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 S S N N O O C C C S C C C C C N N C N C C N C C H H H H H H H H 1 1 2 2 3 3 4 4 4 1 4 4 4 4 4 2 2 4 2 4 4 2 4 4 5 5 5 5 5 5 5 5 368.3730999999999 AuxInfo=1/0/N:9,8,12,11,7,13,23,15,21,14,24,18,20,4,3,17,19,16,22,6,5,2,1,10/E:(6,7)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)/CRV:1.3,2.3,3.3,4.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,16.2,17.2,18.2,19.2,20.1,21.1,22.1,23.1/rA:32nS1S1NNO1O1CC3C3SC3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHH/rB:;;;;;;;s8;s8;s7s9;s10s11;s7;s6s13;s4s13;s14;s15;s2s16s17;;s1s19;s3s19;s20;s7s21;s5s22s23;s3;s3;s4;s4;s7;s8;s9;s12;/rC:4.1303,-2.1222,-3.8287;-5.9009,.4382,-.536;.1857,-3.6811,-1.2439;-1.0684,1.5314,-.2046;1.6308,.8297,-.7159;-2.3934,-3.0412,-.0382;-.189,-1.2678,.2767;2.0063,-.1434,3.1276;1.7518,-.6659,1.898;.5635,.452,3.8505;.374,-.6229,1.5239;-.3779,-.0311,2.496;-1.6056,-.8155,-.0392;-2.6518,-1.7978,-.1132;-1.9909,.5042,-.2374;-3.9468,-1.3819,-.2601;-3.2676,.8878,-.4248;-4.1982,-.0815,-.3923;1.9464,-2.8088,-2.4471;2.8011,-1.797,-2.6829;1.0008,-2.5876,-1.5191;2.7265,-.5909,-2.1265;.8441,-1.3878,-.8361;1.7319,-.3307,-1.2218;.2183,-4.3319,-2.013;-.7595,-3.4799,-.8918;-.0848,1.2948,-.406;-1.4273,2.3499,-.6691;-.3579,-2.3025,.6078;2.9604,-.0287,3.6239;2.5082,-1.0588,1.2304;-1.4387,.1663,2.4537; 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 3931 RIJ-COSX (HFX calculated with COS-X)) on IntName 3j-f-anion__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 196 Dim 636 ENuc 2416.4811756070 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 8.479e-07 Time for diagonalization 0.067 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.045 sec Total time needed 0.115 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end -4 1 maxcore 10000 %tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 368.3730999999999 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-0.094892 -0.478550 -0.359930 -0.017777 -0.013868 -0.867269 -0.014864 -0.866699 -0.346678 -0.013531 -0.089928 -0.486675 -0.070058 -0.131532 -0.133055 -0.066133 0.010968 -0.090622 0.006825 -0.040119 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 S S N N O O C C C S C C C C C N N C N C C N C C H H H H H H H H 16.8822 16.8764 7.1545 7.1328 9.0876 9.0480 5.3284 6.4742 4.8191 16.2047 5.0273 5.8490 5.0482 5.5351 5.9885 7.5983 7.6188 5.9329 7.6091 5.8850 6.0387 7.6299 4.8011 5.4367 1.0975 1.0853 1.0636 1.1211 1.4234 1.6348 1.7552 1.8126 16.0000 16.0000 7.0000 7.0000 8.0000 8.0000 6.0000 6.0000 6.0000 16.0000 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 -0.8822 -0.8764 -0.1545 -0.1328 -1.0876 -1.0480 0.6716 -0.4742 1.1809 -0.2047 0.9727 0.1510 0.9518 0.4649 0.0115 -0.5983 -0.6188 0.0671 -0.6091 0.1150 -0.0387 -0.6299 1.1989 0.5633 -0.0975 -0.0853 -0.0636 -0.1211 -0.4234 -0.6348 -0.7552 -0.8126 0.7818 0.7722 2.7107 2.7869 1.3409 1.2145 2.4792 2.9413 -0.4972 1.1955 2.9861 -0.2918 2.3695 1.0785 1.1345 1.9893 2.1336 2.9025 2.1675 2.8672 -0.3133 1.9554 1.1358 1.6151 1.0012 1.0724 0.9831 1.0055 0.7839 0.6953 0.2041 0.4529 0.7818 0.7722 2.7107 2.7869 1.3409 1.2145 2.4792 2.9413 -0.4972 1.1955 2.9861 -0.2918 2.3695 1.0785 1.1345 1.9893 2.1336 2.9025 2.1675 2.8672 -0.3133 1.9554 1.1358 1.6151 1.0012 1.0724 0.9831 1.0055 0.7839 0.6953 0.2041 0.4529 -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 -0.1356 0.8684 -0.1833 0.1405 0.1366 -0.1693 -0.1785 0.8964 0.1154 -0.1088 0.9026 -0.2620 1.0036 1.0711 0.2348 -0.1912 0.8766 -0.1596 1.0627 1.0271 0.3864 -0.1241 -0.2657 0.1715 -0.1944 1.1463 0.1947 1.1125 -0.1525 0.1057 0.1692 0.6126 -0.9937 0.2799 1.1833 -0.7989 1.1785 -0.1015 -0.7564 -0.4597 1.4277 -0.3404 0.1221 0.6174 -0.2430 1.3313 0.9448 -0.7427 -0.1270 0.5685 0.2505 -0.1086 0.5084 -0.8239 0.1156 0.1478 -0.5487 -0.1881 0.6285 -0.1849 -0.2210 0.4995 0.1314 0.1011 -0.1637 0.3272 0.3762 0.6257 0.6457 0.1407 -0.1131 -0.1820 0.1011 0.4237 0.2175 0.1131 0.3208 0.1505 0.2558 -0.1752 0.3454 0.5629 -0.3686 0.1270 -0.1612 0.6980 -0.2026 0.1156 -0.1901 0.1757 1.1976 1.2852 1.2733 0.6500 0.1889 0.2329 -0.4455 1.2318 0.1675 -0.2024 -0.1767 -1.1825 0.1968 -0.1953 0.5387 0.4362 -0.1399 -0.2353 -0.1696 0.2305 -0.1307 -0.1344 0.2012 0.1268 0 18 0 19 0 21 0 22 1 12 1 15 1 16 1 17 2 6 2 18 2 20 2 22 2 24 2 25 3 6 3 12 3 14 3 16 3 26 3 27 4 6 4 10 4 12 4 14 4 21 4 23 4 26 5 13 5 15 5 20 5 25 6 7 6 8 6 9 6 10 6 11 6 12 6 13 6 14 6 20 6 22 6 23 6 25 6 26 6 30 7 8 7 9 7 10 7 22 7 29 7 30 8 9 8 10 8 11 8 14 8 23 8 30 9 10 9 11 9 29 9 31 10 11 10 14 10 22 10 26 10 28 10 29 10 30 10 31 11 22 11 31 12 13 12 14 12 15 12 16 12 17 12 20 12 22 12 23 12 26 12 28 13 15 13 17 13 22 14 15 14 16 14 17 14 22 14 26 15 16 15 17 16 17 18 19 18 20 18 21 18 22 19 20 19 21 19 22 19 23 20 21 20 22 20 23 20 28 21 22 21 23 22 23 22 25 22 26 22 28 22 30 23 26 23 30 25 28 SINGLET 1 0.006934 97 a 98 a 0.990158 0.99506684 2 0.017632 94 95 a a 98 98 a a 0.023145 0.958009 -0.15213399 0.97877957 3 0.018653 94 96 a a 98 98 a a 0.657564 0.334306 -0.81090308 0.57819159 4 0.019147 94 95 96 a a a 98 98 98 a a a 0.316853 0.026280 0.655236 0.56289726 0.16211099 0.80946677 5 0.037548 92 93 a a 98 98 a a 0.153538 0.840101 -0.39183920 -0.91657029 6 0.040865 92 93 a a 98 98 a a 0.840897 0.153599 -0.91700417 0.39191675 7 0.043069 97 a 99 a 0.980678 -0.99029205 8 0.053105 96 96 a a 99 101 a a 0.972759 0.013120 -0.98628570 -0.11454229 9 0.053960 89 91 a a 98 98 a a 0.084858 0.896269 0.29130398 0.94671479 10 0.054831 95 97 a a 99 101 a a 0.947168 0.013694 -0.97322578 -0.11702126 11 0.056705 89 90 91 a a a 98 98 98 a a a 0.160952 0.762047 0.042313 -0.40118855 0.87295278 0.20570107 12 0.058297 94 a 99 a 0.986640 0.99329750 13 0.059261 89 90 91 a a a 98 98 98 a a a 0.735190 0.203040 0.051806 -0.85743207 -0.45059966 0.22760854 14 0.062664 86 87 88 89 a a a a 98 98 98 98 a a a a 0.023495 0.010443 0.940769 0.013634 -0.15328216 0.10219186 -0.96993241 -0.11676367 15 0.063269 95 97 a a 100 100 a a 0.047845 0.921294 -0.21873393 0.95984035 16 0.065119 86 87 a a 98 98 a a 0.049214 0.937779 -0.22184226 -0.96839001 17 0.066484 95 95 97 97 a a a a 99 100 101 102 a a a a 0.013229 0.010265 0.893220 0.029227 -0.11501607 0.10131854 0.94510318 0.17095999 18 0.067855 86 87 88 a a a 98 98 98 a a a 0.909674 0.045805 0.032298 0.95376820 -0.21402129 -0.17971651 19 0.071301 93 95 95 97 97 97 a a a a a a 99 101 103 101 102 103 a a a a a a 0.010273 0.044162 0.010505 0.041743 0.837316 0.010269 0.10135559 -0.21014690 0.10249180 0.20430996 -0.91504955 -0.10133712 20 0.071922 94 94 94 94 a a a a 100 103 104 105 a a a a 0.768716 0.119020 0.048842 0.035532 -0.87676476 0.34499335 -0.22100324 0.18849925 21 0.072816 96 96 96 96 96 96 96 97 97 a a a a a a a a a 99 100 101 102 103 104 105 102 103 a a a a a a a a a 0.010850 0.081924 0.425670 0.075878 0.060017 0.024920 0.245652 0.017435 0.011910 0.10416250 -0.28622295 -0.65243426 -0.27546005 -0.24498463 0.15786158 0.49563342 -0.13204034 0.10913125 22 0.073283 93 95 95 95 96 97 97 97 97 a a a a a a a a a 99 100 101 105 101 100 102 103 104 a a a a a a a a a 0.394803 0.247582 0.049781 0.025228 0.011008 0.018333 0.052588 0.121766 0.016512 -0.62833373 0.49757639 0.22311705 -0.15883418 0.10491998 0.13540037 -0.22931975 0.34894920 -0.12850058 23 0.074269 92 93 95 95 95 97 97 97 a a a a a a a a 99 99 100 103 105 100 103 104 a a a a a a a a 0.019035 0.517870 0.261646 0.017445 0.013708 0.019793 0.075375 0.023960 -0.13796892 0.71963156 0.51151392 -0.13208064 -0.11708230 0.14068882 0.27454498 -0.15479080 24 0.076404 93 93 95 95 95 95 96 97 97 97 97 a a a a a a a a a a a 99 105 100 101 103 105 100 100 102 103 105 a a a a a a a a a a a 0.029470 0.011892 0.153694 0.175504 0.012451 0.075917 0.029405 0.016588 0.022570 0.128528 0.279856 0.17166728 0.10905256 -0.39203873 0.41893201 0.11158355 -0.27552996 0.17148016 -0.12879305 -0.15023356 0.35850816 -0.52901461 25 0.077679 92 93 95 95 95 95 96 97 97 a a a a a a a a a 99 99 100 101 103 104 100 103 105 a a a a a a a a a 0.667618 0.011754 0.050049 0.015543 0.041970 0.013071 0.020041 0.013205 0.101294 -0.81707867 -0.10841630 -0.22371532 0.12467172 -0.20486556 0.11432771 0.14156682 0.11491379 0.31826736 26 0.077839 95 96 96 96 96 a a a a a 100 100 101 102 105 a a a a a 0.055751 0.821865 0.056364 0.016358 0.011392 0.23611699 0.90656764 -0.23741030 -0.12789898 0.10673098 27 0.077971 92 94 94 94 94 94 95 95 95 95 96 97 97 97 a a a a a a a a a a a a a a 99 100 101 103 104 105 100 103 104 107 100 103 104 105 a a a a a a a a a a a a a a 0.252129 0.041800 0.051739 0.063754 0.015236 0.016847 0.094146 0.081721 0.032794 0.011531 0.011014 0.072588 0.027173 0.155850 0.50212456 0.20444996 -0.22746205 0.25249524 -0.12343244 0.12979463 -0.30683156 -0.28586912 0.18109108 0.10738361 0.10494628 0.26942157 -0.16484305 0.39477806 28 0.078465 92 94 94 94 94 94 94 94 95 95 95 95 97 97 a a a a a a a a a a a a a a 99 100 101 102 103 104 105 107 100 101 103 104 103 105 a a a a a a a a a a a a a a 0.027738 0.093984 0.238440 0.028564 0.250438 0.054023 0.067439 0.011355 0.026609 0.018913 0.033568 0.011666 0.022028 0.054792 0.16654641 -0.30656843 0.48830306 -0.16900773 -0.50043788 0.23242752 -0.25969068 0.10655983 -0.16312399 0.13752570 -0.18321700 0.10800708 0.14841716 0.23407721 29 0.079839 93 95 95 95 95 95 96 96 96 96 97 97 97 97 97 a a a a a a a a a a a a a a a 99 100 101 102 104 105 101 102 103 105 103 104 105 106 107 a a a a a a a a a a a a a a a 0.012940 0.018424 0.380904 0.016268 0.010593 0.040709 0.113017 0.011762 0.016757 0.103855 0.016626 0.134322 0.013517 0.012185 0.033805 0.11375376 0.13573324 0.61717406 -0.12754714 -0.10292439 0.20176378 -0.33618003 -0.10845475 0.12944901 -0.32226539 -0.12894219 0.36649965 0.11626182 -0.11038793 0.18386177 30 0.080233 95 95 96 96 96 96 96 96 97 97 97 a a a a a a a a a a a 101 105 101 102 103 105 106 107 104 105 107 a a a a a a a a a a a 0.104095 0.048517 0.132312 0.131524 0.089785 0.313291 0.014488 0.026036 0.053393 0.017020 0.011536 0.32263707 0.22026566 0.36374760 0.36266185 -0.29964130 0.55972433 -0.12036697 0.16135701 0.23106920 0.13045921 0.10740531 31 0.081806 95 95 96 97 97 97 a a a a a a 101 102 102 102 103 104 a a a a a a 0.142868 0.238887 0.030304 0.010264 0.190130 0.325411 0.37797883 0.48876103 -0.17408148 -0.10131060 -0.43603884 -0.57044765 32 0.082232 94 94 94 94 94 94 95 96 96 a a a a a a a a a 100 101 103 104 105 107 102 101 102 a a a a a a a a a 0.025080 0.166903 0.017278 0.033372 0.027413 0.018070 0.012912 0.142479 0.479156 -0.15836755 -0.40853723 -0.13144448 0.18268010 -0.16556772 0.13442507 -0.11363070 0.37746446 -0.69221072 33 0.082391 94 94 94 94 94 94 94 94 95 96 96 97 a a a a a a a a a a a a 100 101 102 103 104 105 106 107 102 101 102 104 a a a a a a a a a a a a 0.046453 0.404756 0.020318 0.031981 0.063741 0.056741 0.015859 0.033949 0.020505 0.056722 0.192683 0.019526 -0.21552938 -0.63620404 0.14254209 -0.17883275 0.25246906 -0.23820430 -0.12593252 0.18425302 0.14319659 -0.23816302 0.43895630 -0.13973687 34 0.084778 95 97 97 97 97 97 a a a a a a 102 103 104 105 106 107 a a a a a a 0.612056 0.063525 0.252842 0.010499 0.015334 0.013166 0.78233998 0.25204261 0.50283375 0.10246227 0.12383115 -0.11474288 35 0.085586 93 97 97 a a a 106 106 107 a a a 0.011966 0.633963 0.318833 0.10939148 0.79621799 0.56465270 36 0.086767 94 94 94 a a a 101 102 104 a a a 0.079587 0.889808 0.010701 -0.28211236 -0.94329617 -0.10344392 37 0.089166 91 93 95 95 95 95 95 97 97 97 97 a a a a a a a a a a a 99 103 101 102 104 105 107 103 104 106 107 a a a a a a a a a a a 0.013085 0.015083 0.018301 0.039502 0.040485 0.093306 0.010357 0.165366 0.051008 0.167623 0.335266 0.11439147 -0.12281248 0.13527963 -0.19875032 0.20120923 -0.30546077 0.10177018 -0.40665211 0.22585002 0.40941728 -0.57902149 38 0.089899 90 91 a a 99 99 a a 0.055268 0.894575 0.23509218 0.94581961 39 0.092428 90 91 93 93 95 97 a a a a a a 99 99 100 101 103 105 a a a a a a 0.783188 0.062547 0.021254 0.011086 0.055054 0.013957 -0.88497932 0.25009332 0.14578889 0.10529202 -0.23463532 -0.11813892 40 0.093204 90 93 93 95 95 95 96 97 97 97 97 a a a a a a a a a a a 99 100 101 103 104 107 103 103 104 105 107 a a a a a a a a a a a 0.123531 0.121076 0.015067 0.469187 0.025858 0.011540 0.015931 0.032320 0.012481 0.102431 0.014248 0.35147046 0.34795979 0.12274735 -0.68497219 -0.16080413 -0.10742554 0.12621929 -0.17977795 0.11171751 -0.32004789 0.11936569 41 0.094336 93 95 95 96 a a a a 100 103 104 104 a a a a 0.708434 0.089328 0.124232 0.011391 0.84168529 0.29887807 0.35246527 -0.10672982 42 0.095021 92 93 95 95 96 96 96 97 97 a a a a a a a a a 100 100 103 104 102 103 104 105 107 a a a a a a a a a 0.014325 0.042840 0.018361 0.100003 0.024647 0.160890 0.525527 0.030398 0.019540 0.11968657 -0.20697753 -0.13550340 0.31623273 -0.15699247 -0.40111038 -0.72493260 -0.17434966 0.13978711 43 0.095147 92 93 95 96 96 96 97 97 97 a a a a a a a a a 100 100 104 102 103 104 105 106 107 a a a a a a a a a 0.025792 0.046190 0.531196 0.010168 0.095110 0.118638 0.055928 0.023391 0.037497 0.16059852 -0.21491912 0.72883223 0.10083454 0.30839916 0.34443816 -0.23649190 -0.15294234 0.19364237 44 0.095677 86 88 89 a a a 99 99 99 a a a 0.012474 0.016184 0.931893 -0.11168487 -0.12721585 0.96534611 45 0.096496 94 94 94 94 94 94 94 a a a a a a a 101 102 103 104 105 106 107 a a a a a a a 0.027216 0.029181 0.397661 0.480000 0.012273 0.011232 0.024888 0.16497196 -0.17082412 0.63060332 0.69282036 -0.11078319 -0.10598046 0.15775978 46 0.097496 92 92 93 93 95 95 97 97 97 a a a a a a a a a 100 101 101 103 104 105 105 106 107 a a a a a a a a a 0.519779 0.012404 0.133602 0.014015 0.014594 0.126505 0.031152 0.023745 0.049694 -0.72095678 -0.11137388 0.36551558 0.11838547 0.12080570 0.35567503 -0.17650019 0.15409254 -0.22292060 47 0.097689 92 93 95 95 95 96 97 97 97 a a a a a a a a a 100 101 103 105 106 103 103 106 107 a a a a a a a a a 0.295673 0.448260 0.016002 0.048706 0.018207 0.015484 0.011341 0.019518 0.039032 -0.54375790 -0.66952185 -0.12649812 -0.22069383 -0.13493435 0.12443342 -0.10649402 -0.13970857 0.19756601 48 0.098181 93 95 95 96 96 96 96 96 a a a a a a a a 101 103 104 103 104 105 106 107 a a a a a a a a 0.013860 0.023251 0.011557 0.478564 0.231135 0.120322 0.035264 0.045088 0.11772644 0.15248239 -0.10750144 0.69178312 -0.48076459 0.34687469 -0.18778675 0.21233944 49 0.098585 92 95 95 95 97 97 a a a a a a 106 105 106 107 107 108 a a a a a a 0.013795 0.048508 0.575404 0.252908 0.018301 0.015550 0.11745369 0.22024603 -0.75855357 -0.50289960 -0.13528072 -0.12469864 50 0.098775 92 93 93 95 95 95 95 97 97 97 97 97 a a a a a a a a a a a a 100 101 105 103 105 106 107 103 105 106 107 109 a a a a a a a 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