Orca 5.0.4 RELEASE 1 2 3 4 5 6 35s16p2d 18s5p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 4s3p2d 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 S S F 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 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 6 6 6 6 6 6 6 6 6 6 6 6 6 379.32790319999987 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(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:39nS1S1FNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/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;/rC:4.1864,-4.1039,-2.1037;-5.7461,-1.5094,-1.3845;1.2146,4.1014,2.5714;1.0978,-.2814,-1.9022;-1.9634,-3.2172,1.2609;.9421,-3.5614,1.5259;-1.4145,.7576,-1.289;-.1387,-1.0432,.7103;1.8901,2.0827,1.5772;1.5478,.8246,1.098;.8967,2.8751,2.1077;.2367,.368,1.1412;-.4157,2.4543,2.1847;-.7336,1.197,1.7002;-1.5175,-1.1578,.1018;-2.0283,-.2105,-.812;-2.3317,-2.2236,.4543;-3.3519,-.3763,-1.2109;-3.6122,-2.2899,-.0273;-4.173,-1.378,-.8529;2.4577,-2.1204,-1.8394;2.9633,-3.2698,-1.3396;1.4612,-1.3809,-1.2549;2.3928,-3.6779,-.1918;.9264,-1.7955,-.0455;1.378,-3.0203,.496;2.8529,-1.7994,-2.7147;-4.1937,-3.075,.2368;1.4895,-.0768,-2.8083;.2582,.2302,-1.6183;-.9823,-3.358,1.4933;-2.5971,-3.9824,1.4364;2.7199,-4.5465,.2121;-3.7155,.3188,-1.8505;-.2004,-1.5795,1.6628;2.9127,2.4395,1.5389;2.33,.1941,.6924;-1.1714,3.1008,2.6155;-1.7625,.8589,1.7599; 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 4411 RIJ-COSX (HFX calculated with COS-X)) on IntName 3c-f_methanol__TDDFT HFTyp RHF Charge 0 Mult 1 NEL 202 Dim 723 ENuc 2658.5841896229 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 4.568e-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 0.058 sec Total time needed 0.141 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 22 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 0 1 maxcore 10000 %cpcm SMD true SMDSolvent "methanol" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 379.32790319999987 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,3,5,4,19,21,18,24,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(17,18)(19,20)(21,22)(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:39nS1S1FNNO1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHH/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;/rC:4.1864,-4.1039,-2.1037;-5.7461,-1.5094,-1.3845;1.2146,4.1014,2.5714;1.0978,-.2814,-1.9022;-1.9634,-3.2172,1.2609;.9421,-3.5614,1.5259;-1.4145,.7576,-1.289;-.1387,-1.0432,.7103;1.8901,2.0827,1.5772;1.5478,.8246,1.098;.8967,2.8751,2.1077;.2367,.368,1.1412;-.4157,2.4543,2.1847;-.7336,1.197,1.7002;-1.5175,-1.1578,.1018;-2.0283,-.2105,-.812;-2.3317,-2.2236,.4543;-3.3519,-.3763,-1.2109;-3.6122,-2.2899,-.0273;-4.173,-1.378,-.8529;2.4577,-2.1204,-1.8394;2.9633,-3.2698,-1.3396;1.4612,-1.3809,-1.2549;2.3928,-3.6779,-.1918;.9264,-1.7955,-.0455;1.378,-3.0203,.496;2.8529,-1.7994,-2.7147;-4.1937,-3.075,.2368;1.4895,-.0768,-2.8083;.2582,.2302,-1.6183;-.9823,-3.358,1.4933;-2.5971,-3.9824,1.4364;2.7199,-4.5465,.2121;-3.7155,.3188,-1.8505;-.2004,-1.5795,1.6628;2.9127,2.4395,1.5389;2.33,.1941,.6924;-1.1714,3.1008,2.6155;-1.7625,.8589,1.7599; Epsilon 32.6130 Refrac 1.3288 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S F N O C H 2.4900 1.7300 1.8900 1.5200 1.8500 1.2000 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 2053 GEPOL Volume 2673.6465 GEPOL Surface-area 1367.4903 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1953.39201847 2658.58418962 -4611.97620809 -7964.59697109 3352.62076300 -0.07049816 -3899.53698593 1946.14496747 2.00372380 101.000116477162 101.000116477162 202.000232954324 -148.760161651462 -7.087280158302 -155.847441809764 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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39.3295 39.4736 39.7503 39.8372 40.0147 40.3045 40.6608 40.8236 40.9406 41.0666 41.2057 41.3629 41.6357 41.7462 41.8179 41.9274 42.2760 42.3121 42.4547 42.6162 42.6337 42.8756 43.1235 43.3377 43.4418 43.5883 43.6725 43.8274 43.8387 43.9304 44.1600 44.4265 44.6776 44.8494 45.0219 45.2272 45.4244 45.7551 45.9205 46.0796 46.2789 46.3691 46.5541 46.6727 46.9087 47.1195 47.1955 47.2747 47.4442 47.6525 48.0089 48.0790 48.3959 48.4715 48.5944 48.7736 49.0717 49.1429 49.4704 49.5518 49.9163 50.0587 50.2095 50.3788 50.5454 50.7041 50.8461 51.0103 51.1028 51.2164 51.2975 51.5799 51.8663 52.0458 52.3369 52.5204 52.7065 52.7931 53.1058 53.2497 53.4012 53.8079 53.8951 54.0205 54.1046 54.3830 54.4960 54.7209 54.9154 55.0608 55.2347 55.4300 55.6215 55.7231 55.8413 56.1107 56.4443 56.6774 56.8557 57.0736 57.2272 57.2573 57.4009 57.6697 57.7986 58.0485 58.2845 58.4598 58.7190 58.9674 58.9859 59.3600 59.4893 59.8867 60.0885 60.3167 60.8205 60.8502 61.0050 61.1747 61.2573 61.7028 61.9991 62.0818 62.2981 62.4872 62.5728 62.8672 63.1755 63.4324 63.5526 63.6963 64.0492 64.2875 64.5342 64.7105 65.0842 65.4570 65.7155 65.9396 66.1271 66.4833 66.5260 66.7833 66.9321 67.0388 67.3503 67.6737 67.8500 68.2517 68.3662 68.6157 68.6913 69.1058 69.2441 69.5190 69.6291 69.6746 69.7887 69.9081 70.0377 70.2700 70.6936 70.8161 71.1509 71.6126 71.9861 72.3709 72.7394 72.8952 73.3858 73.5983 73.8291 74.0291 74.3792 74.8878 75.3025 75.3945 76.0689 76.1352 76.8583 77.3274 78.3302 78.7210 78.8662 79.0594 80.3110 80.4724 80.6244 81.3728 81.5711 82.0075 82.6835 83.0117 84.1074 84.5754 85.2663 86.1230 86.4680 86.7778 87.6518 88.6202 88.9140 90.6212 90.6887 90.9617 91.8533 94.4721 94.8298 95.0300 95.4805 95.6691 96.0565 96.9392 97.8766 98.1656 98.8018 99.5039 99.8101 100.2009 100.8443 102.4822 104.0253 104.5476 104.8686 105.7857 107.7551 109.2595 123.0459 125.3820 125.5121 125.7238 128.5927 129.0318 129.2261 131.1292 138.6135 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 S S F 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 -0.309388 -0.305802 -0.651233 -0.127258 -0.213207 -0.955712 -1.033220 1.244892 -0.432719 1.288591 0.145729 1.534865 -0.392404 1.171921 1.356105 0.374552 0.574196 -0.442398 -0.513800 0.467797 -0.339442 0.454595 -0.403830 -0.504580 0.939286 0.857730 -0.008449 0.029275 -0.062969 0.055264 -0.020010 -0.024757 0.025915 0.006126 -0.521403 -0.679066 -0.937560 -0.675718 -0.971917 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 S S F 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 0.475659 0.476381 0.105927 0.377571 0.375919 0.060360 0.081437 -0.084012 0.050319 0.052950 -0.253513 -0.140081 0.049079 0.050278 -0.044306 -0.337755 -0.173408 0.156994 0.167961 -0.714687 0.168185 -0.714623 -0.187412 0.156013 -0.051294 -0.339112 0.054699 0.055170 0.035346 -0.096644 -0.078131 0.035094 0.047501 0.047193 0.037762 0.025135 0.018062 0.025407 0.028574 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 S S F 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 16.3094 16.3058 9.6512 7.1273 7.2132 8.9557 9.0332 4.7551 6.4327 4.7114 5.8543 4.4651 6.3924 4.8281 4.6439 5.6254 5.4258 7.4424 7.5138 5.5322 7.3394 5.5454 6.4038 7.5046 5.0607 5.1423 1.0084 0.9707 1.0630 0.9447 1.0200 1.0248 0.9741 0.9939 1.5214 1.6791 1.9376 1.6757 1.9719 16.0000 16.0000 9.0000 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 -0.3094 -0.3058 -0.6512 -0.1273 -0.2132 -0.9557 -1.0332 1.2449 -0.4327 1.2886 0.1457 1.5349 -0.3924 1.1719 1.3561 0.3746 0.5742 -0.4424 -0.5138 0.4678 -0.3394 0.4546 -0.4038 -0.5046 0.9393 0.8577 -0.0084 0.0293 -0.0630 0.0553 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-0.8223 0.3975 0.4110 0.4112 1.1291 -0.5514 -0.1699 0.1402 0.1638 0.5097 0.1704 -0.1268 -0.1650 -0.1449 -0.1256 0.1324 0 21 0 22 1 19 2 8 2 9 2 10 2 12 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 24 5 25 5 30 6 7 6 11 6 15 6 17 6 22 6 24 6 29 7 8 7 9 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 24 8 25 8 36 8 37 8 38 9 10 9 11 9 12 9 13 9 15 9 16 9 22 9 24 9 25 9 36 9 38 10 11 10 12 10 13 10 22 10 25 10 35 10 36 10 37 10 38 11 12 11 13 11 14 11 15 11 24 11 25 11 29 11 34 11 36 11 37 11 38 12 13 12 14 12 15 12 16 12 36 12 38 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 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 SINGLET 1 0.151209 97 97 98 98 99 a a a a a 102 103 101 102 101 a a a a a 0.350794 0.021590 0.543837 0.027270 0.030744 -0.59227862 0.14693430 0.73745274 -0.16513614 0.17533952 2 0.151345 97 97 98 98 99 a a a a a 101 102 102 103 102 a a a a a 0.566722 0.011386 0.345513 0.021003 0.019587 0.75280955 0.10670481 -0.58780343 0.14492558 -0.13995517 3 0.156416 100 a 101 a 0.962597 0.98112030 4 0.166102 99 100 100 a a a 101 102 103 a a a 0.010089 0.336036 0.600583 -0.10044419 0.57968646 0.77497278 5 0.169477 100 100 a a 102 103 a a 0.609933 0.339472 0.78098201 -0.58264211 6 0.175672 89 94 99 100 a a a a 101 103 103 104 a a a a 0.015044 0.021914 0.013459 0.881079 -0.12265280 0.14803252 0.11601339 -0.93865803 7 0.177574 96 98 99 100 a a a a 101 101 101 102 a a a a 0.012599 0.024606 0.883528 0.015369 0.11224368 0.15686396 -0.93996194 -0.12397267 8 0.180371 95 99 99 100 a a a a 104 102 103 105 a a a a 0.021182 0.390936 0.500968 0.015965 0.14553891 0.62524868 0.70779083 0.12635385 9 0.182079 99 99 100 100 a a a a 102 103 104 105 a a a a 0.140073 0.022545 0.024772 0.760120 -0.37426324 0.15015076 0.15739121 0.87184842 10 0.183846 97 97 98 98 99 99 99 100 a a a a a a a a 103 104 102 103 102 103 104 105 a a a a a a a a 0.043429 0.018838 0.023993 0.044305 0.333571 0.302434 0.027250 0.127334 0.20839512 -0.13725084 -0.15489544 -0.21048764 0.57755648 -0.54994025 0.16507532 0.35683863 11 0.185843 97 97 97 97 98 98 98 99 99 99 100 a a a a a a a a a a a 102 103 104 105 103 104 105 102 103 104 105 a a a a a a a a a a a 0.026583 0.392930 0.025788 0.012159 0.175745 0.057168 0.018035 0.043702 0.072787 0.078645 0.035685 0.16304220 0.62684135 -0.16058575 0.11026745 -0.41921986 0.23909926 -0.13429310 -0.20905022 0.26979074 0.28043775 -0.18890503 12 0.187085 95 97 97 97 98 98 98 99 99 a a a a a a a a a 103 103 104 105 102 103 104 104 105 a a a a a a a a a 0.020551 0.027808 0.120335 0.022727 0.038997 0.330561 0.053475 0.306263 0.019138 -0.14335727 -0.16675634 -0.34689337 0.15075406 -0.19747580 -0.57494473 -0.23124568 -0.55341048 0.13833897 13 0.188503 96 97 97 98 a a a a 101 101 102 101 a a a a 0.836360 0.041285 0.018888 0.040585 0.91452723 0.20318785 -0.13743220 -0.20145768 14 0.188840 95 97 97 97 98 98 98 99 100 a a a a a a a a a 103 102 103 104 103 104 105 104 106 a a a a a a a a a 0.022572 0.015946 0.115721 0.014052 0.045825 0.124725 0.016997 0.279688 0.281140 -0.15023874 0.12627841 0.34017755 0.11853959 0.21406771 0.35316385 -0.13037391 -0.52885540 0.53022641 15 0.189194 97 98 98 99 99 99 100 a a a a a a a 103 103 104 104 105 108 106 a a a a a a a 0.043210 0.022962 0.050354 0.122752 0.015273 0.017377 0.648223 -0.20787020 -0.15153177 -0.22439794 0.35035987 -0.12358357 0.13182061 0.80512291 16 0.191882 99 99 100 a a a 105 108 107 a a a 0.032346 0.017741 0.865802 -0.17985038 -0.13319364 -0.93048490 17 0.193400 97 97 97 98 98 98 98 a a a a a a a 101 102 104 101 102 103 104 a a a a a a a 0.227513 0.120804 0.010995 0.198671 0.378979 0.022517 0.010687 0.47698356 0.34756801 -0.10485772 0.44572567 0.61561246 -0.15005576 -0.10337677 18 0.193727 96 96 96 97 97 97 98 98 98 99 a a a a a a a a a a 101 102 103 101 102 103 101 102 103 105 a a a a a a a a a a 0.058237 0.129918 0.091721 0.078709 0.316277 0.019230 0.125330 0.089844 0.011203 0.015047 -0.24132283 -0.36044200 -0.30285462 0.28055210 -0.56238498 0.13867097 -0.35401990 0.29974013 -0.10584584 -0.12266709 19 0.194529 93 93 95 96 96 96 96 96 97 97 98 98 99 100 a a a a a a a a a a a a a a 106 107 101 101 102 103 104 105 101 102 101 102 105 107 a a a a a a a a a a a a a a 0.020591 0.038271 0.011533 0.021559 0.049621 0.295767 0.087472 0.035771 0.029242 0.091341 0.036665 0.032178 0.127742 0.037555 -0.14349573 0.19562970 0.10739136 -0.14683099 0.22275745 0.54384444 -0.29575667 -0.18913149 0.17100392 -0.30222629 -0.19148127 0.17938355 0.35741003 -0.19379236 20 0.195847 93 93 95 96 96 96 96 97 97 97 98 99 100 a a a a a a a a a a a a a 106 107 101 102 103 104 105 101 102 104 102 105 107 a a a a a a a a a a a a a 0.019160 0.036251 0.035516 0.209965 0.185769 0.055326 0.074819 0.022069 0.014438 0.012241 0.017236 0.194816 0.026707 0.13842043 -0.19039622 -0.18845757 0.45821900 0.43100881 0.23521583 0.27352991 0.14855478 -0.12015745 0.11063796 0.13128592 -0.44137989 0.16342232 21 0.197406 94 95 95 96 99 a a a a a 102 101 102 102 105 a a a a a 0.066721 0.789099 0.010192 0.014220 0.023301 -0.25830362 0.88831264 -0.10095628 0.11924791 -0.15264771 22 0.198395 96 96 99 99 99 100 a a a a a a 102 103 105 106 107 108 a a a a a a 0.233384 0.140275 0.040440 0.112059 0.033776 0.349495 0.48309812 -0.37453353 0.20109688 -0.33475146 -0.18378134 -0.59118064 23 0.198545 96 96 99 99 99 100 a a a a a a 102 103 105 106 107 108 a a a a a a 0.288355 0.159281 0.015616 0.087544 0.032026 0.315701 0.53698734 -0.39909962 0.12496592 0.29587804 0.17895808 0.56187235 24 0.201796 94 94 96 96 96 96 97 97 98 99 99 99 a a a a a a a a a a a a 101 105 102 103 104 105 103 104 104 104 105 107 a a a a a a a a a a a a 0.010933 0.020084 0.020118 0.023153 0.329257 0.027726 0.024142 0.059691 0.047533 0.015880 0.331272 0.010384 -0.10456067 -0.14171827 -0.14183882 0.15216228 0.57380951 0.16651044 0.15537641 0.24431731 -0.21802135 0.12601644 0.57556245 0.10190160 25 0.202598 93 94 95 98 a a a a 101 101 102 104 a a a a 0.016637 0.462932 0.393054 0.021295 -0.12898566 0.68039086 -0.62694048 -0.14592737 26 0.203991 93 95 95 96 96 97 97 98 98 98 99 99 99 a a a a a a a a a a a a a 107 102 103 104 105 103 105 103 104 105 104 105 107 a a a a a a a a a a a a a 0.014793 0.023106 0.025690 0.045302 0.275351 0.149393 0.015209 0.016321 0.194984 0.044360 0.047066 0.041917 0.013212 0.12162778 0.15200573 0.16027953 0.21284301 -0.52473916 0.38651421 -0.12332671 0.12775267 -0.44156966 0.21061841 -0.21694610 -0.20473521 -0.11494443 27 0.204973 96 96 97 97 97 98 98 a a a a a a a 104 105 103 104 105 103 104 a a a a a a a 0.035047 0.088870 0.061678 0.341724 0.035422 0.239804 0.129499 0.18720775 -0.29811153 -0.24835093 0.58457186 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