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 35 36 37 38 39 40 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 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 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:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.4,22.1,23.1,24.1,25.1/rA:41nS1S1HN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/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;s24;s21;s19;s18;s5;s4;/rC:3.6208,-1.7565,-4.1651;-5.6013,.4788,-1.3482;1.6992,.5265,5.0846;.3414,-3.8719,-1.0489;-1.0495,1.4778,.4286;1.1801,.8321,-.8205;-2.2035,-2.9982,-.8066;-.2085,-1.4265,.4319;2.1932,-.1413,3.1042;1.7116,-.6246,1.8957;1.3211,.144,4.1432;.3496,-.8248,1.71;-.0389,-.0729,3.9714;-.5203,-.5609,2.7664;-1.5258,-.8623,-.0404;-2.456,-1.8076,-.6188;-1.9216,.4265,-.0175;-3.6827,-1.316,-.9776;-3.1475,.828,-.4247;-4.0969,-.024,-.8995;1.863,-2.721,-2.4388;2.5545,-1.6473,-2.9141;1.012,-2.6443,-1.3934;2.27,-.4861,-2.2678;.755,-1.5019,-.722;1.3849,-.3087,-1.2365;.4479,-4.5949,-1.7671;-.6953,-3.6627,-.9266;-.0752,1.2909,.0226;-1.3571,2.4016,.1073;-.457,-2.4511,.7196;3.2594,.012,3.2293;2.4177,-.853,1.1059;-.7313,.1309,4.7806;-1.5848,-.7417,2.6527;2.728,.3518,-2.6126;2.0195,-3.6085,-2.9065;-3.4043,1.8088,-.3676;-4.3428,-1.9873,-1.3565;-.9809,1.5078,1.4542;.7037,-4.2605,-.1688; 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 4409 RIJ-COSX (HFX calculated with COS-X)) on IntName 3b-f-cation_methanol__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 194 Dim 727 ENuc 2573.0577679861 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 3.601e-07 Time for diagonalization 0.072 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.060 sec Total time needed 0.135 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 22 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 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:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.4,17.4,22.1,23.1,24.1,25.1/rA:41nS1S1HN4N4O1O1CC3C3C3C3C3C3C3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHHH/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;s24;s21;s19;s18;s5;s4;/rC:3.6208,-1.7565,-4.1651;-5.6013,.4788,-1.3482;1.6992,.5265,5.0846;.3414,-3.8719,-1.0489;-1.0495,1.4778,.4286;1.1801,.8321,-.8205;-2.2035,-2.9982,-.8066;-.2085,-1.4265,.4319;2.1932,-.1413,3.1042;1.7116,-.6246,1.8957;1.3211,.144,4.1432;.3496,-.8248,1.71;-.0389,-.0729,3.9714;-.5203,-.5609,2.7664;-1.5258,-.8623,-.0404;-2.456,-1.8076,-.6188;-1.9216,.4265,-.0175;-3.6827,-1.316,-.9776;-3.1475,.828,-.4247;-4.0969,-.024,-.8995;1.863,-2.721,-2.4388;2.5545,-1.6473,-2.9141;1.012,-2.6443,-1.3934;2.27,-.4861,-2.2678;.755,-1.5019,-.722;1.3849,-.3087,-1.2365;.4479,-4.5949,-1.7671;-.6953,-3.6627,-.9266;-.0752,1.2909,.0226;-1.3571,2.4016,.1073;-.457,-2.4511,.7196;3.2594,.012,3.2293;2.4177,-.853,1.1059;-.7313,.1309,4.7806;-1.5848,-.7417,2.6527;2.728,.3518,-2.6126;2.0195,-3.6085,-2.9065;-3.4043,1.8088,-.3676;-4.3428,-1.9873,-1.3565;-.9809,1.5078,1.4542;.7037,-4.2605,-.1688; 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 2142 GEPOL Volume 2620.9983 GEPOL Surface-area 1341.7780 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -1855.06717989 2573.05776799 -4428.12494787 -7604.22770338 3176.10275551 -0.37335651 -3703.09435074 1848.02717085 2.00380947 97.000113829880 97.000113829880 194.000227659759 -141.588974040466 -6.797215329379 -148.386189369845 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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37.1144 37.2369 37.4582 37.6619 37.9139 38.0547 38.2944 38.3517 38.5783 38.7309 38.8563 39.0305 39.1869 39.3514 39.5286 39.8682 39.9330 40.1639 40.3371 40.4046 40.7932 40.9208 41.1463 41.4008 41.5451 41.5935 41.7409 41.9481 42.1030 42.3965 42.4156 42.5218 42.7881 42.8155 43.0635 43.2398 43.3255 43.4816 43.5601 43.7463 43.9697 44.0985 44.3724 44.5107 44.7485 44.8649 45.1484 45.4597 45.7294 45.8538 45.9174 46.0041 46.0744 46.1229 46.2582 46.4650 46.9359 47.0811 47.1461 47.2263 47.4422 47.7405 47.7786 47.9905 48.1352 48.5180 48.6595 48.7923 48.8926 49.0612 49.3187 49.3771 49.5452 49.6367 49.8338 49.9722 50.3368 50.4269 50.6683 50.8921 51.0034 51.2341 51.7788 51.9283 52.0953 52.1537 52.4630 52.5782 52.6902 52.8585 52.9254 53.0912 53.5155 53.8074 54.1061 54.1688 54.3019 54.4105 54.8103 54.9301 54.9458 55.2454 55.4120 55.4942 55.6789 55.8504 56.1237 56.3338 56.6593 56.8039 56.9028 57.0587 57.2652 57.3331 57.4342 57.6202 57.8779 57.9589 58.1452 58.4761 58.6599 58.8504 58.8932 59.1496 59.3934 59.4828 59.7683 59.9766 60.1383 60.3889 60.6703 60.7524 60.9409 61.1313 61.3391 61.9272 62.0061 62.2130 62.3472 62.5733 62.8013 62.9292 63.0701 63.4539 63.5840 63.7670 64.2028 64.3110 64.6195 64.9036 64.9764 65.3862 65.6837 65.8486 66.1749 66.4116 66.5096 66.8729 67.1034 67.2332 67.2984 67.5576 67.6340 67.7841 68.1029 68.2576 68.5210 68.7516 68.9771 69.1418 69.3999 69.5431 69.7307 69.9759 70.3207 70.4504 70.7364 70.8603 71.0795 71.6576 71.7043 72.0832 72.3569 72.6170 72.7501 73.4460 73.6997 74.1235 74.2642 74.5863 74.8338 75.9751 76.3038 76.6075 77.0103 77.9820 78.5292 79.0978 79.4111 79.6575 79.9036 81.0289 81.0775 81.4420 82.2093 82.6116 83.4728 84.0646 84.4685 84.5861 84.8455 85.5064 86.1725 87.0184 87.4449 88.0798 88.8719 89.3867 90.7252 90.7779 92.7887 93.5214 93.8155 94.2550 94.8151 95.2897 95.7914 96.4652 97.2775 97.4882 97.6579 98.4496 99.3017 99.9667 100.9703 101.7836 103.7860 104.2017 105.0989 107.1580 109.2752 110.3628 125.7521 129.8133 134.4177 139.2991 2.0000000 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 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 H H H H H H -0.214268 -0.220800 -0.621460 -0.644965 -0.661765 -1.041906 -1.005613 1.200125 -0.268305 0.968379 0.625481 1.964195 -0.264674 0.700482 1.356859 0.810426 0.542101 -0.563673 -0.374787 0.442172 -0.490753 0.381893 1.402121 -0.390740 0.189459 0.120460 0.291074 0.259759 0.264530 0.294902 -0.488593 -0.705773 -0.945502 -0.697682 -1.010161 0.032379 0.015258 -0.013698 0.058575 0.372422 0.332068 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 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 H H H H H H 0.565759 0.560392 0.018270 0.537393 0.530062 0.167800 0.155109 -0.060975 0.020663 0.056235 0.011049 -0.144499 0.020229 0.046388 -0.001197 -0.257341 -0.069406 0.183050 0.183967 -0.692223 0.185979 -0.691180 -0.059227 0.185682 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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 1.8688 0.1359 1.8280 0.1888 0.1964 -0.2324 -0.1200 -1.2777 1.0449 0.2918 0.9078 1.1949 1.0224 0.1460 0.5111 0.1298 -0.7446 -0.2068 -0.1197 1.2234 0.9404 0.9704 0.5464 -0.1209 -0.1344 0.1518 -0.1644 -0.4447 1.2918 -0.2144 1.1590 0.2504 0.7417 -1.8710 -0.2060 2.6395 0.9445 -1.7798 1.0634 -0.2850 -0.5335 0.1035 0.5394 0.1247 1.3332 -0.6744 0.1338 -0.1052 0.2190 -0.4985 -1.0881 1.4153 1.7791 -1.8522 -0.1490 0.1904 -0.2748 0.7419 0.1472 -0.5923 2.1512 -1.4718 0.3016 0.1104 -0.2924 -0.2581 0.3974 0.5784 -1.4718 -0.3802 0.8452 1.7193 -0.5041 0.1289 -0.1092 0.1888 0.1062 -0.1526 -1.9323 0.8794 -0.2548 -0.3101 0.4381 1.3109 0.4193 1.4159 -0.3608 -0.1521 0.3903 0.2373 -0.1051 -0.1130 -0.1665 1.0586 0.2092 -0.1088 0.1241 -0.2800 0.4775 -1.2985 -1.2087 -1.1102 0.4285 0.1813 0.4078 0.5387 -0.4153 0.1272 0.3297 -0.2676 0.1819 0.1757 0.1986 -0.5275 0.3944 -0.2135 0.1158 0.1055 -0.1206 -0.2414 -0.2508 0.4722 0.1191 -0.5347 0.3059 -0.3159 -0.3750 0.8722 1.1450 0.9427 1.2007 -0.1118 0.9811 0.4032 0.3420 1.2082 -0.2383 0.9021 0.1532 -0.1531 -0.1195 -3.8934 -1.2089 -0.6077 -0.3237 -0.2742 -0.3510 -0.4794 -0.2825 1.1993 1.1356 1.1967 0.4264 0.7069 0.1899 0.1656 0.2244 0.3097 0.1356 0.6563 -0.1864 0.1204 0 21 1 16 1 19 2 8 2 12 3 7 3 15 3 22 3 24 3 25 3 26 3 27 3 40 4 5 4 14 4 15 4 16 4 18 4 25 4 28 4 29 4 39 5 7 5 11 5 14 5 22 5 23 5 24 5 25 6 14 6 15 6 24 7 8 7 9 7 10 7 11 7 12 7 13 7 14 7 15 7 16 7 21 7 22 7 23 7 24 7 25 7 26 7 27 7 28 7 30 7 32 8 9 8 10 8 11 8 14 8 16 8 31 8 32 8 34 9 10 9 11 9 13 9 14 9 15 9 16 9 22 9 24 9 31 9 32 9 34 10 11 10 12 10 13 10 14 10 25 10 31 10 33 10 34 11 12 11 13 11 24 11 25 11 30 11 32 11 34 12 13 12 14 12 15 12 16 12 24 12 25 12 31 12 33 12 34 13 14 13 24 13 25 13 32 13 33 13 34 14 15 14 16 14 17 14 18 14 22 14 24 14 25 14 28 14 30 14 34 14 37 14 38 14 39 15 16 15 17 15 19 15 24 15 25 15 30 15 34 15 38 16 18 16 25 16 28 16 34 16 37 16 39 17 19 17 38 18 19 18 37 19 38 20 21 20 22 20 24 20 36 21 22 21 23 21 24 21 25 21 36 22 24 22 25 22 27 22 30 22 32 22 36 22 40 23 24 23 25 23 35 24 25 24 27 24 30 24 34 24 35 24 36 24 40 25 30 25 32 25 35 27 30 SINGLET 1 0.136278 94 94 94 94 95 95 a a a a a a 97 98 99 100 97 99 a a a a a a 0.473305 0.062480 0.188603 0.118443 0.107164 0.025280 -0.68797190 -0.24995997 -0.43428458 -0.34415544 -0.32735922 -0.15899655 2 0.136841 94 94 95 95 95 95 a a a a a a 97 99 97 98 99 100 a a a a a a 0.099079 0.017565 0.438737 0.113344 0.030147 0.281868 -0.31476799 -0.13253202 0.66237248 -0.33666603 0.17362931 -0.53091271 3 0.147464 93 96 96 a a a 98 97 99 a a a 0.049991 0.868845 0.020942 0.22358778 0.93211859 -0.14471199 4 0.152132 93 93 96 96 a a a a 97 99 98 100 a a a a 0.436641 0.046399 0.433918 0.018280 0.66078787 -0.21540513 0.65872474 -0.13520249 5 0.153729 92 94 94 94 94 95 95 95 96 a a a a a a a a a 97 97 98 99 100 97 98 99 98 a a a a a a a a a 0.012175 0.134860 0.209604 0.401284 0.075117 0.014625 0.020243 0.038891 0.060711 -0.11034133 0.36723335 0.45782510 -0.63347004 -0.27407445 0.12093367 0.14227923 -0.19720814 0.24639639 6 0.154749 94 94 94 95 95 95 95 96 a a a a a a a a 98 99 100 97 98 99 100 98 a a a a a a a a 0.010448 0.019718 0.021998 0.088009 0.312329 0.166300 0.347815 0.010291 -0.10221553 -0.14041925 0.14831813 -0.29666291 0.55886378 0.40779957 -0.58975851 -0.10144593 7 0.156415 92 93 93 94 94 96 96 a a a a a a a 97 97 98 98 99 97 98 a a a a a a a 0.106947 0.372501 0.043796 0.042470 0.022368 0.017271 0.340037 0.32702713 0.61032863 0.20927547 0.20608134 -0.14956088 -0.13141820 -0.58312657 8 0.161936 91 92 92 93 93 94 94 96 96 a a a a a a a a a 97 97 98 97 98 97 98 97 99 a a a a a a a a a 0.018710 0.055923 0.010043 0.030030 0.755790 0.012906 0.025875 0.044441 0.012672 -0.13678388 -0.23648060 0.10021621 -0.17329129 0.86936161 0.11360569 -0.16085769 -0.21081070 -0.11257087 9 0.164397 91 92 93 93 94 96 a a a a a a 97 97 97 98 98 98 a a a a a a 0.012277 0.729003 0.058591 0.036389 0.014794 0.098182 0.11080170 -0.85381676 0.24205638 -0.19075921 -0.12163167 -0.31333990 10 0.165750 94 94 95 95 95 95 a a a a a a 97 98 97 98 99 100 a a a a a a 0.039629 0.027578 0.309210 0.511210 0.020422 0.070858 -0.19906986 -0.16606519 0.55606687 0.71498945 -0.14290665 0.26619235 11 0.167536 91 92 92 93 94 94 94 95 95 a a a a a a a a a 97 97 98 98 97 98 99 97 98 a a a a a a a a a 0.373637 0.023192 0.041268 0.037137 0.105363 0.304738 0.038158 0.012292 0.012557 -0.61125843 0.15228912 0.20314535 -0.19270978 0.32459696 -0.55203057 -0.19534191 0.11086954 -0.11205734 12 0.167777 91 92 94 94 94 95 a a a a a a 97 97 97 98 99 98 a a a a a a 0.530111 0.021108 0.089976 0.276130 0.025847 0.013231 0.72808709 0.14528704 0.29995921 -0.52548080 -0.16076997 -0.11502485 13 0.171370 91 92 94 96 96 96 a a a a a a 97 98 98 97 99 100 a a a a a a 0.042862 0.662031 0.010043 0.019870 0.197272 0.011725 0.20703024 0.81365298 0.10021442 0.14096267 0.44415319 -0.10827990 14 0.175759 91 92 93 96 a a a a 98 98 98 99 a a a a 0.191348 0.232083 0.021021 0.510470 0.43743380 -0.48175000 0.14498665 0.71447199 15 0.177223 91 92 96 a a a 98 98 99 a a a 0.772322 0.015725 0.175826 -0.87881879 -0.12539781 0.41931558 16 0.181102 91 92 93 93 96 96 a a a a a a 98 99 99 100 99 100 a a a a a a 0.011459 0.012166 0.350309 0.015370 0.013086 0.550521 -0.10704807 0.11030114 0.59186883 0.12397609 -0.11439208 -0.74197126 17 0.184668 92 92 93 93 93 94 94 96 96 a a a a a a a a a 99 100 97 99 100 99 100 99 100 a a a a a a a a a 0.053169 0.011051 0.036458 0.434821 0.073446 0.022598 0.016496 0.012577 0.249178 -0.23058480 0.10512326 -0.19093871 -0.65940968 0.27100861 0.15032502 -0.12843612 -0.11214621 -0.49917716 18 0.185352 94 94 95 95 a a a a 99 100 99 100 a a a a 0.057440 0.017248 0.676559 0.224790 0.23966725 0.13133111 -0.82253222 -0.47412046 19 0.186831 92 93 93 94 96 a a a a a 99 99 100 100 100 a a a a a 0.013721 0.023127 0.709702 0.102357 0.084878 -0.11713869 -0.15207567 -0.84243808 0.31993290 -0.29133817 20 0.187887 93 93 94 94 95 a a a a a 99 100 99 100 100 a a a a a 0.019234 0.124651 0.175824 0.594336 0.048953 0.13868501 -0.35305934 0.41931358 -0.77093219 -0.22125222 21 0.191934 91 92 92 93 a a a a 99 97 99 99 a a a a 0.030090 0.013845 0.827332 0.044398 -0.17346331 0.11766529 0.90957767 -0.21070939 22 0.194873 91 91 92 92 92 a a a a a 99 101 99 100 101 a a a a a 0.823937 0.015327 0.017170 0.045337 0.022541 -0.90770998 -0.12380053 -0.13103533 0.21292439 0.15013597 23 0.196725 90 91 92 a a a 97 99 100 a a a 0.045837 0.062435 0.851780 0.21409605 -0.24986961 -0.92291913 24 0.198662 91 91 91 91 92 92 92 93 93 96 96 a a a a a a a a a a a 99 100 101 102 99 101 102 101 102 101 102 a a a a a a a a a a a 0.042459 0.500078 0.100147 0.059168 0.018947 0.090860 0.053361 0.012598 0.047980 0.014169 0.019520 0.20605471 0.70716195 -0.31646026 -0.24324527 0.13764739 0.30143062 -0.23100076 0.11224126 -0.21904261 -0.11903508 0.13971460 25 0.201103 91 91 91 91 92 92 93 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