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 S S N N O O 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 4 4 2 2 4 2 4 4 2 4 4 5 5 5 5 5 5 5 5 300.2759999999999 AuxInfo=1/0/N:8,7,9,19,11,17,10,20,14,16,4,3,13,15,12,18,6,5,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.2,14.2,15.2,16.2,17.1,18.1,19.1,20.1/rA:28nS1S1NNO1O1CCC3C3C3N2N2C3N2C3C3N2C3C3HHHHHHHH/rB:;;;;;;s7;s7;s6s9;s4s9;s10;s11;s2s12s13;;s1s15;s3s15;s16;s7s17;s5s18s19;s3;s3;s4;s4;s7;s8;s8;s8;/rC:4.3322,-1.9057,-3.6716;-5.9915,.2867,-.4626;.2918,-3.6799,-1.3819;-1.1824,1.4663,-.0157;1.5072,.8916,-.7018;-2.3971,-3.1395,-.3652;-.2339,-1.3667,.2288;.3063,-.757,1.5342;-1.6528,-.9084,-.092;-2.6776,-1.9005,-.2927;-2.0781,.4108,-.1483;-3.9849,-1.5022,-.3968;-3.3644,.7837,-.3017;-4.2695,-.204,-.3793;2.0882,-2.7085,-2.4506;2.9135,-1.6605,-2.606;1.0831,-2.5455,-1.5711;2.7541,-.4738,-2.0313;.8374,-1.3774,-.8605;1.6946,-.2702,-1.1843;.3842,-4.2851,-2.1835;-.6807,-3.5078,-1.0931;-.2121,1.2705,-.3117;-1.5822,2.2971,-.4256;-.3899,-2.4211,.4734;.5957,.2864,1.4171;1.1976,-1.3158,1.8511;-.457,-.8307,2.3195; 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 3318 RIJ-COSX (HFX calculated with COS-X)) on IntName 3n-f-anion__TDDFT HFTyp RHF Charge -4 Mult 1 NEL 162 Dim 540 ENuc 1733.4705790154 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 1.972e-06 Time for diagonalization 0.057 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.086 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 1,2,3,4,5,6,7,8,9,10 300.2759999999999 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0.20105057 -0.95525460 5 0.059734 78 78 78 a a a 81 83 84 a a a 0.924937 0.014946 0.012554 0.96173642 0.12225554 -0.11204267 6 0.060812 77 77 77 a a a 81 82 84 a a a 0.954181 0.010866 0.011521 -0.97682170 0.10424000 -0.10733704 7 0.067034 79 79 79 80 80 a a a a a 81 82 86 84 85 a a a a a 0.032910 0.021629 0.023317 0.877334 0.020849 -0.18141178 -0.14706638 -0.15269988 0.93666105 -0.14439081 8 0.068558 77 77 77 77 79 79 79 80 80 80 a a a a a a a a a a 82 83 85 86 82 84 85 83 84 86 a a a a a a a a a a 0.081975 0.022520 0.014392 0.012488 0.649220 0.010574 0.019806 0.032993 0.023420 0.065042 0.28631223 -0.15006704 0.11996510 0.11174953 0.80574160 -0.10283164 0.14073228 0.18164084 0.15303441 0.25503384 9 0.068958 77 77 77 77 77 78 79 80 a a a a a a a a 81 82 83 85 86 82 82 86 a a a a a a a a 0.013647 0.551896 0.120560 0.063063 0.053331 0.021908 0.125082 0.010209 -0.11681860 -0.74289685 0.34721774 -0.25112356 -0.23093442 0.14801277 0.35366968 0.10103973 10 0.069877 77 78 78 78 78 78 79 79 80 80 80 a a a a a a a a a a a 82 81 82 83 85 86 83 86 84 85 86 a a a a a a a a a a a 0.021450 0.025724 0.205321 0.260156 0.078403 0.087800 0.106616 0.024054 0.010875 0.091402 0.035480 -0.14645739 0.16038741 -0.45312344 -0.51005514 -0.28000612 0.29631054 -0.32652176 0.15509298 0.10428172 0.30232695 -0.18836266 11 0.070297 78 78 78 78 79 79 80 80 80 a a a a a a a a a 82 83 85 86 83 86 84 85 86 a a a a a a a a a 0.109199 0.127795 0.025862 0.027809 0.289028 0.045156 0.019200 0.220721 0.051370 0.33045304 0.35748406 0.16081659 -0.16676055 -0.53761367 0.21250035 0.13856335 0.46980918 -0.22664942 12 0.071958 76 79 79 79 79 79 80 80 a a a a a a a a 86 82 83 84 85 86 85 86 a a a a a a a a 0.016807 0.130128 0.023278 0.048907 0.184461 0.033947 0.062809 0.434949 -0.12964348 0.36073296 0.15257159 0.22114876 -0.42948872 -0.18424764 -0.25061782 -0.65950686 13 0.073297 78 79 79 80 80 80 a a a a a a 82 83 86 84 85 87 a a a a a a 0.013590 0.502784 0.100764 0.015672 0.252657 0.044583 -0.11657478 -0.70907269 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