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 36 37 38 39 S S C N N O O C C C C C O 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 O H 1 1 2 3 3 4 4 2 2 2 2 2 4 2 2 2 3 3 2 3 2 2 3 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 4 5 380.3175999999999 AuxInfo=1/0/N:9,10,3,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,39,7,6,13,2,1/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4,21.1,22.1,23.1,25.1,26.1/rA:40nS1S1C3N4N4O1O1CC3C3C3C3OC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHO1H/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s4;s5;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;s3;s3;/rC:3.5982,-1.8634,-4.2521;-5.5848,.5192,-1.0844;-.0608,.6721,4.7289;.3166,-3.881,-1.0779;-.9431,1.5231,.4221;1.2594,.8051,-.8928;-2.1906,-2.9755,-.6425;-.1184,-1.4003,.4123;1.8902,-.0075,3.1823;1.8732,-.5858,1.8963;.587,.137,3.5641;.5597,-.7597,1.5768;-.2337,-.3329,2.5712;-1.456,-.8258,.0211;-2.4242,-1.778,-.4754;-1.8411,.4652,.0448;-3.665,-1.2848,-.7784;-3.0864,.8661,-.2948;-4.065,.0121,-.7042;1.8374,-2.7731,-2.5011;2.5521,-1.7192,-2.9892;1.0065,-2.6709,-1.4425;2.3083,-.5463,-2.3466;.796,-1.5179,-.7753;1.4412,-.3407,-1.3047;.3278,-4.577,-1.8288;-.6969,-3.6405,-.8602;.0145,1.3122,.0006;-1.2509,2.4354,.0677;-.355,-2.4092,.7674;2.7542,.2785,3.7622;2.7216,-.8406,1.2806;2.7811,.2771,-2.7049;1.9534,-3.6664,-2.97;-3.332,1.85,-.2407;-4.3504,-1.9593,-1.1022;-.8625,1.5973,1.444;.7408,-4.3107,-.2457;.5402,1.1193,5.6924;-1.1633,.6539,4.6979; 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 4458 RIJ-COSX (HFX calculated with COS-X)) on IntName 3l-f-cation_water__TDDFT HFTyp RHF Charge 2 Mult 1 NEL 202 Dim 732 ENuc 2732.6903884109 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 5.554e-07 Time for diagonalization 0.093 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.160 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 %cpcm SMD true SMDSolvent "water" tddft nroots 200 maxdim 100 DoNTO true NTOStates 1,2,3,4,5,6,7,8,9,10 380.3175999999999 AuxInfo=1/0/N:9,10,3,11,12,8,14,24,16,22,15,25,19,21,5,4,18,20,17,23,39,7,6,13,2,1/E:(7,8)(9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(22,23)(25,26)/CRV:1.3,2.3,3.3,4.3,5.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.4,16.4,21.1,22.1,23.1,25.1,26.1/rA:40nS1S1C3N4N4O1O1CC3C3C3C3OC3C3C3NNC3NC3C3NC3C3HHHHHHHHHHHHHO1H/rB:;;;;;;;;s9;s3s9;s8s10;s11s12;s8;s7s14;s5s14;s15;s16;s2s17s18;;s1s20;s4s20;s21;s8s22;s6s23s24;s4;s4;s5;s5;s8;s9;s10;s23;s20;s18;s17;s5;s4;s3;s3;/rC:3.5982,-1.8634,-4.2521;-5.5848,.5192,-1.0844;-.0608,.6721,4.7289;.3166,-3.881,-1.0779;-.9431,1.5231,.4221;1.2594,.8051,-.8928;-2.1906,-2.9755,-.6425;-.1184,-1.4003,.4123;1.8902,-.0075,3.1823;1.8732,-.5858,1.8963;.587,.137,3.5641;.5597,-.7597,1.5768;-.2337,-.3329,2.5712;-1.456,-.8258,.0211;-2.4242,-1.778,-.4754;-1.8411,.4652,.0448;-3.665,-1.2848,-.7784;-3.0864,.8661,-.2948;-4.065,.0121,-.7042;1.8374,-2.7731,-2.5011;2.5521,-1.7192,-2.9892;1.0065,-2.6709,-1.4425;2.3083,-.5463,-2.3466;.796,-1.5179,-.7753;1.4412,-.3407,-1.3047;.3278,-4.577,-1.8288;-.6969,-3.6405,-.8602;.0145,1.3122,.0006;-1.2509,2.4354,.0677;-.355,-2.4092,.7674;2.7542,.2785,3.7622;2.7216,-.8406,1.2806;2.7811,.2771,-2.7049;1.9534,-3.6664,-2.97;-3.332,1.85,-.2407;-4.3504,-1.9593,-1.1022;-.8625,1.5973,1.444;.7408,-4.3107,-.2457;.5402,1.1193,5.6924;-1.1633,.6539,4.6979; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM S C N O H 2.4900 1.8500 1.8900 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2131 GEPOL Volume 2624.1496 GEPOL Surface-area 1371.3713 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -1966.08706241 2732.69038841 -4698.77745082 -8073.39829064 3374.62083981 -0.41906240 -3924.61187217 1958.52480976 2.00386120 101.000034245612 101.000034245612 202.000068491224 -149.535366317141 -7.094256872536 -156.629623189677 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 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 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35.1767 35.3884 35.8327 35.8912 36.0180 36.0934 36.1130 36.6739 36.7166 36.8909 37.0767 37.1716 37.5190 37.7574 37.7904 38.0750 38.2010 38.4399 38.5926 38.9133 39.1838 39.3748 39.4790 39.8059 40.0631 40.1982 40.2949 40.5780 40.6419 40.9373 41.1000 41.1708 41.3202 41.4971 41.6778 41.8665 42.0080 42.1608 42.4056 42.4582 42.5516 42.9051 43.1038 43.1204 43.2341 43.3816 43.5377 43.7051 43.8868 44.0943 44.2396 44.3178 44.5956 44.7451 45.0770 45.2172 45.4396 45.6126 45.7204 45.8815 46.1105 46.2160 46.5183 46.5473 46.8209 46.8924 47.3427 47.4184 47.6163 47.7930 47.9181 48.0212 48.2614 48.3846 48.7311 48.9838 49.0547 49.1728 49.4574 49.7169 49.9663 49.9880 50.3294 50.4783 50.7138 50.9973 51.2004 51.3188 51.5552 51.7826 51.8757 52.0099 52.2444 52.4676 52.5400 52.7620 52.8464 52.9249 53.2355 53.5179 53.6162 53.7360 53.9626 54.1911 54.3417 54.5881 54.8202 54.9572 55.3442 55.5331 55.7472 55.8983 56.0524 56.4037 56.6014 56.7876 56.9418 57.0992 57.2428 57.4265 57.5519 57.6881 57.8911 58.0582 58.1700 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105.0362 106.2882 107.4700 109.0136 111.3241 120.8138 127.3485 132.3546 139.9349 2.0000000 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 36 37 38 39 S S C N N O O C C C C C O 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 O H -0.215580 -0.224756 1.392788 -0.668871 -0.653808 -1.014184 -0.995830 1.063704 0.175352 1.412993 0.120613 -0.415985 -0.755724 1.339467 0.694533 0.678297 -0.553256 -0.459572 0.497424 -0.461356 0.383131 1.076270 -0.396698 0.831991 0.169114 0.297543 0.228737 0.239128 0.303576 -0.371143 -0.587792 -0.776103 0.033807 0.019001 -0.003308 0.061895 0.358514 0.352458 -0.773695 -0.402675 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 36 37 38 39 S S C N N O O C C C C C O 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 O H 0.566989 0.563141 -0.114408 0.541402 0.535275 0.164424 0.156948 -0.056605 0.098574 0.095173 -0.201906 -0.171868 0.228432 0.009400 -0.255334 -0.064410 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103 104 105 101 102 104 101 a a a a a a a a a a a a a a 0.167351 0.025490 0.016095 0.077047 0.031802 0.160462 0.035335 0.030878 0.077209 0.062991 0.183486 0.014318 0.051049 0.033375 -0.40908603 -0.15965532 -0.12686694 -0.27757256 -0.17833238 -0.40057687 -0.18797541 -0.17572171 -0.27786595 -0.25097963 0.42835262 0.11965696 0.22593980 0.18268845 2 0.136277 98 98 98 98 99 99 99 99 a a a a a a a a 101 103 104 105 101 103 104 105 a a a a a a a a 0.255408 0.032205 0.026907 0.075219 0.283270 0.092255 0.012539 0.200134 -0.50537935 0.17945615 -0.16403265 0.27426034 -0.53223132 0.30373427 -0.11197818 0.44736385 3 0.145442 95 95 95 a a a 101 102 103 a a a 0.093534 0.722850 0.141079 -0.30583385 0.85020571 -0.37560467 4 0.147194 96 97 100 100 100 a a a a a 103 101 101 103 104 a a a a a 0.016116 0.067249 0.816005 0.024088 0.017078 0.12694942 -0.25932352 -0.90332996 0.15520308 0.13068312 5 0.149664 96 97 97 97 98 98 98 99 99 100 a a a a a a a a a a 103 101 102 103 101 102 104 101 104 101 a a a a a a a a a a 0.016688 0.440009 0.026845 0.012604 0.212395 0.014183 0.019635 0.155807 0.016786 0.022033 0.12918051 0.66333156 0.16384397 0.11226919 -0.46086282 -0.11909214 0.14012638 0.39472431 -0.12955985 -0.14843438 6 0.152953 96 96 97 97 98 99 100 100 100 a a a a a a a a a 101 104 101 104 104 104 102 103 105 a a a a a a a a a 0.119569 0.011741 0.010913 0.062849 0.035404 0.012268 0.189248 0.466638 0.020587 -0.34578721 0.10835639 -0.10446519 0.25069607 0.18815951 -0.11075924 0.43502631 0.68310913 -0.14348247 7 0.154523 96 97 97 97 98 98 98 98 99 99 99 100 100 100 a a a a a a a a a a a a a a 101 101 104 105 101 102 103 104 102 103 105 102 103 104 a a a a a a a a a a a a a a 0.053782 0.050703 0.059394 0.015318 0.040628 0.011891 0.013826 0.213813 0.042860 0.232408 0.163561 0.014413 0.026283 0.011908 0.23191006 -0.22517321 0.24370815 0.12376682 -0.20156279 -0.10904427 -0.11758321 0.46239939 0.20702771 0.48208666 -0.40442621 -0.12005519 -0.16211924 -0.10912279 8 0.154730 96 97 97 97 97 98 98 98 99 99 99 99 100 a a a a a a a a a a a a a 101 101 102 103 104 102 103 105 101 103 104 105 103 a a a a a a a a a a a a a 0.015666 0.049499 0.012503 0.015835 0.055767 0.028843 0.163051 0.168901 0.064934 0.053892 0.187820 0.124793 0.018163 0.12516332 -0.22248468 -0.11181894 -0.12583766 0.23615108 -0.16983313 -0.40379529 0.41097533 0.25482096 -0.23214564 -0.43338252 0.35325992 -0.13476976 9 0.157480 96 96 97 97 97 98 98 98 99 99 100 100 100 a a a a a a a a a a a a a 101 103 102 103 104 101 102 103 102 103 101 102 103 a a a a a a a a a a a a a 0.094699 0.016870 0.096737 0.372134 0.025399 0.044535 0.025568 0.132614 0.013603 0.050206 0.016010 0.010127 0.054561 0.30773191 -0.12988507 0.31102559 0.61002768 -0.15936935 0.21103351 -0.15989872 -0.36416146 0.11663315 0.22406768 0.12653250 0.10063098 0.23358316 10 0.162103 96 96 97 98 99 100 100 100 a a a a a a a a 101 103 102 102 102 101 102 103 a a a a a a a a 0.035959 0.032229 0.018814 0.025823 0.027706 0.026671 0.673314 0.111282 -0.18962989 0.17952369 0.13716376 -0.16069671 0.16645098 0.16331222 -0.82055686 0.33359011 11 0.162582 96 97 97 97 98 99 100 a a a a a a a 101 101 102 103 103 103 103 a a a a a a a 0.541206 0.030107 0.037173 0.054282 0.027276 0.030436 0.216918 -0.73566713 -0.17351510 0.19280391 0.23298453 -0.16515340 0.17445862 -0.46574437 12 0.165426 97 98 98 98 98 98 99 99 99 99 a a a a a a a a a a 103 101 102 103 104 105 101 102 103 105 a a a a a a a a a a 0.011090 0.142768 0.034401 0.131071 0.013937 0.020260 0.190241 0.093750 0.286577 0.050210 0.10530851 -0.37784653 -0.18547524 -0.36203749 0.11805714 -0.14233607 -0.43616625 -0.30618629 -0.53532900 -0.22407542 13 0.165919 96 96 96 97 97 97 98 98 98 98 99 99 99 100 a a a a a a a a a a a a a a 101 102 103 101 102 103 101 102 103 104 101 102 104 101 a a a a a a a a a a a a a a 0.011217 0.035957 0.074526 0.128360 0.081299 0.144878 0.049751 0.127047 0.131201 0.017990 0.057702 0.049311 0.013880 0.028740 -0.10591130 -0.18962230 -0.27299504 0.35827424 -0.28512992 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