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 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 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 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:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,19.1,20.1/rA:34nS1S1NNOOCCC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s6s9;s4s9;s10;s11;s2s12s13;;s1s15;s3s15;s16;s7s17;s5s18s19;s3;s6;s5;s4;s7;s18;s15;s13;s12;s4;s3;s8;s8;s8;/rC:3.4888,-1.8015,-4.2945;-5.5297,.6647,-1.5854;.7807,-3.935,-.755;-1.2342,1.4019,.7444;.8865,.8458,-1.2003;-2.2432,-2.8638,-1.2032;-.2597,-1.4441,.3708;.3769,-.908,1.6607;-1.5873,-.8426,-.0696;-2.4611,-1.632,-.8254;-2.0203,.4684,.1423;-3.6359,-1.1654,-1.261;-3.2037,.8846,-.337;-4.1128,.1184,-1.0595;2.0169,-2.7927,-2.3288;2.5015,-1.6932,-3.0299;1.1973,-2.7501,-1.2657;2.0342,-.5069,-2.493;.7318,-1.5246,-.7751;1.1969,-.3954,-1.453;1.1399,-4.7866,-1.1649;-1.3753,-3.2198,-.9559;.2516,.9951,-.4727;-1.6102,2.3349,.8548;-.5255,-2.4715,.6346;2.3542,.3427,-2.9467;2.3762,-3.6766,-2.6701;-3.5301,1.8266,-.154;-4.2368,-1.7856,-1.7947;-.7054,1.0975,1.5502;.6611,-4.0084,.2444;.9282,.0246,1.5248;1.115,-1.6263,2.0198;-.364,-.7961,2.4567; 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 3600 RIJ-COSX (HFX calculated with COS-X)) on IntName 3n-f-cation__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 162 Dim 594 ENuc 1905.0866293154 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 1.190e-06 Time for diagonalization 0.038 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.065 sec PBE0 aug-cc-pVDZ AutoAux D4 VeryTightSCF pal nproc 10 end %basis PCDTrimAuxJ Coulomb PCDTrimAuxJK Coulomb PCDTrimAuxC Coulomb PCDThresh -1 end 2 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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17 16 18 16 24 16 26 16 30 17 19 17 25 18 19 18 24 18 31 18 32 19 25 29 31 31 32 31 33 32 33 SINGLET 1 0.121520 79 79 79 79 a a a a 81 82 83 84 a a a a 0.916318 0.056596 0.012373 0.011559 0.95724508 0.23789821 -0.11123617 0.10751189 2 0.123283 80 80 80 a a a 81 82 84 a a a 0.227279 0.735553 0.026254 0.47673764 -0.85764410 -0.16203005 3 0.126010 79 79 80 80 80 a a a a a 83 84 82 83 84 a a a a a 0.025120 0.015977 0.063470 0.422904 0.443995 -0.15849304 0.12640157 0.25193189 -0.65031037 -0.66632929 4 0.126048 79 79 79 80 80 a a a a a 82 83 84 83 84 a a a a a 0.045552 0.635841 0.248802 0.014420 0.026237 -0.21342936 -0.79739668 0.49880013 0.12008245 0.16197779 5 0.131237 77 77 78 a a a 81 82 81 a a a 0.250420 0.054774 0.670175 -0.50041949 -0.23403821 0.81864228 6 0.133251 77 77 78 78 a a a a 81 82 81 82 a a a a 0.133669 0.098706 0.027535 0.716993 -0.36560778 0.31417548 -0.16593810 0.84675453 7 0.138308 80 80 80 80 a a a a 81 82 83 84 a a a a 0.759929 0.194607 0.021773 0.021138 -0.87173922 -0.44114261 -0.14755628 -0.14538952 8 0.145040 77 77 78 78 79 a a a a a 81 82 81 82 82 a a a a a 0.507112 0.036310 0.234169 0.099971 0.103154 0.71211781 0.19055228 0.48391051 0.31618118 0.32117633 9 0.145228 77 78 78 79 79 79 a a a a a a 81 81 82 81 82 83 a a a a a a 0.057570 0.025398 0.021241 0.064511 0.789271 0.024910 -0.23993723 -0.15936764 -0.14574143 -0.25399113 0.88840907 -0.15783020 10 0.151777 77 77 78 78 a a a a 81 82 81 82 a a a a 0.032446 0.787298 0.025097 0.143069 0.18012745 -0.88729837 -0.15842000 0.37824514 11 0.167996 80 80 a a 83 84 a a 0.526765 0.467102 0.72578570 -0.68344827 12 0.172022 77 77 78 78 a a a a 83 84 83 84 a a a a 0.027634 0.051343 0.857860 0.034311 -0.16623449 0.22658957 -0.92620742 0.18523154 13 0.173129 79 79 a a 83 84 a a 0.289587 0.705731 -0.53813302 -0.84007816 14 0.178374 77 77 78 78 a a a a 83 84 83 84 a a a a 0.430632 0.046422 0.036820 0.471645 0.65622582 0.21545669 -0.19188519 -0.68676396 15 0.194198 77 78 78 80 a a a a 84 83 84 85 a a a a 0.808829 0.046753 0.024919 0.026624 0.89934904 0.21622466 0.15785659 0.16317008 16 0.198502 77 77 78 78 79 80 a a a a a a 83 84 84 85 86 85 a a a a a a 0.391980 0.017672 0.311754 0.027123 0.012109 0.112162 -0.62608274 0.13293452 -0.55834957 -0.16468982 -0.11004072 -0.33490615 17 0.202598 76 77 78 78 80 80 a a a a a a 81 83 84 85 85 87 a a a a a a 0.015742 0.036660 0.040496 0.096247 0.752835 0.013386 0.12546887 0.19146845 0.20123529 0.31023719 -0.86766070 -0.11569670 18 0.204693 76 76 77 78 78 79 80 a a a a a a a 81 82 83 84 85 85 85 a a a a a a a 0.180513 0.017536 0.011695 0.017124 0.669060 0.026465 0.027949 -0.42486861 -0.13242216 -0.10814126 -0.13085927 0.81796113 0.16268192 0.16717933 19 0.205377 75 76 76 78 78 79 80 a a a a a a a 81 81 82 84 85 85 85 a a a a a a a 0.087936 0.594410 0.037045 0.011554 0.109876 0.080260 0.032364 0.29653958 -0.77098013 -0.19247038 0.10749025 -0.33147571 -0.28330251 -0.17989859 20 0.206514 75 76 78 79 79 79 a a a a a a 81 81 85 85 86 88 a a a a a a 0.022235 0.020516 0.051032 0.785332 0.074029 0.010135 -0.14911367 0.14323522 0.22590194 -0.88618981 -0.27208325 -0.10067435 21 0.213466 75 75 76 76 a a a a 81 82 81 82 a a a a 0.194823 0.519924 0.039782 0.221627 0.44138740 -0.72105738 0.19945366 -0.47077299 22 0.215012 77 77 78 78 a a a a 85 86 86 88 a a a a 0.880076 0.015467 0.062149 0.011670 0.93812389 0.12436808 -0.24929721 -0.10802731 23 0.215447 74 74 75 76 a a a a 83 84 81 82 a a a a 0.010747 0.010679 0.405315 0.470139 -0.10366633 -0.10334163 -0.63664319 -0.68566717 24 0.222134 75 75 76 76 79 79 79 79 79 79 a a a a a a a a a a 81 82 81 82 85 86 87 88 89 90 a a a a a a a a a a 0.014578 0.099077 0.014312 0.045149 0.069368 0.561489 0.028289 0.036158 0.025354 0.023806 -0.12074088 -0.31476465 -0.11963230 0.21248390 0.26337725 -0.74932564 -0.16819322 -0.19015180 -0.15922842 0.15429137 25 0.224312 73 73 74 74 75 75 76 76 78 79 80 80 a a a a a a a a a a a a 83 84 83 84 81 82 81 82 86 86 86 87 a a a a a a a a a a a a 0.037081 0.011180 0.010725 0.020982 0.166300 0.276526 0.069679 0.080768 0.018297 0.173889 0.012418 0.024056 -0.19256320 0.10573616 -0.10356221 -0.14485059 0.40779878 0.52585785 0.26396850 -0.28419745 -0.13526806 -0.41699947 0.11143697 -0.15510121 26 0.226888 75 76 80 80 80 80 80 80 a a a a a a a a 82 82 85 86 87 88 89 92 a a a a a a a a 0.022375 0.015605 0.018929 0.554271 0.220980 0.046025 0.038106 0.010716 -0.14958372 0.12491944 0.13758162 0.74449366 -0.47008522 0.21453323 -0.19520711 -0.10352003 27 0.227939 77 77 77 77 78 a a a a a 85 86 87 89 86 a a a a a 0.072801 0.123372 0.012483 0.019082 0.692875 0.26981579 -0.35124295 -0.11172723 -0.13813652 0.83239114 28 0.231361 76 80 80 80 80 a a a a a 83 86 87 88 92 a a a a a 0.298200 0.168637 0.359706 0.078996 0.012109 -0.54607648 0.41065383 0.59975458 -0.28106311 0.11003927 29 0.233034 76 78 80 80 80 a a a a a 83 87 86 87 88 a a a a a 0.568125 0.024583 0.168575 0.120854 0.026692 0.75374059 -0.15678907 0.41057897 0.34764093 -0.16337807 30 0.235163 76 77 77 77 78 78 78 78 78 a a a a a a a a a 83 86 87 88 86 87 88 89 90 a a a a a a a a a 0.013341 0.334673 0.020535 0.039469 0.080138 0.349595 0.013569 0.067629 0.012297 -0.11550465 0.57850947 -0.14329928 0.19866803 0.28308716 -0.59126549 0.11648502 -0.26005582 0.11089258 31 0.238564 75 77 77 78 78 78 78 79 79 a a a a a a a a a 83 86 87 86 87 88 89 87 88 a a a a a a a a a 0.274156 0.165766 0.058578 0.044484 0.162126 0.094723 0.078114 0.029296 0.026861 0.52359904 0.40714331 0.24202969 0.21091112 0.40264818 -0.30777035 -0.27948921 0.17116026 0.16389262 32 0.238930 75 76 77 77 78 78 78 78 79 79 a a a a a a a a a a 83 84 86 87 86 87 88 89 87 88 a a a a a a a a a a 0.451739 0.013463 0.078480 0.029413 0.025954 0.103664 0.076118 0.018100 0.033142 0.063206 -0.67211557 0.11603002 0.28014258 0.17150136 0.16110388 0.32196896 -0.27589467 -0.13453728 -0.18204851 -0.25140720 33 0.240637 75 79 79 79 79 79 79 a a a a a a a 83 86 87 88 89 90 91 a a a a a a a 0.172801 0.121011 0.212640 0.253874 0.128084 0.016701 0.036281 -0.41569385 -0.34786642 0.46112935 0.50385870 0.35788777 -0.12923044 0.19047655 34 0.241495 76 80 80 80 80 80 a a a a a a 84 86 87 88 89 90 a a a a a a 0.042061 0.015594 0.147449 0.465628 0.212891 0.032244 0.20508799 0.12487424 -0.38399068 -0.68236959 0.46140117 -0.17956478 35 0.242744 75 76 76 79 80 80 a a a a a a 84 83 84 89 87 88 a a a a a a 0.022685 0.015291 0.799743 0.010874 0.013767 0.045701 -0.15061625 -0.12365621 0.89428331 0.10427937 0.11733371 0.21377766 36 0.245072 73 74 74 77 77 77 77 78 78 78 79 79 a a a a a a a a a a a a 81 81 82 86 87 89 90 87 88 89 87 89 a a a a a a a a a a a a 0.010952 0.042084 0.026099 0.037798 0.041316 0.022136 0.013118 0.139464 0.452185 0.031608 0.013705 0.064614 -0.10465156 -0.20514468 0.16155285 -0.19441697 0.20326335 0.14878062 -0.11453552 -0.37344817 -0.67244690 0.17778703 -0.11706850 0.25419207 37 0.245570 78 78 79 79 79 80 a a a a a a 87 88 87 89 90 89 a a a a a a 0.016628 0.033645 0.243461 0.589798 0.018086 0.011875 0.12895153 0.18342655 -0.49341723 0.76798339 0.13448434 0.10897266 38 0.246201 76 78 80 80 80 80 80 80 80 a a a a a a a a a 84 88 86 87 88 89 91 92 93 a a a a a a a a a 0.011674 0.010256 0.032269 0.020881 0.169884 0.594539 0.047549 0.017153 0.020251 0.10804850 0.10127424 -0.17963580 -0.14450340 -0.41216971 -0.77106366 0.21805633 -0.13096946 -0.14230745 39 0.247247 74 75 77 77 77 77 78 78 78 80 a a a a a a a a a a 81 84 86 88 89 91 86 89 92 89 a a a a a a a a a a 0.034320 0.052598 0.151866 0.057860 0.025903 0.014531 0.015781 0.544814 0.016687 0.011524 -0.18525580 0.22934218 0.38969975 -0.24054011 -0.16094544 -0.12054478 0.12562363 0.73811505 0.12917752 0.10735118 40 0.248716 73 74 75 76 78 79 a a a a a a 81 81 84 84 89 87 a a a a a a 0.050107 0.019811 0.751493 0.025347 0.048863 0.022526 0.22384566 0.14075165 -0.86688668 -0.15920877 0.22105067 -0.15008650 41 0.249278 74 74 75 77 77 78 79 a a a a a a a 81 82 84 87 88 89 87 a a a a a a a 0.804817 0.016014 0.031475 0.021304 0.012043 0.038507 0.011999 -0.89711592 -0.12654541 -0.17741064 -0.14595983 -0.10973974 -0.19623154 -0.10954027 42 0.249989 74 75 79 79 79 79 79 a a a a a a a 81 84 87 88 89 90 91 a a a a a a a 0.011611 0.023429 0.320747 0.302663 0.057749 0.219252 0.017635 0.10775562 0.15306472 -0.56634545 0.55014785 -0.24031077 -0.46824388 -0.13279549 43 0.252589 73 74 74 75 77 77 77 78 78 78 78 78 a a a a a a a a a a a a 81 81 82 84 87 88 90 86 88 89 90 91 a a a a a a a a a a a a 0.048908 0.023796 0.252226 0.011999 0.161145 0.191397 0.024304 0.010045 0.019269 0.025236 0.125485 0.012803 -0.22115245 0.15425995 0.50222135 -0.10953979 -0.40142913 -0.43748994 0.15589637 -0.10022454 -0.13881374 -0.15885950 -0.35423877 0.11315254 44 0.254584 73 73 73 75 77 77 77 78 78 78 79 a a a a a a a a a a a 81 82 83 84 87 90 92 88 90 91 90 a a a a a a a a a a a 0.497112 0.010568 0.016517 0.014523 0.163039 0.041590 0.011465 0.053771 0.038595 0.025173 0.013932 0.70506162 -0.10279939 -0.12851716 0.12050995 -0.40378068 -0.20393547 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