Orca 5.0.4 RELEASE 1 2 3 4 5 6 35s16p2d 35s16p2d 18s5p2d 18s5p2d 18s5p2d 5s2p 5s4p2d 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 S S Cl 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 6 6 6 6 6 6 6 6 6 395.7824999999999 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:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,19.2,20.2,21.2,22.2,23.1,24.1,25.1,26.1/rA:35nS1S1ClNNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHH/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:4.1621,-1.829,-3.8428;-5.926,.2586,-.6313;1.8112,.4776,5.7053;.2762,-3.6729,-1.36;-1.1448,1.4523,-.0109;1.56,.8477,-.5725;-2.3424,-3.1502,-.2147;-.202,-1.3441,.2721;2.1387,-.445,3.157;1.6743,-.8195,1.9054;1.2306,-.0063,4.1044;.3153,-.7817,1.5822;-.1193,.0725,3.8201;-.5609,-.3098,2.5606;-1.6194,-.9092,-.059;-2.634,-1.912,-.2319;-2.0375,.4098,-.1718;-3.9326,-1.5222,-.4041;-3.3159,.772,-.3772;-4.2186,-.2225,-.4544;2.0114,-2.6752,-2.5006;2.8266,-1.6193,-2.6821;1.0548,-2.5394,-1.5694;2.7054,-.4486,-2.0609;.8511,-1.3834,-.8248;1.702,-.2758,-1.1477;.3439,-4.2817,-2.1608;-.6834,-3.5155,-1.0235;-.1545,1.2596,-.2305;-1.519,2.304,-.3981;-.3619,-2.4009,.5398;3.1984,-.4748,3.3869;2.3721,-1.1449,1.1424;-.8176,.4379,4.5655;-1.6138,-.2435,2.308; 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 4264 RIJ-COSX (HFX calculated with COS-X)) on IntName 3a-f-anion__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 210 Dim 691 ENuc 2659.5268384145 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 7.259e-07 Time for diagonalization 0.074 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.128 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 %tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 395.7824999999999 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59.6355 59.7289 59.8737 60.3136 60.4016 60.4953 60.8369 60.9706 61.1532 61.4063 61.6596 61.8629 62.1655 62.2667 62.5207 62.5710 62.8190 62.8964 63.1111 63.3803 63.4708 63.6917 63.9582 64.2886 64.3289 64.4015 64.6129 65.0251 65.2550 65.5951 65.7296 65.8485 66.0686 66.2655 66.4789 66.6937 66.8326 67.0355 67.2371 67.4631 67.9440 68.1703 68.3908 68.5699 68.7106 68.8666 69.0569 69.2449 69.7263 69.8410 69.9490 70.2997 70.6271 70.9151 71.0215 71.1677 71.2354 71.8303 72.0744 72.2478 72.4983 72.7901 73.0245 73.4224 73.5120 73.7438 73.9289 73.9503 74.2944 74.9186 75.0439 75.4863 75.8022 75.8872 76.0990 76.1868 76.4600 77.0975 77.4438 77.5957 77.8132 78.1056 78.3815 78.4495 78.5487 79.0313 79.0974 79.6084 79.8196 79.9888 80.4020 80.6366 80.6966 80.9124 81.2602 81.3365 81.5141 81.7204 82.2083 82.3253 82.8560 83.0006 83.0535 83.5450 83.5673 84.2189 84.6593 85.1997 85.4959 86.6467 86.8215 87.1434 87.6200 87.9763 88.3276 88.8668 89.0186 89.4792 90.7487 91.5386 92.0408 92.6989 92.9201 93.3404 93.5289 93.6783 93.9922 95.0980 95.3944 96.5442 96.8872 97.8697 98.0688 98.7287 99.6174 100.2971 101.1950 102.5095 103.2196 104.7300 105.7813 106.8070 107.5485 107.8251 108.3372 109.1601 109.8516 111.4988 111.8325 112.0826 112.6608 113.7507 116.6538 117.0467 117.6512 118.4929 119.3654 125.4553 130.6491 133.4171 146.7814 -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 Cl 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 -0.873579 -0.872842 -0.497561 -0.159743 -0.143319 -1.098753 -1.061626 1.212174 -0.166344 1.183118 0.072602 0.808076 -0.148418 1.318254 0.687998 0.527235 0.028569 -0.592455 -0.603157 0.064614 -0.613108 0.133885 0.052678 -0.622120 1.018044 0.522629 -0.091919 -0.087541 -0.071681 -0.100505 -0.400287 -0.726199 -0.979154 -0.738145 -0.981421 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 Cl 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 -0.058625 -0.061933 0.430899 0.260674 0.274795 0.004949 -0.024274 -0.105431 -0.054293 0.060878 -0.589731 -0.108390 -0.056026 0.063284 -0.098530 -0.475335 -0.360696 -0.015747 -0.011492 -0.866771 -0.013068 -0.866022 -0.345051 -0.011219 -0.091097 -0.485770 -0.068916 -0.133576 -0.133048 -0.064075 0.016181 -0.017779 0.010775 -0.017855 0.012315 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 Cl 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 16.8736 16.8728 17.4976 7.1597 7.1433 9.0988 9.0616 4.7878 6.1663 4.8169 5.9274 5.1919 6.1484 4.6817 5.3120 5.4728 5.9714 7.5925 7.6032 5.9354 7.6131 5.8661 5.9473 7.6221 4.9820 5.4774 1.0919 1.0875 1.0717 1.1005 1.4003 1.7262 1.9792 1.7381 1.9814 16.0000 16.0000 17.0000 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 -0.8736 -0.8728 -0.4976 -0.1597 -0.1433 -1.0988 -1.0616 1.2122 -0.1663 1.1831 0.0726 0.8081 -0.1484 1.3183 0.6880 0.5272 0.0286 -0.5925 -0.6032 0.0646 -0.6131 0.1339 0.0527 -0.6221 1.0180 0.5226 -0.0919 -0.0875 -0.0717 -0.1005 -0.4003 -0.7262 -0.9792 -0.7381 -0.9814 0.8151 0.8055 0.3581 2.6950 2.7737 1.3389 1.2171 1.7176 2.4454 -2.5514 2.2684 5.3736 2.2981 -2.4840 2.8309 1.0034 1.1723 1.9706 2.0816 2.8921 2.1512 2.8505 -0.5688 1.9614 1.4440 1.8355 0.9936 1.0814 1.0091 0.9961 0.7863 0.4285 -0.2161 0.4278 -0.2477 0.8151 0.8055 0.3581 2.6950 2.7737 1.3389 1.2171 1.7176 2.4454 -2.5514 2.2684 5.3736 2.2981 -2.4840 2.8309 1.0034 1.1723 1.9706 2.0816 2.8921 2.1512 2.8505 -0.5688 1.9614 1.4440 1.8355 0.9936 1.0814 1.0091 0.9961 0.7863 0.4285 -0.2161 0.4278 -0.2477 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 -0.1336 0.9040 -0.1796 0.1560 0.1598 -0.1663 -0.1799 0.9234 -0.2169 0.2830 0.3060 -0.2249 0.2764 0.8528 -0.2236 0.9861 1.0800 0.2636 -0.1615 -0.2335 0.8850 -0.1725 1.0872 1.0131 0.3985 -0.1203 -0.1191 0.1312 -0.2925 0.2048 -0.1951 -0.1148 1.1613 0.1942 1.1187 -0.1460 0.1214 0.1678 0.4601 -1.6180 2.1444 0.3619 -1.1066 0.9515 -0.7718 -0.5132 1.4302 -0.2963 0.1234 0.6412 0.1592 -0.4546 -0.4502 2.0557 1.0546 -2.2590 0.3381 0.1305 -0.5701 0.8512 0.1031 0.2563 -0.9758 1.2765 -1.5136 0.1964 0.1956 -2.5029 1.3958 1.1545 -0.9302 0.6382 -0.5309 0.6258 -0.5449 -2.3170 1.0307 -0.1365 -0.1706 0.2657 2.0410 1.9895 1.9435 0.1842 0.1542 0.1238 0.2506 -0.6245 0.8804 -0.1786 0.1952 0.1150 0.3097 -2.5862 -0.1852 0.2158 0.4643 0.2500 0.1759 0.3494 0.2584 0.1739 -0.1739 0.2581 0.1990 0.5319 -0.3901 0.1073 -0.1683 0.6751 -0.2064 -0.2198 0.1644 1.1845 1.2664 1.2414 0.6156 0.1831 0.2580 -0.4597 1.2149 0.2063 -0.1990 -0.1722 -1.1899 0.1572 -0.1073 -0.1995 0.5309 0.4739 -0.2160 -0.1813 0.1759 -0.1195 0.3324 0.1282 0 20 0 21 0 23 0 24 1 14 1 17 1 18 1 19 2 8 2 9 2 10 2 12 2 13 3 22 3 24 3 26 3 27 4 7 4 13 4 14 4 16 4 18 4 28 4 29 5 7 5 9 5 11 5 13 5 14 5 16 5 23 5 24 5 25 5 28 6 15 6 17 6 22 6 27 7 8 7 9 7 11 7 12 7 13 7 14 7 16 7 22 7 24 7 25 7 27 7 28 7 30 7 32 7 34 8 9 8 10 8 11 8 12 8 25 8 31 8 32 8 33 8 34 9 10 9 11 9 13 9 14 9 31 9 32 10 11 10 12 10 13 10 31 10 32 10 33 10 34 11 12 11 13 11 25 11 28 11 30 11 32 11 34 12 13 12 15 12 16 12 31 12 32 12 33 12 34 13 15 13 24 13 25 13 33 13 34 14 15 14 16 14 17 14 18 14 19 14 22 14 24 14 25 14 28 14 30 14 34 15 17 15 19 15 24 16 17 16 18 16 19 16 28 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 25 22 27 22 30 23 24 23 25 24 27 24 28 24 30 25 28 25 32 27 30 SINGLET 1 0.012144 104 a 105 a 0.993097 -0.99654237 2 0.022228 101 103 103 a a a 105 105 106 a a a 0.013606 0.963988 0.012603 0.11664600 -0.98182894 -0.11226373 3 0.023239 101 103 104 a a a 105 105 106 a a a 0.835266 0.019208 0.131954 0.91392873 0.13859145 0.36325504 4 0.024068 102 102 a a 105 106 a a 0.976040 0.012525 -0.98794715 0.11191459 5 0.027347 101 104 a a 105 106 a a 0.141535 0.851397 0.37621154 -0.92271195 6 0.036983 101 103 103 a a a 106 105 106 a a a 0.019286 0.013434 0.949441 0.13887509 0.11590593 -0.97439274 7 0.037847 100 101 103 104 a a a a 105 106 106 107 a a a a 0.018842 0.870519 0.023475 0.074755 0.13726556 -0.93301629 -0.15321581 -0.27341311 8 0.038815 102 102 a a 105 106 a a 0.013220 0.970835 0.11497734 0.98530944 9 0.042730 100 101 104 a a a 105 106 107 a a a 0.101962 0.052145 0.834819 -0.31931506 0.22835245 -0.91368457 10 0.043443 100 101 104 a a a 105 106 107 a a a 0.861688 0.047406 0.075883 -0.92827144 -0.21772833 0.27546948 11 0.047139 99 100 a a 105 106 a a 0.976339 0.010339 -0.98809886 -0.10167947 12 0.052985 101 103 103 a a a 107 106 107 a a a 0.011490 0.010065 0.970199 0.10719192 0.10032350 -0.98498659 13 0.054055 100 101 102 103 a a a a 106 107 107 107 a a a a 0.030072 0.911272 0.032419 0.013055 0.17341141 -0.95460544 -0.18005367 -0.11425755 14 0.054796 101 102 a a 107 107 a a 0.032744 0.950488 0.18095247 -0.97492959 15 0.058107 99 99 100 101 a a a a 105 106 106 107 a a a a 0.010045 0.011160 0.928465 0.031562 -0.10022227 -0.10564223 0.96356888 0.17765666 16 0.059723 98 99 a a 105 106 a a 0.955151 0.020037 -0.97731817 -0.14155370 17 0.061812 96 98 99 100 a a a a 105 105 106 106 a a a a 0.050509 0.023522 0.896665 0.012068 0.22474288 0.15336970 -0.94692422 -0.10985584 18 0.064101 96 97 98 99 a a a a 105 105 106 106 a a a a 0.688598 0.245351 0.010980 0.035045 -0.82981788 -0.49532959 0.10478674 -0.18720263 19 0.064506 96 97 99 a a a 105 105 106 a a a 0.236974 0.724272 0.018886 0.48679982 -0.85104157 0.13742541 20 0.064769 101 104 a a 108 108 a a 0.034547 0.941383 0.18586831 -0.97024878 21 0.069326 93 95 104 a a a 105 105 109 a a a 0.010069 0.889532 0.069246 -0.10034501 0.94315027 0.26314573 22 0.069499 95 101 101 104 a a a a 105 108 110 109 a a a a 0.070894 0.022125 0.010299 0.853185 0.26625918 0.14874566 0.10148183 -0.92367994 23 0.071367 94 95 a a 105 105 a a 0.970120 0.010478 -0.98494647 -0.10235984 24 0.072826 101 101 101 101 102 104 104 104 a a a a a a a a 108 109 110 113 108 110 111 113 a a a a a a a a 0.011352 0.027815 0.018971 0.015275 0.016996 0.813047 0.012317 0.019188 -0.10654712 -0.16677962 0.13773523 0.12359107 0.13036845 0.90169107 0.11098285 0.13852005 25 0.073083 100 102 102 102 102 102 102 104 a a a a a a a a 107 108 109 111 112 113 115 110 a a a a a a a a 0.011700 0.751296 0.053675 0.046980 0.024585 0.033756 0.031742 0.018721 0.10816580 -0.86677358 -0.23167846 -0.21674980 0.15679712 0.18372856 -0.17816190 0.13682407 26 0.073512 98 99 100 a a a 106 107 107 a a a 0.010539 0.015531 0.921528 -0.10266025 -0.12462200 0.95996257 27 0.074368 93 97 98 a a a 105 105 106 a a a 0.553314 0.010636 0.404490 0.74385064 0.10313107 0.63599521 28 0.074737 93 95 97 98 100 a a a a a 105 105 106 106 107 a a a a a 0.392017 0.011824 0.017199 0.528840 0.013829 0.62611267 0.10873895 -0.13114565 -0.72721375 -0.11759804 29 0.075519 103 103 103 103 103 103 103 103 104 a a a a a a a a a 108 109 110 111 113 114 115 116 110 a a a a a a a a a 0.018533 0.230344 0.285211 0.058417 0.201176 0.073422 0.060379 0.024421 0.010100 -0.13613527 0.47994215 -0.53405191 -0.24169581 -0.44852661 0.27096484 -0.24572075 0.15627314 -0.10049743 30 0.076534 101 101 101 101 101 103 104 104 104 104 104 104 104 a a a a a a a a a a a a a 108 111 112 113 115 108 108 109 110 111 112 113 115 a a a a a a a a a a a a a 0.567336 0.023884 0.012192 0.020039 0.010578 0.041749 0.037512 0.022848 0.019766 0.131505 0.021046 0.024596 0.019031 0.75321719 0.15454606 -0.11041961 -0.14155774 0.10284821 -0.20432665 0.19368070 0.15115632 0.14059272 -0.36263564 0.14507164 0.15683132 -0.13795131 31 0.077241 96 98 99 100 a a a a 106 106 107 107 a a a a 0.070727 0.013592 0.868546 0.015979 -0.26594540 -0.11658448 0.93195816 0.12640915 32 0.077880 100 104 104 a a a 112 111 112 a a a 0.014408 0.215956 0.708483 -0.12003442 -0.46471025 -0.84171459 33 0.078388 101 103 103 103 103 104 a a a a a a 108 108 109 111 113 113 a a a a a a 0.048333 0.798264 0.017647 0.018270 0.018768 0.034148 0.21984724 0.89345603 -0.13284303 -0.13516633 -0.13699688 0.18479256 34 0.078682 96 101 101 101 101 103 104 104 104 104 104 104 a a a a a a a a a a a a 106 108 110 113 114 108 110 111 112 113 114 115 a a a a a a a a a a a a 0.012310 0.069065 0.014711 0.094168 0.040412 0.075150 0.047592 0.215803 0.113574 0.142357 0.045158 0.049778 0.11095111 -0.26280305 -0.12128723 -0.30686777 0.20102633 0.27413530 0.21815542 -0.46454593 0.33700736 -0.37730288 0.21250347 -0.22310944 35 0.078963 96 97 99 a a a 106 106 107 a a a 0.556924 0.358507 0.043074 -0.74627317 -0.59875493 -0.20754204 36 0.079388 93 96 97 99 a a a a 105 106 106 107 a a a a 0.019102 0.322760 0.590592 0.037060 0.13820854 -0.56811991 0.76849965 -0.19250883 37 0.079426 101 101 101 101 102 102 102 102 104 104 104 104 104 a a a a a a a a a a a a a 108 111 112 115 108 111 113 115 110 111 112 113 114 a a a a a a a a a a a a a 0.211119 0.109894 0.038714 0.059410 0.014424 0.019122 0.010623 0.012735 0.012859 0.072436 0.010243 0.272793 0.065141 0.45947726 -0.33150306 0.19675823 -0.24374216 -0.12009969 0.13828243 -0.10306976 0.11284853 0.11339925 0.26913862 -0.10120867 -0.52229550 0.25522642 38 0.080280 102 102 102 102 102 102 104 104 a a a a a a a a 108 111 112 113 114 115 111 113 a a a a a a a a 0.153403 0.267218 0.128769 0.142201 0.040314 0.158734 0.017943 0.017755 -0.39166731 0.51693170 -0.35884345 -0.37709564 0.20078315 0.39841461 -0.13395205 0.13324741 39 0.081374 103 103 103 103 103 103 103 a a a a a a a 108 109 111 113 114 115 116 a a a a a a a 0.045257 0.560751 0.057840 0.170566 0.066507 0.028121 0.016843 -0.21273582 -0.74883325 -0.24049899 -0.41299582 0.25788887 -0.16769372 0.12978180 40 0.082982 101 104 104 104 a a a a 109 110 111 112 a a a a 0.880866 0.022898 0.020795 0.024984 -0.93854435 -0.15131984 -0.14420329 0.15806195 41 0.084186 95 a 106 a 0.964688 -0.98218548 42 0.084447 102 102 102 102 a a a a 108 109 110 111 a a a a 0.036671 0.897955 0.015533 0.020865 0.19149664 -0.94760486 -0.12463148 0.14444683 43 0.085924 103 103 103 103 103 103 103 103 a a a a a a a a 109 110 111 112 113 114 115 116 a a a a a a a a 0.160743 0.674673 0.012848 0.018218 0.050864 0.033254 0.017303 0.010943 -0.40092766 -0.82138498 0.11335015 -0.13497572 0.22552945 -0.18235643 0.13154259 -0.10461089 44 0.086255 94 a 106 a 0.972507 0.98615786 45 0.087057 101 101 101 101 101 104 104 104 104 104 a a a a a a a a a a 109 110 113 115 116 111 112 113 114 115 a a a a a a a a a a 0.028163 0.067528 0.057271 0.012814 0.039168 0.137051 0.016060 0.035808 0.122004 0.440103 -0.16781911 0.25986171 -0.23931432 0.11319929 0.19790813 0.37020359 -0.12672704 0.18923082 0.34929058 -0.66340282 46 0.087267 101 104 104 104 104 a a a a a 110 110 111 113 115 a a a a a 0.826162 0.011450 0.046160 0.020770 0.032679 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