3 27 4 5 4 7 4 14 4 16 4 28 4 29 5 7 5 11 5 14 5 16 5 25 5 28 6 7 6 14 6 15 6 27 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 16 7 22 7 24 7 25 7 28 7 30 7 32 7 34 8 9 8 10 8 11 8 12 8 14 8 22 8 24 8 32 8 33 9 10 9 11 9 13 9 15 9 16 9 25 9 31 9 32 9 34 10 11 10 12 10 13 10 16 10 31 10 33 11 12 11 13 11 14 11 16 11 22 11 25 11 30 11 31 11 32 11 34 12 13 12 15 12 33 12 34 13 14 13 15 13 32 13 33 13 34 14 15 14 16 14 17 14 18 14 22 14 25 14 27 14 28 14 30 14 34 15 16 15 19 16 17 16 18 16 19 16 22 17 18 17 19 18 19 20 21 20 22 20 23 20 24 21 22 21 23 21 24 21 25 22 23 22 24 22 30 22 32 23 24 23 25 24 25 24 27 24 28 24 30 24 32 25 28 25 32 27 30 28 29 SINGLET 1 0.142131 92 96 a a 97 97 a a 0.021712 0.954942 0.14735036 -0.97721159 2 0.144393 95 95 96 96 96 96 a a a a a a 100 101 98 99 100 101 a a a a a a 0.027950 0.023773 0.807166 0.023442 0.028414 0.041707 -0.16718207 -0.15418592 0.89842413 -0.15310773 -0.16856377 0.20422297 3 0.146928 92 96 96 96 a a a a 99 98 99 100 a a a a 0.016338 0.047683 0.887616 0.010047 -0.12781844 0.21836492 0.94213399 0.10023461 4 0.150573 93 95 95 95 95 95 95 96 96 96 a a a a a a a a a a 98 97 98 99 100 101 105 100 101 104 a a a a a a a a a a 0.042870 0.019503 0.205203 0.044917 0.025068 0.029938 0.011862 0.311394 0.220645 0.011617 -0.20705079 -0.13965188 -0.45299391 0.21193600 0.15832835 -0.17302727 0.10891186 0.55802652 0.46972902 0.10778196 5 0.153720 93 94 94 94 94 94 94 94 a a a a a a a a 98 97 98 99 100 101 104 105 a a a a a a a a 0.010291 0.011664 0.371851 0.072122 0.036049 0.378377 0.047259 0.027721 -0.10144280 0.10799869 0.60979608 -0.26855461 0.18986519 0.61512386 0.21739130 -0.16649530 6 0.154023 93 93 93 93 93 93 93 94 95 95 95 95 a a a a a a a a a a a a 97 98 99 100 102 103 105 98 97 98 99 100 a a a a a a a a a a a a 0.049599 0.256540 0.046294 0.312791 0.012414 0.028376 0.036642 0.014468 0.021959 0.056499 0.013229 0.072085 -0.22270897 -0.50649761 0.21516088 0.55927703 -0.11141729 -0.16845210 0.19142142 -0.12028322 0.14818438 0.23769579 -0.11501564 -0.26848681 7 0.156758 93 93 93 93 93 93 93 94 95 95 95 95 95 95 a a a a a a a a a a a a a a 99 102 103 104 105 106 108 102 97 99 102 103 106 108 a a a a a a a a a a a a a a 0.131962 0.231029 0.051675 0.011075 0.010098 0.074943 0.088176 0.011488 0.141573 0.061999 0.059966 0.017216 0.019892 0.022315 -0.36326580 -0.48065429 0.22732145 0.10523667 0.10048826 0.27375763 0.29694395 -0.10718382 0.37626148 0.24899662 0.24488023 -0.13120925 -0.14103926 -0.14938048 8 0.157213 90 93 93 93 93 93 95 95 96 a a a a a a a a a 97 97 99 102 106 108 97 98 102 a a a a a a a a a 0.017013 0.168442 0.027825 0.032678 0.012399 0.014086 0.636290 0.017478 0.010840 0.13043451 -0.41041732 -0.16680906 -0.18077019 0.11135095 0.11868247 -0.79767778 0.13220259 -0.10411411 9 0.157889 93 93 94 94 94 94 94 94 94 94 96 96 a a a a a a a a a a a a 102 103 98 99 102 103 104 106 107 108 102 103 a a a a a a a a a a a a 0.014499 0.011200 0.015019 0.032737 0.315289 0.211841 0.051666 0.116631 0.016128 0.100024 0.024723 0.022442 -0.12041259 0.10582791 0.12255218 0.18093310 0.56150609 -0.46026210 0.22730144 0.34151277 -0.12699421 0.31626602 0.15723708 -0.14980497 10 0.159775 94 95 95 95 95 95 95 96 96 a a a a a a a a a 102 97 98 99 104 106 108 102 103 a a a a a a a a a 0.026812 0.013742 0.016844 0.055681 0.010482 0.019866 0.018878 0.548160 0.190364 0.16374422 0.11722719 -0.12978431 -0.23596927 0.10238331 0.14094795 0.13739594 -0.74037829 0.43630696 11 0.160428 92 95 95 95 95 96 96 96 96 96 96 96 a a a a a a a a a a a a 98 99 100 101 104 98 99 100 101 103 105 107 a a a a a a a a a a a a 0.017794 0.012306 0.047610 0.038720 0.025458 0.089552 0.042201 0.217335 0.316058 0.029465 0.060657 0.010601 0.13339319 0.11093180 -0.21819607 -0.19677302 -0.15955633 -0.29925186 0.20542887 -0.46619182 0.56219043 0.17165247 -0.24628593 0.10296136 12 0.161612 90 93 93 95 95 96 96 96 a a a a a a a a 99 98 99 98 99 100 102 103 a a a a a a a a 0.011575 0.036153 0.083169 0.263422 0.428081 0.034384 0.039798 0.032321 0.10758935 -0.19013868 -0.28839070 -0.51324633 -0.65427890 -0.18542961 0.19949412 -0.17977917 13 0.162801 93 93 93 94 94 95 a a a a a a 97 98 102 97 98 97 a a a a a a 0.222329 0.027389 0.013894 0.627019 0.017370 0.052177 -0.47151816 0.16549546 0.11787216 -0.79184545 0.13179545 0.22842218 14 0.163086 93 93 93 94 95 a a a a a 97 98 102 97 97 a a a a a 0.507362 0.042200 0.010909 0.335449 0.062830 -0.71229348 0.20542616 0.10444685 0.57917995 0.25065955 15 0.164776 93 93 95 95 95 95 96 96 96 96 96 96 a a a a a a a a a a a a 99 100 98 99 100 101 100 101 102 103 105 107 a a a a a a a a a a a a 0.012707 0.013971 0.012593 0.027556 0.061199 0.021341 0.225065 0.019750 0.139407 0.309321 0.057817 0.014957 -0.11272632 -0.11820051 0.11221964 -0.16599959 -0.24738463 -0.14608640 0.47441042 -0.14053407 0.37337258 0.55616615 -0.24045138 -0.12229783 16 0.165614 93 93 95 95 95 95 96 96 96 96 a a a a a a a a a a 98 99 98 99 101 105 100 101 103 105 a a a a a a a a a a 0.068607 0.030694 0.258844 0.188917 0.010410 0.022542 0.070318 0.221011 0.047297 0.010324 0.26192980 -0.17519642 0.50876750 -0.43464577 0.10202866 0.15014031 0.26517539 0.47011762 -0.21747771 0.10160616 17 0.167092 92 93 93 93 95 95 96 96 96 96 96 96 96 a a a a a a a a a a a a a 98 98 100 101 100 101 100 101 102 103 104 105 106 a a a a a a a a a a a a a 0.012681 0.010260 0.014363 0.016936 0.052404 0.072499 0.010050 0.059429 0.102651 0.198127 0.034300 0.213030 0.069665 0.11260953 0.10128935 -0.11984446 -0.13013837 -0.22891864 -0.26925722 0.10025025 -0.24378116 -0.32039261 -0.44511508 0.18520186 -0.46155137 0.26394106 18 0.167340 94 94 94 94 94 a a a a a 98 99 101 102 104 a a a a a 0.274929 0.599246 0.014497 0.033503 0.015876 0.52433631 0.77411002 -0.12040287 -0.18303730 -0.12599924 19 0.168869 93 93 93 94 95 95 95 95 95 95 96 96 96 96 96 96 a a a a a a a a a a a a a a a a 98 99 101 99 98 100 101 102 105 109 101 104 105 106 108 111 a a a a a a a a a a a a a a a a 0.057092 0.042176 0.013089 0.017003 0.037254 0.035638 0.041048 0.066204 0.034063 0.010670 0.025928 0.234151 0.011973 0.136260 0.095296 0.015082 -0.23893876 -0.20536755 -0.11440676 -0.13039702 0.19301332 0.18878127 -0.20260297 -0.25730166 0.18456211 -0.10329721 -0.16102145 0.48389201 0.10942032 -0.36913345 0.30870099 0.12281023 20 0.169208 93 93 93 93 93 93 95 95 95 96 96 96 a a a a a a a a a a a a 98 99 100 102 105 108 98 99 101 104 105 108 a a a a a a a a a a a a 0.206594 0.276902 0.027533 0.143027 0.033992 0.013066 0.025524 0.029840 0.013444 0.087502 0.011119 0.024217 0.45452613 0.52621462 0.16592990 -0.37818961 0.18436916 0.11430738 -0.15976106 -0.17274392 -0.11595039 0.29580677 0.10544559 0.15561903 21 0.170512 93 94 94 94 94 94 95 95 95 95 96 96 96 96 96 96 a a a a a a a a a a a a a a a a 99 98 99 101 104 105 99 100 102 103 102 103 104 105 106 107 a a a a a a a a a a a a a a a a 0.047567 0.047102 0.022371 0.030473 0.021468 0.018268 0.033488 0.024355 0.072378 0.030619 0.010483 0.047229 0.077442 0.013990 0.332958 0.023158 0.21809970 0.21703011 -0.14956991 -0.17456593 -0.14651927 0.13516018 -0.18299772 -0.15606245 0.26903081 -0.17498148 -0.10238862 -0.21732187 -0.27828354 -0.11828126 -0.57702478 -0.15217853 22 0.170791 93 93 93 93 93 94 94 94 94 94 94 94 95 96 a a a a a a a a a a a a a a 98 99 100 103 108 98 99 101 104 105 106 111 99 106 a a a a a a a a a a a a a a 0.015090 0.039606 0.037709 0.017710 0.014210 0.178358 0.185546 0.121388 0.086078 0.078507 0.010802 0.014280 0.014679 0.035947 -0.12284184 0.19901282 -0.19418736 0.13307733 0.11920502 -0.42232462 0.43075040 0.34840722 0.29339040 -0.28019050 -0.10393228 0.11949986 -0.12115495 -0.18959796 23 0.171155 93 93 93 93 93 93 93 94 94 94 94 95 95 95 95 96 a a a a a a a a a a a a a a a a 98 99 100 103 105 108 110 99 100 101 104 98 99 100 105 106 a a a a a a a a a a a a a a a a 0.151405 0.173926 0.081744 0.060080 0.090397 0.023525 0.010870 0.012679 0.013475 0.029344 0.025249 0.026095 0.018086 0.045929 0.010642 0.099140 -0.38910827 0.41704462 -0.28590831 0.24511179 -0.30066107 0.15337980 -0.10426149 -0.11259951 -0.11608075 -0.17130205 -0.15889944 0.16154094 -0.13448249 0.21431097 0.10315949 0.31486565 24 0.172809 93 93 95 95 95 95 95 95 95 96 96 96 96 96 96 96 96 a a a a a a a a a a a a a a a a a 101 102 100 101 102 103 105 106 108 100 101 104 106 107 108 111 112 a a a a a a a a a a a a a a a a a 0.016564 0.029039 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