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 32 33 34 35 S S O 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 1 1 2 3 3 2 2 4 4 4 4 4 4 4 4 4 4 3 3 4 3 4 4 3 4 4 5 5 5 5 5 5 5 5 5 5 376.32889999999986 AuxInfo=1/0/N:10,14,9,13,12,11,8,15,25,17,23,16,26,20,22,5,4,19,21,18,24,3,7,6,2,1/E:(1,2)(3,4)(8,9)(10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(23,24)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,18.2,19.2,20.2,21.2,23.1,24.1,25.1,26.1/rA:36nS1S1ONNO1O1CC3C3C3C3C3C3C3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHHHH/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;s3;/rC:4.1145,-1.828,-3.8577;-5.8986,.2601,-.7498;1.6918,.3696,5.4152;.2695,-3.675,-1.3326;-1.1444,1.455,.0012;1.5045,.876,-.6333;-2.333,-3.1466,-.2774;-.2042,-1.3494,.2982;2.1453,-.4412,3.1741;1.6728,-.8143,1.9241;1.2632,-.0139,4.1545;.3164,-.7844,1.6121;-.0911,.0396,3.8663;-.5483,-.3345,2.6074;-1.6143,-.9071,-.0586;-2.6236,-1.9094,-.2806;-2.0312,.417,-.1773;-3.9173,-1.5196,-.4775;-3.3039,.7755,-.4139;-4.2025,-.2202,-.5243;1.9855,-2.6767,-2.4948;2.7892,-1.6137,-2.6949;1.0367,-2.5413,-1.558;2.6582,-.4362,-2.0926;.8296,-1.377,-.818;1.6586,-.2579,-1.1763;.3515,-4.3007,-2.1189;-.6949,-3.5209,-1.0022;-.1497,1.2638,-.2107;-1.5163,2.3115,-.3774;-.3632,-2.4063,.552;3.2145,-.4694,3.3849;2.3688,-1.1312,1.1555;-.7831,.3944,4.6248;-1.6066,-.2772,2.3744;2.6522,.307,5.4192; 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 4270 RIJ-COSX (HFX calculated with COS-X)) on IntName 3d-f-anion__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 202 Dim 696 ENuc 2539.5582145343 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 7.135e-07 Time for diagonalization 0.076 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.044 sec Total time needed 0.123 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 1,2,3,4,5,6,7,8,9,10 376.32889999999986 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58.9269 59.0896 59.3809 59.5057 59.8254 59.8927 60.1638 60.2109 60.4093 60.5309 60.8404 61.1486 61.3306 61.4154 61.5850 61.7985 62.0781 62.1988 62.3096 62.5756 62.6018 62.7883 63.1167 63.2846 63.3600 63.4336 63.6811 64.0878 64.2874 64.4730 64.6764 64.8872 65.2990 65.5060 65.5912 65.6180 65.8455 65.8984 66.2343 66.3316 66.7860 66.8706 67.2080 67.3672 67.6572 67.9526 68.2554 68.4224 68.5836 68.7808 69.0469 69.2304 69.3567 69.6131 69.7359 70.0199 70.4104 70.4549 70.6766 70.7315 70.9740 71.2241 71.4525 71.8120 72.1197 72.3096 72.4662 72.7892 73.0326 73.1265 73.4141 73.4893 73.5590 74.0123 74.5660 74.8663 75.1388 75.3308 75.5440 75.7006 76.0543 76.6073 77.0066 77.0764 77.3041 77.6013 77.8993 77.9871 78.0106 78.4580 78.5815 79.0359 79.3271 79.4443 79.7720 79.8941 80.2274 80.3400 80.7113 80.7811 81.0387 81.1699 81.7068 81.8602 81.9498 82.4140 82.5605 82.8056 82.9629 83.1936 83.7939 84.5845 84.8267 85.0583 85.9406 86.2914 86.5548 86.7112 87.2580 87.3556 87.5492 88.3041 88.6360 88.9476 89.3227 90.1947 90.9468 91.8381 92.3224 92.4352 93.0753 93.2340 93.4434 94.5073 94.8241 96.1711 96.5261 96.7912 97.4037 98.1150 98.6498 99.3187 99.8246 100.7341 101.0320 101.3657 101.9454 102.2994 104.2999 104.8211 105.4440 106.7614 107.0541 107.6366 108.0320 108.2084 108.7457 109.2278 111.0295 111.0619 111.6476 112.1494 113.3191 116.3253 116.8448 117.1297 117.9667 119.0217 120.5785 125.3138 130.8845 136.3389 145.1062 -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 35 S S O 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 -0.766590 -0.778334 -0.936375 -0.148175 -0.136170 -1.091598 -1.054585 1.258316 -1.234723 1.294491 0.922731 1.272484 0.175106 1.906146 0.816344 0.494218 0.035487 -0.582107 -0.590352 0.035877 -0.613353 0.086300 0.041227 -0.622976 1.049382 0.557401 -0.085613 -0.067748 -0.042075 -0.094717 -0.438115 -1.192729 -0.868452 -0.693578 -0.974708 -0.932438 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 S S O 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 0.008023 0.000880 0.173997 0.267898 0.283255 0.020086 -0.009068 -0.106824 0.006623 0.052677 -0.297669 -0.124986 0.010071 0.054837 -0.075498 -0.462396 -0.347613 -0.011798 -0.005080 -0.863015 -0.007173 -0.862915 -0.335631 -0.006324 -0.069992 -0.469104 -0.064059 -0.139749 -0.138144 -0.058485 0.013082 -0.049496 0.010004 -0.010133 0.010941 -0.397222 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 S S O 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 16.7666 16.7783 8.9364 7.1482 7.1362 9.0916 9.0546 4.7417 7.2347 4.7055 5.0773 4.7275 5.8249 4.0939 5.1837 5.5058 5.9645 7.5821 7.5904 5.9641 7.6134 5.9137 5.9588 7.6230 4.9506 5.4426 1.0856 1.0677 1.0421 1.0947 1.4381 2.1927 1.8685 1.6936 1.9747 1.9324 16.0000 16.0000 8.0000 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 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25 11 28 11 30 11 31 11 32 11 33 11 34 11 35 12 13 12 14 12 15 12 16 12 32 12 33 12 34 12 35 13 15 13 16 13 25 13 31 13 32 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 14 35 15 16 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 27 22 30 22 32 22 35 23 24 23 25 24 27 24 28 24 30 24 35 25 28 25 32 27 30 31 35 SINGLET 1 0.012977 97 98 99 a a a 101 101 101 a a a 0.850707 0.043466 0.102590 0.92233759 -0.20848578 -0.32029636 2 0.013498 97 98 99 a a a 101 101 101 a a a 0.145239 0.184130 0.669239 0.38110208 0.42910424 0.81807049 3 0.027081 98 99 100 a a a 101 101 102 a a a 0.737590 0.216312 0.011070 -0.85883047 0.46509350 0.10521200 4 0.035199 96 100 100 100 a a a a 101 101 102 103 a a a a 0.012006 0.463206 0.274506 0.223896 0.10957135 0.68059268 0.52393305 -0.47317634 5 0.036232 96 100 100 100 a a a a 101 101 102 103 a a a a 0.031737 0.246797 0.672880 0.018934 -0.17814994 -0.49678703 0.82029260 0.13760029 6 0.037502 95 96 100 a a a 101 101 102 a a a 0.586673 0.355517 0.011775 0.76594578 -0.59625223 -0.10851480 7 0.039204 93 95 96 100 a a a a 101 101 101 103 a a a a 0.017542 0.393262 0.541824 0.013466 -0.13244584 0.62710606 0.73608712 0.11604414 8 0.045084 98 100 100 100 a a a a 102 101 102 103 a a a a 0.012862 0.224019 0.021736 0.707112 0.11341283 0.47330605 0.14743163 0.84089952 9 0.048202 93 94 a a 101 101 a a 0.122798 0.840270 0.35042543 0.91666255 10 0.052794 91 92 93 94 96 a a a a a 101 101 101 101 101 a a a a a 0.022228 0.297146 0.551589 0.105001 0.010945 -0.14909094 -0.54511095 -0.74269053 0.32403818 -0.10461960 11 0.053761 89 91 92 93 94 96 a a a a a a 101 101 101 101 101 101 a a a a a a 0.013987 0.021513 0.683796 0.232383 0.020550 0.013899 -0.11826734 0.14667433 -0.82691980 0.48206084 -0.14335430 0.11789288 12 0.055525 98 99 99 a a a 102 102 103 a a a 0.035382 0.914901 0.035491 0.18810212 0.95650456 0.18838942 13 0.056785 97 98 99 100 a a a a 102 102 102 103 a a a a 0.020376 0.910924 0.039638 0.015113 0.14274443 0.95442323 -0.19909237 -0.12293639 14 0.058240 97 97 98 a a a 102 103 102 a a a 0.881836 0.081643 0.020811 -0.93906104 0.28573217 0.14426120 15 0.058439 89 90 91 93 a a a a 101 101 101 101 a a a a 0.013778 0.521775 0.400723 0.038769 -0.11737769 -0.72233983 0.63302705 -0.19689839 16 0.061577 90 91 93 a a a 101 101 101 a a a 0.451801 0.507713 0.020595 -0.67216150 -0.71254005 0.14350836 17 0.063193 89 91 a a 101 101 a a 0.962063 0.016471 0.98084835 0.12833745 18 0.064173 97 98 99 a a a 103 103 103 a a a 0.016854 0.594994 0.361654 0.12982316 0.77135879 -0.60137703 19 0.065619 97 97 98 99 a a a a 102 103 103 103 a a a a 0.084029 0.798795 0.084471 0.027128 -0.28987770 -0.89375307 0.29063911 0.16470650 20 0.066140 97 98 98 99 99 a a a a a 103 102 103 102 103 a a a a a 0.094941 0.011995 0.290738 0.034348 0.562882 0.30812422 -0.10952337 0.53920168 -0.18533175 0.75025432 21 0.072406 98 100 a a 104 104 a a 0.019175 0.963137 -0.13847321 0.98139564 22 0.075555 95 96 a a 103 102 a a 0.012245 0.974163 0.11065572 0.98699683 23 0.079337 95 96 100 a a a 102 103 105 a a a 0.708435 0.083852 0.184827 0.84168567 0.28957147 -0.42991468 24 0.079533 95 96 98 100 a a a a 102 103 105 105 a a a a 0.185971 0.015803 0.020432 0.735270 0.43124374 0.12570972 0.14294056 0.85747915 25 0.083492 95 95 96 a a a 102 103 103 a a a 0.094911 0.054921 0.810759 -0.30807697 -0.23435263 0.90042135 26 0.083654 97 97 97 98 a a a a 104 106 107 104 a a a a 0.747021 0.092492 0.094841 0.027357 -0.86430365 0.30412461 -0.30796245 0.16539844 27 0.085129 97 98 98 98 99 99 99 99 100 100 a a a a a a a a a a 104 104 106 107 104 105 106 107 105 106 a a a a a a a a a a 0.015557 0.110351 0.011226 0.026687 0.061357 0.088388 0.055137 0.120684 0.018765 0.437856 -0.12472940 -0.33219081 0.10595254 -0.16336089 0.24770372 0.29730151 0.23481291 0.34739652 0.13698437 -0.66170680 28 0.085667 98 98 98 99 99 99 99 99 100 100 a a a a a a a a a a 104 105 107 104 105 106 107 109 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