=============================================================== Materials Studio DMol^3 version 2020 compiled on Oct 17 2019 11:53:20 =============================================================== =============================================================== Density Functional Theory Electronic Structure Program Copyright (c) 2019, Dassault Systemes, all rights reserved. Cite work using this program as: B. Delley, J. Chem. Phys. 92, 508 (1990). B. Delley, J. Chem. Phys. 113, 7756 (2000). DMol^3 is available as part of Materials Studio. =============================================================== DATE: Nov 20 14:30:29 2022 Job started on host node160 This run uses 72 processors Message: License checkout of MS_dmol successful Message: Using user-supplied basis set file: basfile_v4.4 Basis set is read from file: /opt/software/ms2020/MaterialsStudio20.1/share/Resources/Quantum/DMol3/basfile_v4.4 parallel run with 72 processors no INCOOR file: try ZMAT no ZMAT file: try CAR Geometry is read from file: Au40MET24-R-80step.car INCOOR, atomic coordinates in au (for archive): ______________________________________________________________________>8 $coordinates Au 16.06941558791707 19.49036117297589 17.72321376769311 S 13.13054197193331 19.63479112090289 20.92110639319315 Au 16.49895098241445 20.24667255379849 8.71699101143530 S 14.44166168540529 22.02311011349395 5.50075044350341 Au 18.00703480332113 24.43233609295860 13.24770943442903 Au 22.07633727714564 26.77215755678948 15.51245294669821 Au 13.40801534758760 25.36424537577611 10.98835032069752 Au 14.55156582302316 15.34394057847814 13.16077149178700 Au 10.43784990220898 17.70710281312817 15.30612265360993 Au 16.09024527554352 10.87469897711627 10.95967202032805 Au 23.29231476798887 22.47394292551042 13.31078088822339 Au 26.70875747017335 20.29436976086802 16.26548344738356 Au 21.87885771100557 26.30125383887752 10.38751910856098 Au 27.30843427696603 20.48254243529113 11.16561752171358 Au 13.60098355165222 20.89050333873524 13.16647722124469 S 7.61590431286199 14.81051238232952 16.67839771795403 S 30.91094994864053 18.66450551804450 9.79599842586419 Au 24.17567383648185 16.89309541974705 13.29752493944699 Au 20.76982931178033 20.90434757248242 17.76474535966544 S 22.14915845918737 23.24702982655352 20.95198965246143 Au 21.49867428682550 20.36973477127674 8.74452776415745 S 24.49518269957970 21.25484142447504 5.34722429509430 Au 24.14880739040321 12.15856957307958 15.45629091365247 S 20.92637189961167 28.99841033177009 7.14466358497236 S 20.96674795996336 30.63987774244491 16.93812234175675 Au 19.81716865536644 13.29549069273714 13.21868107930244 S 28.14296792653944 11.27572861835720 17.05092298921804 Au 23.88678817799158 12.66806924823075 10.30340382337568 S 27.01491297667197 12.28926878043101 7.18626309559134 S 29.11276871827074 18.77580651097835 19.50409057184592 Au 16.14586899931557 11.38794108667236 16.08184823593314 S 13.57582007195537 10.04473411650553 19.28624380398204 S 12.71851107651668 8.68999414023897 9.54135083664491 S 13.24979942239039 29.38529537296544 9.57652683746297 Au 19.68353280794760 16.14352890043238 17.75561569402338 S 20.98613283102478 13.52912048721203 20.95931963931807 Au 19.05677082872594 16.10332683850338 8.73697156574529 S 18.56208856415099 13.40368095458430 5.55744564765751 Au 13.74602863944798 24.96391697599537 16.10890020776382 Au 11.05209295040942 17.72480848678300 10.16579384412145 S 9.20419738906867 15.28315870929791 6.95213805681142 S 13.80332304930014 27.81722908049312 19.35673446427259 Au 10.46341059855785 12.28293314289490 18.06957272884889 Au 10.78410700523689 11.98312147912323 8.24020239913174 Au 17.31575395914612 29.42304959327625 18.22393194601267 Au 17.08877576819489 29.40388123569587 8.27522259769997 Au 28.72067736065856 14.96019176266462 18.35870018157630 Au 29.06734832882565 15.31874132248629 8.48262163106741 Au 20.17030189350701 9.94245038263466 7.02107624661905 S 21.29786572245185 6.60689355218923 9.16450524516805 Au 20.83680560871198 6.96954806580646 13.18614768094620 Au 20.48977912069980 9.92710174169881 19.35411658887711 S 20.49451462319095 6.43958689159786 17.18930983488226 Au 26.09283431938751 24.46468293188260 7.19185088724157 S 28.39158642203569 27.04665742004021 9.27813516870368 Au 28.28394608182926 26.55711948130628 13.40201906328956 Au 25.65184429707115 24.77348315355685 19.54369927677921 S 28.70324893250297 26.50344875168989 17.53808238825994 Au 10.65735710060929 22.35491012947453 6.94368957507646 S 7.21189948869960 23.00835303469195 8.95430206799072 Au 7.59321184282564 23.17210533587098 13.08935065349568 Au 10.29846125225467 21.87076324678342 19.28631552664739 S 7.30549662211568 23.58538408169863 17.20970641239866 Au 18.91341105726996 18.88921153631811 13.23673600458079 C 5.92026494728257 15.97893147404601 6.70309838104615 C 13.36619756415255 6.33149394497697 7.23930526639376 C 5.37457284810195 15.94032619856728 18.91466670280125 C 13.24264763859706 6.71671964600785 19.41573830336988 C 4.23825581152559 24.12413231987200 18.47954659123805 C 4.53296772998525 24.54882451449665 7.63147010033713 C 14.87362571623426 20.63461597957385 2.52889787898629 C 14.46260276104845 20.42345161587975 23.85135503269106 C 11.06583829667821 29.74112764645911 19.49064578840703 C 23.02199393201836 31.97507633486321 19.23853380724611 C 22.91361730727048 31.68865933143468 7.02041975009405 C 10.86261576969633 30.03404712945359 7.30111305843861 C 22.72993061968042 21.77346066468212 2.61461785534624 C 31.11028796971769 28.57172208369030 8.01376410482414 C 30.71617577867169 28.84988597282958 18.86038235265591 C 22.17126138191588 21.78290417792875 23.91367204923482 C 32.15412285475541 20.15757396444556 19.69953676432961 C 28.09952828565761 8.64047231944781 19.16425236012828 C 28.06691455504380 9.10145478434121 6.97336817362430 C 32.66510322292208 20.42025211679807 7.53021409401933 C 19.62451336916113 14.47788714940632 2.62046374768035 C 21.25188182612493 3.56576625464915 7.75655797383027 C 21.46528683997516 3.56583200200049 18.61028474584491 C 19.62149895174586 14.32522108905601 23.86984211754721 H 5.01596543809441 14.49151949383229 5.57542113073929 H 6.01163216796637 17.78374319402947 5.68679433010837 H 4.97124666049583 16.22604267296236 8.52489671688636 H 11.45053455692011 5.55550607244706 7.08502247920311 H 14.56639600814798 4.79562526731546 7.93454914782207 H 13.96421890282959 7.00682587104335 5.37831285798825 H 6.10696623748106 16.38330905613519 20.79599202573974 H 4.21581342973434 14.22612349201339 19.02937500421929 H 4.11925998420187 17.43093245088021 18.21812341356405 H 14.90724427281025 5.49334235237630 19.50184696804785 H 12.01110433949171 6.03930856200053 17.89950360235732 H 12.32438746018652 6.60767706665572 21.27045889218024 H 4.21751485598933 24.10768646048428 20.55292977291606 H 2.97216865333688 22.68175051388664 17.71020930933861 H 3.69571001941567 25.98220356128760 17.73899275595940 H 2.91529023267606 23.47606996759960 8.35590094349543 H 4.56238410635653 24.54888802252253 5.55793194788879 H 4.47557368243342 26.47771811416033 8.37723514453355 H 13.61865011364544 19.00982243130263 2.32539266031446 H 16.79051617050475 20.15379404354350 1.93326091925499 H 14.22618415222200 22.20361212879351 1.34684296007858 H 15.93644249768588 21.83794477190287 23.58685999181732 H 15.31641127505637 18.60789651941678 24.32684126464654 H 13.08650791958859 20.97437865704855 25.29652725173629 H 11.40189439919093 30.57230233808096 21.35817301904113 H 9.17982702175730 28.89419789239344 19.55363356701830 H 11.10406445341202 31.16420215275075 17.99201661879276 H 22.09819990796928 33.82444117527368 19.38995625962054 H 24.94579513173548 32.34377377121925 18.57111292480473 H 23.02682030387995 31.07778051163196 21.10139951816685 H 22.41841191548153 33.02322704067588 8.51917600756967 H 22.34336056937394 32.37077390219314 5.14864870291954 H 24.97049919066545 31.48923717975045 6.96462762715782 H 8.92410814301832 29.75809093742629 7.97223137901614 H 11.14202877725285 29.21109509918449 5.42486846638786 H 11.15285010115556 32.08221561985678 7.18294633711388 H 22.64649058844164 19.97810730741317 1.61238434230774 H 22.57757314404742 23.09518254862838 1.03821045348765 H 21.14843335955691 22.27208838449851 3.82431601493297 H 31.12169476667871 28.58748323861115 5.94019607580576 H 32.78252153144309 27.61126514482925 8.76211831002757 H 31.02835022539485 30.49568605307748 8.77803015170962 H 30.13316087987514 30.68325317232274 18.10325520730078 H 32.60158220706204 28.38226535926252 18.13946574057569 H 30.68275816801293 28.84852335179208 20.93358966130293 H 20.53603806666423 20.64300379354129 24.44878648390956 H 22.22304178825382 23.46367370059089 25.11636433456178 H 23.91705088521548 20.70480677623316 24.12918275089105 H 32.37503987010319 22.21208888272102 19.76419581105664 H 33.38407261207024 19.40350634048884 18.22014672064937 H 32.66736242074013 19.44501409167638 21.57606949048154 H 28.19730076138796 7.08970371442912 17.78975291616998 H 26.36269738432205 8.50720495728498 20.28241829759461 H 29.78202655623506 8.67858988873903 20.37846814245312 H 28.26996871876630 8.15057319358016 8.79982952395122 H 29.83853029333817 9.05929666690023 5.89581308742179 H 26.48441062836487 8.28779952063650 5.91047196131448 H 33.39543510440227 22.22637550135407 8.22805127495487 H 31.81875867357363 20.62049678689602 5.65368470701346 H 34.29178033681113 19.14374729154531 7.39909140849192 H 21.65561740210903 14.15790633476766 2.44346594035149 H 19.16235991090794 16.40914370797012 2.06276579323926 H 18.57923031707396 13.18504050363765 1.39084916730885 H 19.34845678921289 3.22143985834698 7.03165185699263 H 21.80759433981279 2.01299222691319 9.01367469281049 H 22.53821031138025 3.69229777874629 6.13867953816276 H 23.40038407224622 3.79542856534517 19.29520952643413 H 21.36562355341701 1.91516866621649 17.35861142643144 H 20.22197570228397 3.32660876370453 20.24884816903003 H 20.75019440538614 15.99245716610894 24.31062946862639 H 19.82040487749591 12.88181076372233 25.33857515468049 H 17.65765736561836 14.84824895637777 23.54142503447353 $end ______________________________________________________________________>8 N_atoms = 160 N_atom_types = 4 INPUT_DMOL keywords (for archive): ______________________________________________________________________>8 <-- # Task parameters <-- Calculate optimize <-- Opt_energy_convergence 1.0000e-05 <-- Opt_gradient_convergence 2.0000e-03 A <-- Opt_displacement_convergence 5.0000e-03 A <-- Opt_iterations 800 <-- Opt_max_displacement 0.3000 A <-- <-- # Internal constraints <-- Opt_constraint <-- 13 6 39 7 -9.820027 7 39 9 40 11.410807 40 9 31 10 -9.477167 10 31 23 28 11.541150 28 23 12 14 -10.217039 14 12 6 13 11.529199 Symmetry off <-- Max_memory 6000 <-- File_usage smart <-- Scf_density_convergence 1.000000e-06 <-- Scf_charge_mixing 2.000000e-01 <-- Scf_diis 6 pulay <-- Scf_iterations 800 <-- <-- # Electronic parameters <-- Spin_polarization restricted <-- Charge 0 <-- Basis dnp <-- basis_version basfile_v4.4 <-- Pseudopotential dspp <-- Functional pbe <-- Aux_density octupole <-- Dftd TS <-- Integration_grid fine <-- Occupation thermal 0.0010 <-- Cutoff_Global 4.5000 angstrom <-- <-- # Calculated properties <-- ______________________________________________________________________>8 Publications of specific relevance to this calculation: Density functional: PBE functional: Perdew Burke Ernzerhof: Phys. Rev. Lett. 77, 3865 (1996) +---------------------------------------------------+ | | | Using DFT-SEDC - the DFT Semi-Empirical | | Dispersion interaction Correction module | | Copyright (c) 2008 Erik McNellis and Joerg Meyer | | Fritz-Haber-Institut der MPG. Distributed under | | the GNU Lesser General Public License (LGPL). | | | | Please cite the following publication in all | | work arising from your use of DMol3 SEDC: | | | | Erik R. McNellis, Joerg Meyer, and Karsten Reuter | | Phys. Rev. B 80, 205414 (2009) | | | +---------------------------------------------------+ The Generation and Use of Delocalized Internal Coordinates in Geometry optimization; Baker Kessi Delley: J. Chem. Phys., 105, 192 (1996) Andzelm Fitzgerald King-Smith: Chem. Phys. Lett., 335, 321 (2001) Hardness conserving semilocal pseudopotentials; Delley: Phys. Rev. B 66, 155125 (2002) Fractional occupations and density functional energies and forces; Weinert Davenport: Phys. Rev. B 45, 13709 (1992) Fractional occupations, iterative stability: Delley in; Modern Density Functional Theory vol 2 pg 221 ff (1995), Elsevier, Seminario Politzer eds. Parallel eigenvalue solution: Parallel solution of partial symmetric eigenvalue problems from electronic structure calculations: Auckenthaler, Blum, Bungartz, et al.: Parallel Computing 37, 783 (2011) Warning: dspp takes precedence over using symmetrized basis Calculation is Spin_restricted Warning: no SYM file, no symmetry used in vibrational analysis Warning: at least C1 SYM file should be there for optgeom ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.503569 10.313855 9.378721 2 S 6.948384 10.390284 11.070973 3 Au 8.730869 10.714078 4.612833 4 S 7.642198 11.654128 2.910872 5 Au 9.528912 12.929035 7.010386 6 Au 11.682295 14.167216 8.208837 7 Au 7.095216 13.422181 5.814785 8 Au 7.700357 8.119664 6.964380 9 Au 5.523472 9.370195 8.099651 10 Au 8.514591 5.754643 5.799609 11 Au 12.325762 11.892698 7.043762 12 Au 14.133666 10.739318 8.607323 13 Au 11.577793 13.918024 5.496838 14 Au 14.451001 10.838895 5.908590 15 Au 7.197331 11.054778 6.967400 16 S 4.030163 7.837386 8.825828 17 S 16.357370 9.876831 5.183819 18 Au 12.793216 8.939441 7.036747 19 Au 10.990920 11.062104 9.400698 20 S 11.720830 12.301798 11.087315 21 Au 11.376608 10.779199 4.627405 22 S 12.962292 11.247578 2.829629 23 Au 12.778999 6.434038 8.179117 24 S 11.073759 15.345298 3.780793 25 S 11.095125 16.213925 8.963268 26 Au 10.486794 7.035671 6.995025 27 S 14.892617 5.966859 9.022960 28 Au 12.640344 6.703654 5.452326 29 S 14.295676 6.503201 3.802807 30 S 15.405814 9.935729 10.321120 31 Au 8.544026 6.026239 8.510148 32 S 7.184015 5.315444 10.205841 33 S 6.730346 4.598547 5.049065 34 S 7.011492 15.550029 5.067680 35 Au 10.416077 8.542788 9.395867 36 S 11.105383 7.159302 11.091194 37 Au 10.084409 8.521514 4.623406 38 S 9.822634 7.092923 2.940874 39 Au 7.274085 13.210336 8.524463 40 Au 5.848516 9.379565 5.379506 41 S 4.870652 8.087499 3.678913 42 S 7.304404 14.720244 10.243143 43 Au 5.536998 6.499848 9.562006 44 Au 5.706704 6.341195 4.360527 45 Au 9.163102 15.570007 9.643689 46 Au 9.042991 15.559864 4.379059 47 Au 15.198328 7.916593 9.715006 48 Au 15.381778 8.106329 4.488810 49 Au 10.673664 5.261318 3.715394 50 S 11.270345 3.496218 4.849647 51 Au 11.026363 3.688126 6.977809 52 Au 10.842724 5.253196 10.241757 53 S 10.845230 3.407683 9.096191 54 Au 13.807733 12.946153 3.805764 55 S 15.024181 14.312475 4.909778 56 Au 14.967220 14.053422 7.092043 57 Au 13.574371 13.109563 10.342080 58 S 15.189105 14.025021 9.280754 59 Au 5.639631 11.829709 3.674442 60 S 3.816373 12.175496 4.738413 61 Au 4.018155 12.262150 6.926586 62 Au 5.449711 11.573509 10.205879 63 S 3.865902 12.480848 9.106984 64 Au 10.008546 9.995740 7.004579 65 C 3.132869 8.455686 3.547127 66 C 7.073087 3.350482 3.830875 67 C 2.844101 8.435257 10.009211 68 C 7.007707 3.554335 10.274366 69 C 2.242788 12.765941 9.778955 70 C 2.398743 12.990678 4.038400 71 C 7.870784 10.919369 1.338235 72 C 7.653280 10.807625 12.621594 73 C 5.855789 15.738327 10.314006 74 C 12.182715 16.920482 10.180594 75 C 12.125364 16.768916 3.715046 76 C 5.748249 15.893333 3.863583 77 C 12.028161 11.522019 1.383596 78 C 16.462855 15.119504 4.240701 79 C 16.254300 15.266702 9.980485 80 C 11.732526 11.527016 12.654570 81 C 17.015229 10.666929 10.424546 82 C 14.869630 4.572341 10.141286 83 C 14.852372 4.816282 3.690148 84 C 17.285628 10.805932 3.984818 85 C 10.384845 7.661368 1.386690 86 C 11.246012 1.886922 4.104594 87 C 11.358941 1.886957 9.848139 88 C 10.383250 7.580581 12.631376 89 H 2.654335 7.668582 2.950386 90 H 3.181219 9.410752 3.009322 91 H 2.630670 8.586452 4.511181 92 H 6.059362 2.939847 3.749232 93 H 7.708205 2.537736 4.198783 94 H 7.389546 3.707853 2.846081 95 H 3.231667 8.669674 11.004765 96 H 2.230912 7.528140 10.069912 97 H 2.179819 9.224052 9.640616 98 H 7.888574 2.906952 10.319933 99 H 6.356003 3.195864 9.472009 100 H 6.521785 3.496632 11.255842 101 H 2.231813 12.757238 10.876142 102 H 1.572804 12.002665 9.371839 103 H 1.955686 13.749190 9.387071 104 H 1.542705 12.423001 4.421752 105 H 2.414310 12.990712 2.941131 106 H 2.368372 14.011405 4.433042 107 H 7.206679 10.059565 1.230545 108 H 8.885159 10.664929 1.023038 109 H 7.528172 11.749646 0.712719 110 H 8.433202 11.556143 12.481629 111 H 8.105096 9.846875 12.873210 112 H 6.925082 11.099163 13.386346 113 H 6.033623 16.178166 11.302258 114 H 4.857755 15.290151 10.347337 115 H 5.876018 16.491386 9.520965 116 H 11.693864 17.899123 10.260723 117 H 13.200746 17.115588 9.827410 118 H 12.185269 16.445653 11.166380 119 H 11.863313 17.475139 4.508154 120 H 11.823597 17.129876 2.724548 121 H 13.213819 16.663387 3.685522 122 H 4.722435 15.747304 4.218723 123 H 5.896108 15.457846 2.870717 124 H 5.901834 16.977177 3.801052 125 H 11.984007 10.571959 0.853237 126 H 11.947537 12.221444 0.549397 127 H 11.191269 11.785882 2.023741 128 H 16.468892 15.127845 3.143416 129 H 17.347763 14.611252 4.636713 130 H 16.419496 16.137622 4.645134 131 H 15.945782 16.236878 9.579830 132 H 17.252014 15.019248 9.598992 133 H 16.236616 15.265981 11.077579 134 H 10.867203 10.923807 12.937741 135 H 11.759927 12.416441 13.291008 136 H 12.656358 10.956512 12.768614 137 H 17.132133 11.754131 10.458762 138 H 17.666090 10.267893 9.641686 139 H 17.286824 10.289858 11.417564 140 H 14.921369 3.751710 9.413932 141 H 13.950539 4.501819 10.732994 142 H 15.759970 4.592512 10.783821 143 H 14.959823 4.313098 4.656669 144 H 15.789870 4.793973 3.119930 145 H 14.014947 4.385715 3.127687 146 H 17.672103 11.761691 4.354097 147 H 16.837762 10.911897 2.991801 148 H 18.146429 10.130435 3.915431 149 H 11.459659 7.492041 1.293026 150 H 10.140284 8.683345 1.091569 151 H 9.831705 6.977223 0.736006 152 H 10.238762 1.704713 3.720990 153 H 11.540082 1.065230 4.769831 154 H 11.926707 1.953880 3.248449 155 H 12.382950 2.008454 10.210585 156 H 11.306201 1.013464 9.185782 157 H 10.701009 1.760366 10.715229 158 H 10.980530 8.462844 12.864631 159 H 10.488507 6.816761 13.408597 160 H 9.344030 7.857355 12.457586 ---------------------------------------------------------------------- internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) scale atom vdw radii 1.50000000000000 1 Schmidt-Orthogonalized Set of 468 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 468 There are : 474 degrees of freedom There are likely: 1686 primitive internals Hydrogen nbas= 1, z= 1, nrfn= 5, rcut= 8.50, e_ref= -0.041462 Ha rcore= 0.00 zval= 1.00 1.00 n=1 L=0 occ= 1.00 e= -0.236684Ha -6.4405eV n=1 L=0 occ= 0.00 e= -0.844994Ha -22.9935eV n=2 L=1 occ= 0.00 e= -2.000000Ha -54.4228eV n=1 L=0 occ= 0.00 e= -0.117026Ha -3.1844eV eliminated n=2 L=1 occ= 0.00 e= -0.124498Ha -3.3878eV eliminated Carbon nbas= 2, z= 6, nrfn= 9, rcut= 8.50, e_ref= -0.046698 Ha rcore= 0.00 zval= 6.00 6.00 n=1 L=0 occ= 2.00 e= -10.036369Ha -273.1036eV n=2 L=0 occ= 2.00 e= -0.501075Ha -13.6350eV n=2 L=1 occ= 2.00 e= -0.190144Ha -5.1741eV n=2 L=0 occ= 0.00 e= -1.483231Ha -40.3608eV n=2 L=1 occ= 0.00 e= -1.167422Ha -31.7672eV n=3 L=2 occ= 0.00 e= -1.999995Ha -54.4227eV n=1 L=0 occ= 0.00 e= -0.117026Ha -3.1844eV eliminated n=2 L=1 occ= 0.00 e= -0.124498Ha -3.3878eV eliminated n=3 L=2 occ= 0.00 e= -0.491432Ha -13.3726eV eliminated Sulfur nbas= 3, z= 16, nrfn= 11, rcut= 8.50, e_ref= -0.033140 Ha rcore= 0.00 zval= 16.00 16.00 n=1 L=0 occ= 2.00 e= -88.102934Ha -2397.4038eV n=2 L=0 occ= 2.00 e= -7.727409Ha -210.2736eV n=2 L=1 occ= 6.00 e= -5.745220Ha -156.3355eV n=3 L=0 occ= 2.00 e= -0.625734Ha -17.0271eV n=3 L=1 occ= 4.00 e= -0.253726Ha -6.9042eV n=3 L=0 occ= 0.00 e= -1.442581Ha -39.2546eV n=3 L=1 occ= 0.00 e= -1.480181Ha -40.2778eV n=3 L=2 occ= 0.00 e= -1.576875Ha -42.9090eV n=1 L=0 occ= 0.00 e= -0.117026Ha -3.1844eV eliminated n=2 L=1 occ= 0.00 e= -0.124498Ha -3.3878eV eliminated n=3 L=2 occ= 0.00 e= -0.491432Ha -13.3726eV eliminated Gold nbas= 4, z= 79, nrfn= 11, rcut= 8.50, e_ref= -0.010114 Ha DSPP: PWC_PBE s 01d21 release rcore= 1.70 zval= 19.00 79.00 n=5 L=0 occ= 2.00 e= -4.059916Ha -110.4760eV n=5 L=1 occ= 6.00 e= -2.280564Ha -62.0573eV n=5 L=2 occ=10.00 e= -0.245850Ha -6.6899eV n=6 L=0 occ= 1.00 e= -0.204436Ha -5.5630eV n=5 L=2 occ= 0.00 e= -1.004068Ha -27.3221eV n=6 L=0 occ= 0.00 e= -0.836079Ha -22.7509eV n=6 L=1 occ= 0.00 e= -0.534182Ha -14.5358eV n=5 L=3 occ= 0.00 e= -0.079542Ha -2.1644eV eliminated n=1 L=0 occ= 0.00 e= -0.117026Ha -3.1844eV eliminated n=2 L=1 occ= 0.00 e= -0.124498Ha -3.3878eV eliminated n=3 L=2 occ= 0.00 e= -0.491432Ha -13.3726eV eliminated Note: calculation of reference xc derivative is turned on for pseudopotential with core density correction Symmetry orbitals C1 n norb representation 1 1888 a total number of valence orbitals: 1888 molecule charge= 0.0 active electron number= 1360.0 (without charge= 1360.0) electron temperature= 0.001_Ha 0.03_eV 316._K real array elements, matrices vectors etc: 88.7 MB integer arrays : 1.1 MB min recommended for all-incl workspace : 92.8 MB Total memory allocated for arrays : 182.7 MB Memory for temporary file storage on disk : 113.4 MB Total memory allocated : 296.1 MB Max memory requested : 6000.0 MB Total Energy Binding E Cnvgnce Time Iter Ef -18980.536598Ha -22.3541884Ha 1.40E-01 0.0m 1 Ef -18978.416352Ha -20.2339423Ha 8.53E-02 0.1m 2 Ef -18977.920191Ha -19.7377810Ha 5.10E-02 0.1m 3 Ef -18977.849507Ha -19.6670972Ha 3.04E-02 0.1m 4 Ef -18977.793028Ha -19.6106176Ha 1.09E-02 0.1m 5 Ef -18977.783361Ha -19.6009513Ha 3.42E-03 0.1m 6 Ef -18977.782288Ha -19.5998775Ha 1.73E-03 0.2m 7 Ef -18977.781981Ha -19.5995705Ha 8.53E-04 0.2m 8 Ef -18977.781820Ha -19.5994102Ha 4.10E-04 0.2m 9 Ef -18977.781741Ha -19.5993306Ha 2.38E-04 0.2m 10 Ef -18977.781701Ha -19.5992908Ha 8.68E-05 0.2m 11 Ef -18977.781699Ha -19.5992889Ha 4.00E-05 0.3m 12 Ef -18977.781700Ha -19.5992904Ha 2.32E-05 0.3m 13 Ef -18977.781705Ha -19.5992946Ha 1.19E-05 0.3m 14 Ef -18977.781707Ha -19.5992969Ha 5.62E-06 0.3m 15 Ef -18977.781707Ha -19.5992974Ha 3.22E-06 0.3m 16 Ef -18977.781708Ha -19.5992975Ha 1.85E-06 0.4m 17 Ef -18977.781707Ha -19.5992974Ha 9.63E-07 0.4m 18 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15000Ha -4.082eV Energy of Lowest Unoccupied Molecular Orbital: -0.11090Ha -3.018eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.069416 19.490361 17.723214 0.030243 -0.005316 0.008488 df S 13.130542 19.634791 20.921106 -0.022565 0.064929 -0.025080 df Au 16.498951 20.246673 8.716991 0.013919 -0.012150 -0.019584 df S 14.441662 22.023110 5.500750 -0.050770 -0.034008 0.018758 df Au 18.007035 24.432336 13.247709 -0.002502 0.013317 0.000110 df Au 22.076337 26.772158 15.512453 -0.007808 0.006554 -0.004302 df Au 13.408015 25.364245 10.988350 0.005303 0.009572 0.003884 df Au 14.551566 15.343941 13.160771 -0.010035 -0.008941 0.000739 df Au 10.437850 17.707103 15.306123 -0.001781 -0.010073 -0.002360 df Au 16.090245 10.874699 10.959672 -0.012423 -0.000383 0.002987 df Au 23.292315 22.473943 13.310781 0.009944 0.006334 0.000541 df Au 26.708757 20.294370 16.265483 0.003070 -0.002518 -0.003524 df Au 21.878858 26.301254 10.387519 -0.002001 0.003956 0.005068 df Au 27.308434 20.482542 11.165618 0.005333 -0.009073 0.004701 df Au 13.600984 20.890503 13.166477 -0.009378 0.003848 0.000688 df S 7.615904 14.810512 16.678398 0.049426 -0.026320 0.033855 df S 30.910950 18.664506 9.795998 -0.040478 -0.047553 -0.036052 df Au 24.175674 16.893095 13.297525 0.012195 -0.004686 0.000443 df Au 20.769829 20.904348 17.764745 -0.016356 -0.014515 0.020991 df S 22.149158 23.247030 20.951990 0.054771 -0.019248 -0.018670 df Au 21.498674 20.369735 8.744528 -0.033117 -0.017982 0.002336 df S 24.495183 21.254841 5.347224 -0.028724 0.056867 0.009676 df Au 24.148807 12.158570 15.456291 0.000038 0.006236 -0.004498 df S 20.926372 28.998410 7.144664 -0.059548 0.030727 0.037555 df S 20.966748 30.639878 16.938122 -0.047814 -0.028242 0.032286 df Au 19.817169 13.295491 13.218681 -0.001195 -0.008490 -0.000630 df S 28.142968 11.275729 17.050923 0.001621 0.071418 0.040386 df Au 23.886788 12.668069 10.303404 -0.001089 0.000842 0.009610 df S 27.014913 12.289269 7.186263 0.067095 0.060085 0.050124 df S 29.112769 18.775807 19.504091 0.017275 -0.071484 -0.040577 df Au 16.145869 11.387941 16.081848 -0.003583 -0.001576 -0.003620 df S 13.575820 10.044734 19.286244 -0.063133 0.016953 -0.039045 df S 12.718511 8.689994 9.541351 -0.020274 0.059649 -0.036012 df S 13.249799 29.385295 9.576527 0.054799 -0.012480 -0.033124 df Au 19.683533 16.143529 17.755616 -0.007966 0.031477 0.008512 df S 20.986133 13.529120 20.959320 -0.045793 -0.047140 -0.022511 df Au 19.056771 16.103327 8.736972 -0.006966 0.023428 -0.020837 df S 18.562089 13.403681 5.557446 0.052031 -0.019109 0.017897 df Au 13.746029 24.963917 16.108900 0.001213 0.003671 -0.003608 df Au 11.052093 17.724808 10.165794 0.000558 0.000461 0.009883 df S 9.204197 15.283159 6.952138 0.019987 -0.091001 0.048827 df S 13.803323 27.817229 19.356734 0.045980 0.047301 -0.036759 df Au 10.463411 12.282933 18.069573 0.014688 0.005352 -0.003826 df Au 10.784107 11.983121 8.240202 -0.002341 0.044388 -0.008973 df Au 17.315754 29.423050 18.223932 -0.002074 -0.017502 -0.005209 df Au 17.088776 29.403881 8.275223 0.007931 -0.015553 0.005503 df Au 28.720677 14.960192 18.358700 -0.014574 -0.006758 -0.013324 df Au 29.067348 15.318741 8.482622 -0.037120 -0.023070 -0.010543 df Au 20.170302 9.942450 7.021076 -0.003573 0.010837 0.009499 df S 21.297866 6.606894 9.164505 -0.038860 0.019959 0.022344 df Au 20.836806 6.969548 13.186148 -0.000660 0.003038 0.002370 df Au 20.489779 9.927102 19.354117 0.003636 0.031899 -0.000242 df S 20.494515 6.439587 17.189310 0.030225 0.036639 -0.020873 df Au 26.092834 24.464683 7.191851 -0.002879 -0.003006 0.010527 df S 28.391586 27.046657 9.278135 -0.007101 -0.049380 0.000127 df Au 28.283946 26.557119 13.402019 -0.005374 -0.004786 -0.000704 df Au 25.651844 24.773483 19.543699 0.001173 -0.003206 -0.017048 df S 28.703249 26.503449 17.538082 -0.046754 0.003366 -0.005088 df Au 10.657357 22.354910 6.943690 0.002271 -0.001017 0.016336 df S 7.211899 23.008353 8.954302 0.041839 0.016436 0.005133 df Au 7.593212 23.172105 13.089351 0.006956 -0.001896 0.000592 df Au 10.298461 21.870763 19.286316 0.015985 -0.013110 -0.007749 df S 7.305497 23.585384 17.209706 0.025570 -0.043899 -0.000749 df Au 18.913411 18.889212 13.236736 -0.000233 -0.000459 -0.000217 df C 5.920265 15.978931 6.703098 0.009820 -0.000929 -0.000499 df C 13.366198 6.331494 7.239305 0.017068 0.013437 0.015288 df C 5.374573 15.940326 18.914667 0.017526 0.014911 -0.015560 df C 13.242648 6.716720 19.415738 0.022526 0.017986 -0.006861 df C 4.238256 24.124132 18.479547 0.015406 0.002318 0.005358 df C 4.532968 24.548825 7.631470 0.010234 -0.011912 -0.004100 df C 14.873626 20.634616 2.528898 0.015100 0.008195 0.025495 df C 14.462603 20.423452 23.851355 -0.018493 -0.004214 -0.011961 df C 11.065838 29.741128 19.490646 0.004104 -0.028088 -0.007186 df C 23.021994 31.975076 19.238534 0.004487 -0.021871 -0.016641 df C 22.913617 31.688659 7.020420 0.005131 -0.028517 0.007083 df C 10.862616 30.034047 7.301113 0.002473 -0.022280 0.016285 df C 22.729931 21.773461 2.614618 0.045400 -0.000379 0.014574 df C 31.110288 28.571722 8.013764 -0.014897 -0.002199 -0.004428 df C 30.716176 28.849886 18.860382 -0.005907 -0.014837 0.004466 df C 22.171261 21.782904 23.913672 -0.016937 0.003725 -0.025327 df C 32.154123 20.157574 19.699537 -0.026028 0.010686 -0.007033 df C 28.099528 8.640472 19.164252 -0.000784 0.009204 -0.004828 df C 28.066915 9.101455 6.973368 -0.003369 0.009677 -0.000337 df C 32.665103 20.420252 7.530214 -0.020109 0.008413 0.015581 df C 19.624513 14.477887 2.620464 -0.015725 0.008415 0.026878 df C 21.251882 3.565766 7.756558 0.011634 0.011024 0.015981 df C 21.465287 3.565832 18.610285 -0.014788 0.007314 -0.014729 df C 19.621499 14.325221 23.869842 0.013506 -0.012575 -0.010204 df H 5.015965 14.491519 5.575421 0.002263 -0.002422 0.000469 df H 6.011632 17.783743 5.686794 0.010056 -0.000113 0.000431 df H 4.971247 16.226043 8.524897 0.000512 0.000689 -0.001026 df H 11.450535 5.555506 7.085022 -0.000342 0.008386 0.010413 df H 14.566396 4.795625 7.934549 -0.005334 -0.004945 -0.004185 df H 13.964219 7.006826 5.378313 -0.004289 -0.002754 -0.000991 df H 6.106966 16.383309 20.795992 -0.003816 -0.003120 0.000417 df H 4.215813 14.226123 19.029375 0.008315 -0.001780 -0.010583 df H 4.119260 17.430932 18.218123 -0.007163 -0.004551 0.005581 df H 14.907244 5.493342 19.501847 -0.011427 -0.011218 0.003787 df H 12.011104 6.039309 17.899504 0.002439 0.002691 -0.001097 df H 12.324387 6.607677 21.270459 0.006822 0.013650 0.001336 df H 4.217515 24.107686 20.552930 -0.003259 0.000448 0.001825 df H 2.972169 22.681751 17.710209 0.006013 0.000199 -0.003879 df H 3.695710 25.982204 17.738993 0.005096 -0.000176 -0.003965 df H 2.915290 23.476070 8.355901 0.003981 -0.002687 0.003991 df H 4.562384 24.548888 5.557932 -0.002464 0.001589 -0.001928 df H 4.475574 26.477718 8.377235 0.004255 -0.003516 0.004057 df H 13.618650 19.009822 2.325393 0.000241 0.005028 0.004996 df H 16.790516 20.153794 1.933261 -0.005760 -0.000986 -0.010169 df H 14.226184 22.203612 1.346843 0.001433 0.004956 0.011892 df H 15.936442 21.837945 23.586860 -0.002247 -0.006101 -0.005651 df H 15.316411 18.607897 24.326841 -0.005976 -0.000482 -0.011505 df H 13.086508 20.974379 25.296527 0.002053 -0.000966 0.002663 df H 11.401894 30.572302 21.358173 0.008272 -0.012763 0.000961 df H 9.179827 28.894198 19.553634 -0.004759 0.015528 0.004373 df H 11.104064 31.164202 17.992017 0.001903 -0.003809 -0.000864 df H 22.098200 33.824441 19.389956 -0.005629 -0.006292 -0.010577 df H 24.945795 32.343774 18.571113 -0.000462 0.008111 0.005794 df H 23.026820 31.077781 21.101400 -0.000770 0.005013 0.001044 df H 22.418412 33.023227 8.519176 -0.000495 -0.004393 0.001086 df H 22.343361 32.370774 5.148649 -0.003459 -0.014591 -0.001405 df H 24.970499 31.489237 6.964628 -0.001074 0.016549 -0.004182 df H 8.924108 29.758091 7.972231 -0.002272 0.007798 -0.005583 df H 11.142029 29.211095 5.424868 -0.000654 0.005077 -0.000624 df H 11.152850 32.082216 7.182946 0.007695 -0.004411 0.010497 df H 22.646491 19.978107 1.612384 0.010361 0.011397 -0.006247 df H 22.577573 23.095183 1.038210 -0.028510 -0.021585 -0.005858 df H 21.148433 22.272088 3.824316 0.032554 0.007653 0.022571 df H 31.121695 28.587483 5.940196 0.002623 0.001408 -0.001741 df H 32.782522 27.611265 8.762118 -0.005122 -0.001540 0.004026 df H 31.028350 30.495686 8.778030 -0.004161 -0.002090 0.003991 df H 30.133161 30.683253 18.103255 -0.002417 -0.005274 -0.004102 df H 32.601582 28.382265 18.139466 -0.002769 -0.003660 -0.004001 df H 30.682758 28.848523 20.933590 0.001790 0.002314 0.001886 df H 20.536038 20.643004 24.448786 0.005010 0.000881 0.008695 df H 22.223042 23.463674 25.116364 -0.001874 0.004135 -0.012201 df H 23.917051 20.704807 24.129183 -0.001558 0.005249 -0.005251 df H 32.375040 22.212089 19.764196 0.015206 -0.004194 0.004067 df H 33.384073 19.403506 18.220147 -0.004602 0.000478 -0.001075 df H 32.667362 19.445014 21.576069 -0.014973 -0.000809 0.000994 df H 28.197301 7.089704 17.789753 0.000003 0.006887 -0.007957 df H 26.362697 8.507205 20.282418 0.000334 -0.001235 -0.001288 df H 29.782027 8.678590 20.378468 0.000742 0.001921 0.000092 df H 28.269969 8.150573 8.799830 -0.001176 -0.000177 -0.001177 df H 29.838530 9.059297 5.895813 0.001026 0.002950 0.000497 df H 26.484411 8.287800 5.910472 -0.005136 0.009478 0.000662 df H 33.395435 22.226376 8.228051 0.007412 -0.002206 -0.005170 df H 31.818759 20.620497 5.653685 0.005123 -0.001692 -0.000816 df H 34.291780 19.143747 7.399091 -0.007823 -0.004317 0.010285 df H 21.655617 14.157906 2.443466 -0.004121 -0.001927 0.004295 df H 19.162360 16.409144 2.062766 0.003819 -0.004525 -0.009582 df H 18.579230 13.185041 1.390849 -0.004933 -0.001455 0.011624 df H 19.348457 3.221440 7.031652 0.002732 0.006052 0.001547 df H 21.807594 2.012992 9.013675 -0.001887 -0.005343 -0.003343 df H 22.538210 3.692298 6.138680 -0.002024 0.004211 0.000492 df H 23.400384 3.795429 19.295210 -0.004499 0.004593 -0.001677 df H 21.365624 1.915169 17.358611 0.003157 -0.004008 0.002788 df H 20.221976 3.326609 20.248848 0.000391 0.004810 -0.000346 df H 20.750194 15.992457 24.310629 0.003839 -0.004997 -0.011760 df H 19.820405 12.881811 25.338575 -0.000771 0.001965 0.002148 df H 17.657657 14.848249 23.541425 0.006924 -0.000095 -0.007201 df binding energy -19.9884802Ha -543.91445eV -12543.211kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.1582815Ha Electrostatic = -0.0610128Ha Exchange-correlation = 8.3140747Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3891828Ha ===================== Total DFT-D energy = -18978.1708902Ha Total Energy Binding E Time Iter Ef -18978.170890Ha -19.9884802Ha 0.5m 19 Df binding energy extrapolated to T=0K -19.9884802 Ha -543.91445 eV ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.503569 10.313855 9.378721 2 S 6.948384 10.390284 11.070973 3 Au 8.730869 10.714078 4.612833 4 S 7.642198 11.654128 2.910872 5 Au 9.528912 12.929035 7.010386 6 Au 11.682295 14.167216 8.208837 7 Au 7.095216 13.422181 5.814785 8 Au 7.700357 8.119664 6.964380 9 Au 5.523472 9.370195 8.099651 10 Au 8.514591 5.754643 5.799609 11 Au 12.325762 11.892698 7.043762 12 Au 14.133666 10.739318 8.607323 13 Au 11.577793 13.918024 5.496838 14 Au 14.451001 10.838895 5.908590 15 Au 7.197331 11.054778 6.967400 16 S 4.030163 7.837386 8.825828 17 S 16.357370 9.876831 5.183819 18 Au 12.793216 8.939441 7.036747 19 Au 10.990920 11.062104 9.400698 20 S 11.720830 12.301798 11.087315 21 Au 11.376608 10.779199 4.627405 22 S 12.962292 11.247578 2.829629 23 Au 12.778999 6.434038 8.179117 24 S 11.073759 15.345298 3.780793 25 S 11.095125 16.213925 8.963268 26 Au 10.486794 7.035671 6.995025 27 S 14.892617 5.966859 9.022960 28 Au 12.640344 6.703654 5.452326 29 S 14.295676 6.503201 3.802807 30 S 15.405814 9.935729 10.321120 31 Au 8.544026 6.026239 8.510148 32 S 7.184015 5.315444 10.205841 33 S 6.730346 4.598547 5.049065 34 S 7.011492 15.550029 5.067680 35 Au 10.416077 8.542788 9.395867 36 S 11.105383 7.159302 11.091194 37 Au 10.084409 8.521514 4.623406 38 S 9.822634 7.092923 2.940874 39 Au 7.274085 13.210336 8.524463 40 Au 5.848516 9.379565 5.379506 41 S 4.870652 8.087499 3.678913 42 S 7.304404 14.720244 10.243143 43 Au 5.536998 6.499848 9.562006 44 Au 5.706704 6.341195 4.360527 45 Au 9.163102 15.570007 9.643689 46 Au 9.042991 15.559864 4.379059 47 Au 15.198328 7.916593 9.715006 48 Au 15.381778 8.106329 4.488810 49 Au 10.673664 5.261318 3.715394 50 S 11.270345 3.496218 4.849647 51 Au 11.026363 3.688126 6.977809 52 Au 10.842724 5.253196 10.241757 53 S 10.845230 3.407683 9.096191 54 Au 13.807733 12.946153 3.805764 55 S 15.024181 14.312475 4.909778 56 Au 14.967220 14.053422 7.092043 57 Au 13.574371 13.109563 10.342080 58 S 15.189105 14.025021 9.280754 59 Au 5.639631 11.829709 3.674442 60 S 3.816373 12.175496 4.738413 61 Au 4.018155 12.262150 6.926586 62 Au 5.449711 11.573509 10.205879 63 S 3.865902 12.480848 9.106984 64 Au 10.008546 9.995740 7.004579 65 C 3.132869 8.455686 3.547127 66 C 7.073087 3.350482 3.830875 67 C 2.844101 8.435257 10.009211 68 C 7.007707 3.554335 10.274366 69 C 2.242788 12.765941 9.778955 70 C 2.398743 12.990678 4.038400 71 C 7.870784 10.919369 1.338235 72 C 7.653280 10.807625 12.621594 73 C 5.855789 15.738327 10.314006 74 C 12.182715 16.920482 10.180594 75 C 12.125364 16.768916 3.715046 76 C 5.748249 15.893333 3.863583 77 C 12.028161 11.522019 1.383596 78 C 16.462855 15.119504 4.240701 79 C 16.254300 15.266702 9.980485 80 C 11.732526 11.527016 12.654570 81 C 17.015229 10.666929 10.424546 82 C 14.869630 4.572341 10.141286 83 C 14.852372 4.816282 3.690148 84 C 17.285628 10.805932 3.984818 85 C 10.384845 7.661368 1.386690 86 C 11.246012 1.886922 4.104594 87 C 11.358941 1.886957 9.848139 88 C 10.383250 7.580581 12.631376 89 H 2.654335 7.668582 2.950386 90 H 3.181219 9.410752 3.009322 91 H 2.630670 8.586452 4.511181 92 H 6.059362 2.939847 3.749232 93 H 7.708205 2.537736 4.198783 94 H 7.389546 3.707853 2.846081 95 H 3.231667 8.669674 11.004765 96 H 2.230912 7.528140 10.069912 97 H 2.179819 9.224052 9.640616 98 H 7.888574 2.906952 10.319933 99 H 6.356003 3.195864 9.472009 100 H 6.521785 3.496632 11.255842 101 H 2.231813 12.757238 10.876142 102 H 1.572804 12.002665 9.371839 103 H 1.955686 13.749190 9.387071 104 H 1.542705 12.423001 4.421752 105 H 2.414310 12.990712 2.941131 106 H 2.368372 14.011405 4.433042 107 H 7.206679 10.059565 1.230545 108 H 8.885159 10.664929 1.023038 109 H 7.528172 11.749646 0.712719 110 H 8.433202 11.556143 12.481629 111 H 8.105096 9.846875 12.873210 112 H 6.925082 11.099163 13.386346 113 H 6.033623 16.178166 11.302258 114 H 4.857755 15.290151 10.347337 115 H 5.876018 16.491386 9.520965 116 H 11.693864 17.899123 10.260723 117 H 13.200746 17.115588 9.827410 118 H 12.185269 16.445653 11.166380 119 H 11.863313 17.475139 4.508154 120 H 11.823597 17.129876 2.724548 121 H 13.213819 16.663387 3.685522 122 H 4.722435 15.747304 4.218723 123 H 5.896108 15.457846 2.870717 124 H 5.901834 16.977177 3.801052 125 H 11.984007 10.571959 0.853237 126 H 11.947537 12.221444 0.549397 127 H 11.191269 11.785882 2.023741 128 H 16.468892 15.127845 3.143416 129 H 17.347763 14.611252 4.636713 130 H 16.419496 16.137622 4.645134 131 H 15.945782 16.236878 9.579830 132 H 17.252014 15.019248 9.598992 133 H 16.236616 15.265981 11.077579 134 H 10.867203 10.923807 12.937741 135 H 11.759927 12.416441 13.291008 136 H 12.656358 10.956512 12.768614 137 H 17.132133 11.754131 10.458762 138 H 17.666090 10.267893 9.641686 139 H 17.286824 10.289858 11.417564 140 H 14.921369 3.751710 9.413932 141 H 13.950539 4.501819 10.732994 142 H 15.759970 4.592512 10.783821 143 H 14.959823 4.313098 4.656669 144 H 15.789870 4.793973 3.119930 145 H 14.014947 4.385715 3.127687 146 H 17.672103 11.761691 4.354097 147 H 16.837762 10.911897 2.991801 148 H 18.146429 10.130435 3.915431 149 H 11.459659 7.492041 1.293026 150 H 10.140284 8.683345 1.091569 151 H 9.831705 6.977223 0.736006 152 H 10.238762 1.704713 3.720990 153 H 11.540082 1.065230 4.769831 154 H 11.926707 1.953880 3.248449 155 H 12.382950 2.008454 10.210585 156 H 11.306201 1.013464 9.185782 157 H 10.701009 1.760366 10.715229 158 H 10.980530 8.462844 12.864631 159 H 10.488507 6.816761 13.408597 160 H 9.344030 7.857355 12.457586 ---------------------------------------------------------------------- Geometry optimization: predicted energy change is -0.151927 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.968688 opt== Cycle Total Energy Energy change Max Gradient Max Displacement opt== tolerance:....... 0.0000100 0.001058 0.009449 opt== 1 -18978.1708902 0.0000000 0.224657 0.327692 Step 1 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.199885E+02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.224657E+00 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.327692E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18977.989042Ha -19.8066322Ha 1.54E-02 0.6m 1 Ef -18978.000538Ha -19.8181277Ha 1.19E-02 0.6m 2 Ef -18978.008517Ha -19.8261069Ha 4.10E-03 0.6m 3 Ef -18978.007966Ha -19.8255555Ha 1.04E-03 0.6m 4 Ef -18978.007734Ha -19.8253236Ha 5.40E-04 0.6m 5 Ef -18978.007662Ha -19.8252523Ha 2.14E-04 0.7m 6 Ef -18978.007661Ha -19.8252509Ha 1.08E-04 0.7m 7 Ef -18978.007667Ha -19.8252570Ha 5.05E-05 0.7m 8 Ef -18978.007670Ha -19.8252603Ha 2.18E-05 0.7m 9 Ef -18978.007671Ha -19.8252614Ha 1.36E-05 0.7m 10 Ef -18978.007673Ha -19.8252626Ha 8.14E-06 0.8m 11 Ef -18978.007674Ha -19.8252641Ha 4.26E-06 0.8m 12 Ef -18978.007675Ha -19.8252652Ha 2.30E-06 0.8m 13 Ef -18978.007676Ha -19.8252658Ha 1.05E-06 0.8m 14 Ef -18978.007676Ha -19.8252660Ha 5.50E-07 0.8m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15178Ha -4.130eV Energy of Lowest Unoccupied Molecular Orbital: -0.11184Ha -3.043eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.060956 19.484186 17.735638 0.028174 -0.004683 0.006552 df S 13.092759 19.622716 20.945564 -0.012818 0.048763 -0.019706 df Au 16.493343 20.257859 8.714321 0.014043 -0.012019 -0.014792 df S 14.412962 22.069392 5.470775 -0.037796 -0.028724 0.016939 df Au 18.015982 24.440088 13.249113 -0.002250 0.012300 0.000159 df Au 22.112410 26.776571 15.506254 -0.006225 0.003778 -0.005199 df Au 13.393598 25.374558 10.996927 0.004648 0.006332 0.005055 df Au 14.536947 15.338392 13.170729 -0.009277 -0.008101 0.000911 df Au 10.415078 17.730499 15.312836 -0.000254 -0.006928 -0.003329 df Au 16.090911 10.843094 10.976689 -0.009194 0.000551 0.004355 df Au 23.296499 22.459627 13.308385 0.008883 0.005777 0.000293 df Au 26.735376 20.299302 16.274045 0.001874 -0.002406 -0.004671 df Au 21.908390 26.304305 10.371303 -0.001823 0.002746 0.005870 df Au 27.332071 20.484171 11.165855 0.003146 -0.006531 0.005516 df Au 13.611645 20.892434 13.173538 -0.008534 0.003401 0.000637 df S 7.547819 14.839911 16.706371 0.041894 -0.020050 0.026160 df S 30.972242 18.672919 9.785449 -0.035031 -0.037749 -0.028810 df Au 24.188839 16.871822 13.297709 0.011140 -0.004238 0.000682 df Au 20.782513 20.917954 17.777012 -0.016244 -0.015262 0.015678 df S 22.178712 23.305626 20.991905 0.042208 -0.016589 -0.017217 df Au 21.514223 20.358955 8.741151 -0.030661 -0.016088 0.003164 df S 24.515265 21.238518 5.335855 -0.018208 0.042893 0.012015 df Au 24.141459 12.114674 15.453997 -0.001472 0.005339 -0.004815 df S 20.984971 29.001448 7.085693 -0.047133 0.022911 0.032404 df S 21.026702 30.680073 16.948988 -0.038962 -0.025213 0.025397 df Au 19.810116 13.293646 13.226130 -0.001027 -0.007677 -0.000646 df S 28.131583 11.179787 17.078382 -0.000419 0.054440 0.030604 df Au 23.873522 12.615474 10.294290 -0.001362 0.000489 0.008988 df S 26.968821 12.200476 7.131181 0.050135 0.041413 0.039298 df S 29.139606 18.815895 19.563759 0.012693 -0.055375 -0.034287 df Au 16.143086 11.365651 16.106044 -0.002993 -0.000668 -0.004634 df S 13.590544 10.008998 19.353505 -0.048816 0.014104 -0.033444 df S 12.706757 8.617465 9.553306 -0.014802 0.049980 -0.028854 df S 13.212017 29.423395 9.567422 0.044979 -0.012212 -0.026153 df Au 19.700688 16.128004 17.767374 -0.007850 0.028978 0.006487 df S 21.029425 13.490626 20.981129 -0.036115 -0.032231 -0.018426 df Au 19.049113 16.079588 8.731617 -0.005499 0.023234 -0.015809 df S 18.541239 13.345784 5.519605 0.042338 -0.013133 0.017096 df Au 13.739957 24.974268 16.127331 0.001773 0.002627 -0.004593 df Au 11.024060 17.750439 10.163226 0.000920 0.000520 0.009623 df S 9.161505 15.349560 6.910477 0.011511 -0.066432 0.038252 df S 13.777896 27.819547 19.416364 0.037208 0.036403 -0.031881 df Au 10.401124 12.251273 18.135949 0.010897 0.004731 -0.003399 df Au 10.722844 11.941608 8.237131 0.002905 0.028616 -0.003255 df Au 17.322581 29.496525 18.277712 -0.001088 -0.013801 -0.004942 df Au 17.092754 29.474822 8.221854 0.005819 -0.012177 0.005109 df Au 28.771748 14.919125 18.445410 -0.011365 -0.002469 -0.010534 df Au 29.128964 15.266207 8.460691 -0.026077 -0.010957 -0.004492 df Au 20.167666 9.812611 6.962806 -0.001021 0.007068 0.005691 df S 21.338710 6.394089 9.056876 -0.032937 0.013277 0.015766 df Au 20.913462 6.647752 13.159502 -0.000927 0.006871 0.001308 df Au 20.560990 9.780194 19.384329 0.001496 0.019575 -0.000892 df S 20.584622 6.204235 17.246017 0.026616 0.026283 -0.014855 df Au 26.216939 24.490427 7.182617 -0.004016 -0.000743 0.008007 df S 28.546598 27.182799 9.247842 -0.000970 -0.038229 0.001783 df Au 28.502614 26.781859 13.428025 -0.005788 -0.005323 -0.000553 df Au 25.734510 24.907142 19.606157 0.002079 -0.003000 -0.010986 df S 28.849790 26.711958 17.615241 -0.036636 0.005759 -0.005801 df Au 10.549693 22.435804 6.892198 0.000660 -0.001827 0.011094 df S 7.007682 23.115934 8.875568 0.030849 0.015967 0.005138 df Au 7.290796 23.286815 13.063825 0.007990 -0.002332 0.000689 df Au 10.153450 21.891357 19.306200 0.010513 -0.007244 -0.006184 df S 7.067614 23.646156 17.239498 0.015119 -0.034819 -0.003172 df Au 18.916843 18.883772 13.240752 -0.000242 -0.000397 -0.000237 df C 5.852635 16.043804 6.664843 0.007627 -0.000147 -0.001965 df C 13.381866 6.261822 7.222048 0.015859 0.011066 0.013465 df C 5.321998 16.006544 18.973423 0.015047 0.013944 -0.013338 df C 13.256310 6.654097 19.468109 0.018406 0.014734 -0.005816 df C 3.986877 24.123489 18.558490 0.012574 0.003782 0.005504 df C 4.361663 24.703230 7.487451 0.007291 -0.010970 -0.004500 df C 14.845997 20.615581 2.489725 0.014118 0.006594 0.020090 df C 14.470278 20.465670 23.882986 -0.015618 -0.004592 -0.007590 df C 11.017649 29.756247 19.538108 0.003654 -0.023003 -0.006387 df C 23.108710 31.982707 19.276709 0.004813 -0.019568 -0.013866 df C 22.997605 31.705967 6.972854 0.004075 -0.023611 0.006362 df C 10.810285 30.041028 7.265281 0.001161 -0.019939 0.014144 df C 22.677190 21.796347 2.590827 0.040962 -0.004786 0.006929 df C 31.270619 28.684873 7.912433 -0.012851 -0.000160 -0.004648 df C 30.798026 29.116161 18.986643 -0.003221 -0.012871 0.004934 df C 22.224363 21.776826 23.963895 -0.015869 0.002528 -0.020077 df C 32.205779 20.209657 19.738338 -0.021864 0.008971 -0.006069 df C 28.040700 8.544162 19.225993 -0.000272 0.006520 -0.003999 df C 28.032245 8.990224 6.919000 -0.002759 0.007159 -0.001617 df C 32.701864 20.449360 7.484050 -0.017833 0.008647 0.013920 df C 19.659243 14.452359 2.572262 -0.013963 0.008050 0.020934 df C 21.250563 3.367304 7.570067 0.012214 0.008018 0.013583 df C 21.628464 3.358636 18.723636 -0.014244 0.003923 -0.012627 df C 19.600355 14.296519 23.903017 0.012061 -0.010180 -0.006002 df H 4.943407 14.565381 5.530809 0.001434 -0.001410 0.000322 df H 5.886386 17.858325 5.663120 0.006991 -0.000061 0.000182 df H 4.910842 16.266615 8.494982 0.000060 0.000963 -0.000819 df H 11.498951 5.414286 7.004327 -0.000820 0.005317 0.007409 df H 14.618985 4.763671 7.938440 -0.005011 -0.005307 -0.003373 df H 13.995489 6.971752 5.377470 -0.004489 -0.002526 -0.001666 df H 6.095227 16.460445 20.837490 -0.003704 -0.003545 0.001131 df H 4.093336 14.342659 19.156602 0.005155 -0.001663 -0.007557 df H 4.118773 17.527753 18.248167 -0.007052 -0.004236 0.004423 df H 14.980856 5.510029 19.515247 -0.008342 -0.009979 0.003697 df H 12.029177 5.961798 17.952760 0.000996 0.001558 -0.000339 df H 12.344017 6.446486 21.319900 0.004795 0.009576 0.001710 df H 4.020652 24.068182 20.628886 -0.002898 0.000291 0.001013 df H 2.707085 22.681767 17.804209 0.003856 0.000561 -0.003508 df H 3.383501 25.985205 17.877010 0.003050 -0.000381 -0.003168 df H 2.695387 23.664045 8.148967 0.002439 -0.001610 0.003221 df H 4.464830 24.692745 5.418208 -0.002031 0.001483 -0.001085 df H 4.288595 26.641500 8.212445 0.002551 -0.002616 0.003665 df H 13.601279 18.977059 2.285847 -0.000882 0.003877 0.002601 df H 16.788038 20.128733 1.979495 -0.004146 -0.000556 -0.008814 df H 14.226917 22.130118 1.219004 0.000919 0.004071 0.007632 df H 15.924912 21.906039 23.611994 -0.000263 -0.004982 -0.003807 df H 15.368796 18.686390 24.429677 -0.003403 -0.000583 -0.007543 df H 13.080732 21.023949 25.312302 0.001947 -0.001012 0.002343 df H 11.268136 30.630841 21.402355 0.005412 -0.008826 0.001612 df H 9.173154 28.815491 19.564382 -0.004776 0.012094 0.004086 df H 11.033824 31.183313 18.040591 0.001397 -0.001902 -0.000058 df H 22.264182 33.867173 19.497237 -0.004102 -0.003330 -0.007630 df H 25.032748 32.289476 18.576628 -0.000183 0.007738 0.004558 df H 23.103706 31.045291 21.120927 -0.001223 0.004965 0.001459 df H 22.525169 33.054368 8.469538 -0.000793 -0.002261 0.000409 df H 22.495341 32.455665 5.104954 -0.002210 -0.010229 -0.001753 df H 25.044645 31.398541 6.952896 0.000443 0.013527 -0.004364 df H 8.890964 29.712758 7.968653 -0.002282 0.007438 -0.004424 df H 11.107519 29.181415 5.406642 -0.000197 0.005128 -0.001399 df H 11.020106 32.097775 7.077505 0.005301 -0.002211 0.007376 df H 22.549727 20.018001 1.548108 0.006340 0.007243 -0.005938 df H 22.690676 23.213223 1.081128 -0.026003 -0.013400 -0.007481 df H 20.999381 22.306190 3.677184 0.020048 0.007346 0.017322 df H 31.235427 28.634600 5.841076 0.002400 0.001220 -0.001230 df H 32.970270 27.755539 8.644125 -0.003532 -0.000640 0.003637 df H 31.220355 30.636276 8.607554 -0.002320 -0.001575 0.003399 df H 30.208414 30.956259 18.244021 -0.001134 -0.003549 -0.003619 df H 32.719597 28.709957 18.325799 -0.001677 -0.002107 -0.003309 df H 30.703919 29.088461 21.056032 0.001388 0.002147 0.001108 df H 20.574009 20.619310 24.418168 0.003641 0.000454 0.007894 df H 22.260987 23.396553 25.254677 -0.001140 0.003479 -0.007648 df H 23.967613 20.685093 24.181846 -0.000087 0.004234 -0.002696 df H 32.329498 22.275935 19.751369 0.012916 -0.002257 0.004139 df H 33.451409 19.460136 18.266291 -0.002563 -0.000198 -0.000486 df H 32.797474 19.561404 21.618146 -0.010432 -0.000333 0.001471 df H 28.117786 6.943662 17.908680 0.000234 0.004636 -0.005737 df H 26.296532 8.462079 20.339133 0.000147 -0.001528 -0.001231 df H 29.715149 8.568718 20.451235 0.000638 0.000986 0.000090 df H 28.257695 8.059051 8.754171 -0.001212 -0.000700 -0.000877 df H 29.796596 8.939340 5.830723 0.000692 0.001717 0.000208 df H 26.469005 8.117359 5.874090 -0.003910 0.006566 0.000261 df H 33.378663 22.269558 8.202040 0.007425 -0.001798 -0.004321 df H 31.810284 20.641814 5.626158 0.004832 -0.002086 -0.001445 df H 34.377117 19.238705 7.287025 -0.004417 -0.003341 0.007415 df H 21.697878 14.149785 2.398226 -0.002620 -0.002299 0.002034 df H 19.186799 16.405380 2.095330 0.002943 -0.003127 -0.008421 df H 18.650847 13.207955 1.258061 -0.003799 -0.001518 0.007528 df H 19.338016 3.017169 6.860758 0.001752 0.004429 0.000366 df H 21.823750 1.813077 8.815159 -0.001876 -0.004332 -0.002867 df H 22.518680 3.498625 5.936499 -0.002022 0.002989 -0.000263 df H 23.572650 3.604046 19.390007 -0.003133 0.003273 -0.000390 df H 21.528934 1.706606 17.476224 0.002884 -0.003122 0.002572 df H 20.409873 3.103215 20.379306 0.000823 0.003574 0.000368 df H 20.674119 15.986318 24.411496 0.002667 -0.002588 -0.007700 df H 19.809563 12.838671 25.355453 -0.000646 0.002042 0.001805 df H 17.621915 14.790963 23.583490 0.004768 0.001192 -0.005015 df binding energy -20.2128623Ha -550.02020eV -12684.016kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6729815Ha Electrostatic = -1.5489652Ha Exchange-correlation = 8.0907584Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3875963Ha ===================== Total DFT-D energy = -18978.3952723Ha Total Energy Binding E Time Iter Ef -18978.395272Ha -20.2128623Ha 0.9m 16 Df binding energy extrapolated to T=0K -20.2128623 Ha -550.02020 eV Evaluating last optimization step: Predicted energy change = -0.151927 Ha Actual energy change = -0.224382 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.499092 10.310587 9.385295 2 S 6.928389 10.383894 11.083915 3 Au 8.727901 10.719997 4.611420 4 S 7.627011 11.678619 2.895009 5 Au 9.533647 12.933137 7.011129 6 Au 11.701384 14.169551 8.205556 7 Au 7.087587 13.427638 5.819323 8 Au 7.692621 8.116727 6.969650 9 Au 5.511422 9.382576 8.103204 10 Au 8.514944 5.737918 5.808614 11 Au 12.327976 11.885123 7.042494 12 Au 14.147751 10.741928 8.611854 13 Au 11.593421 13.919639 5.488257 14 Au 14.463509 10.839757 5.908716 15 Au 7.202972 11.055800 6.971136 16 S 3.994134 7.852943 8.840631 17 S 16.389804 9.881283 5.178237 18 Au 12.800182 8.928184 7.036844 19 Au 10.997632 11.069305 9.407190 20 S 11.736469 12.332806 11.108438 21 Au 11.384837 10.773495 4.625618 22 S 12.972920 11.238940 2.823613 23 Au 12.775110 6.410809 8.177903 24 S 11.104769 15.346905 3.749587 25 S 11.126852 16.235196 8.969018 26 Au 10.483062 7.034695 6.998967 27 S 14.886593 5.916089 9.037491 28 Au 12.633324 6.675822 5.447504 29 S 14.271286 6.456214 3.773659 30 S 15.420016 9.956943 10.352695 31 Au 8.542553 6.014443 8.522952 32 S 7.191806 5.296533 10.241434 33 S 6.724126 4.560166 5.055392 34 S 6.991498 15.570190 5.062862 35 Au 10.425155 8.534572 9.402089 36 S 11.128292 7.138932 11.102736 37 Au 10.080357 8.508952 4.620573 38 S 9.811601 7.062285 2.920849 39 Au 7.270872 13.215814 8.534216 40 Au 5.833681 9.393128 5.378147 41 S 4.848060 8.122637 3.656867 42 S 7.290948 14.721470 10.274697 43 Au 5.504038 6.483094 9.597131 44 Au 5.674285 6.319227 4.358902 45 Au 9.166715 15.608889 9.672149 46 Au 9.045096 15.597404 4.350818 47 Au 15.225353 7.894861 9.760891 48 Au 15.414384 8.078529 4.477205 49 Au 10.672269 5.192610 3.684558 50 S 11.291959 3.383606 4.792693 51 Au 11.066928 3.517839 6.963709 52 Au 10.880408 5.175456 10.257745 53 S 10.892913 3.283140 9.126199 54 Au 13.873407 12.959776 3.800877 55 S 15.106209 14.384518 4.893747 56 Au 15.082934 14.172350 7.105805 57 Au 13.618116 13.180292 10.375132 58 S 15.266652 14.135359 9.321584 59 Au 5.582657 11.872516 3.647194 60 S 3.708305 12.232426 4.696748 61 Au 3.858123 12.322852 6.913079 62 Au 5.372974 11.584407 10.216401 63 S 3.740020 12.513007 9.122749 64 Au 10.010362 9.992862 7.006704 65 C 3.097081 8.490016 3.526883 66 C 7.081378 3.313614 3.821743 67 C 2.816280 8.470298 10.040303 68 C 7.014937 3.521197 10.302080 69 C 2.109764 12.765601 9.820730 70 C 2.308093 13.072386 3.962188 71 C 7.856164 10.909296 1.317506 72 C 7.657341 10.829966 12.638332 73 C 5.830289 15.746328 10.339121 74 C 12.228603 16.924520 10.200795 75 C 12.169808 16.778075 3.689876 76 C 5.720556 15.897027 3.844621 77 C 12.000252 11.534130 1.371006 78 C 16.547699 15.179381 4.187079 79 C 16.297614 15.407609 10.047299 80 C 11.760626 11.523800 12.681147 81 C 17.042564 10.694490 10.445079 82 C 14.838500 4.521376 10.173957 83 C 14.834025 4.757422 3.661377 84 C 17.305081 10.821335 3.960389 85 C 10.403223 7.647859 1.361182 86 C 11.245314 1.781901 4.005907 87 C 11.445290 1.777313 9.908121 88 C 10.372061 7.565392 12.648932 89 H 2.615938 7.707668 2.926778 90 H 3.114941 9.450219 2.996794 91 H 2.598706 8.607922 4.495351 92 H 6.084983 2.865117 3.706530 93 H 7.736034 2.520826 4.200841 94 H 7.406094 3.689292 2.845635 95 H 3.225455 8.710492 11.026725 96 H 2.166100 7.589808 10.137237 97 H 2.179561 9.275287 9.656514 98 H 7.927528 2.915782 10.327024 99 H 6.365567 3.154848 9.500191 100 H 6.532173 3.411333 11.282005 101 H 2.127638 12.736333 10.916337 102 H 1.432528 12.002674 9.421582 103 H 1.790472 13.750779 9.460106 104 H 1.426337 12.522473 4.312247 105 H 2.362686 13.066838 2.867192 106 H 2.269427 14.098075 4.345839 107 H 7.197487 10.042227 1.209618 108 H 8.883847 10.651667 1.047503 109 H 7.528560 11.710754 0.645069 110 H 8.427101 11.592177 12.494929 111 H 8.132817 9.888412 12.927628 112 H 6.922025 11.125395 13.394694 113 H 5.962841 16.209143 11.325638 114 H 4.854224 15.248501 10.353025 115 H 5.838848 16.501499 9.546669 116 H 11.781697 17.921736 10.317494 117 H 13.246760 17.086855 9.830328 118 H 12.225955 16.428460 11.176713 119 H 11.919806 17.491618 4.481887 120 H 11.904022 17.174798 2.701426 121 H 13.253055 16.615393 3.679314 122 H 4.704895 15.723314 4.216830 123 H 5.877846 15.442140 2.861071 124 H 5.831589 16.985411 3.745254 125 H 11.932802 10.593070 0.819223 126 H 12.007389 12.283908 0.572108 127 H 11.112394 11.803927 1.945882 128 H 16.529076 15.152778 3.090964 129 H 17.447116 14.687598 4.574274 130 H 16.521100 16.212019 4.554921 131 H 15.985604 16.381347 9.654320 132 H 17.314465 15.192655 9.697595 133 H 16.247814 15.392951 11.142372 134 H 10.887297 10.911269 12.921538 135 H 11.780007 12.380923 13.364199 136 H 12.683114 10.946080 12.796482 137 H 17.108034 11.787917 10.451975 138 H 17.701723 10.297860 9.666105 139 H 17.355676 10.351449 11.439830 140 H 14.879292 3.674428 9.476865 141 H 13.915526 4.477939 10.763006 142 H 15.724580 4.534370 10.822328 143 H 14.953328 4.264666 4.632508 144 H 15.767680 4.730495 3.085486 145 H 14.006794 4.295521 3.108434 146 H 17.663228 11.784543 4.340333 147 H 16.833278 10.923178 2.977235 148 H 18.191587 10.180684 3.856128 149 H 11.482022 7.487744 1.269087 150 H 10.153217 8.681353 1.108801 151 H 9.869603 6.989349 0.665737 152 H 10.233237 1.596617 3.630557 153 H 11.548631 0.959439 4.664781 154 H 11.916372 1.851393 3.141460 155 H 12.474109 1.907179 10.260750 156 H 11.392621 0.903097 9.248020 157 H 10.800439 1.642151 10.784264 158 H 10.940272 8.459595 12.918007 159 H 10.482769 6.793932 13.417528 160 H 9.325116 7.827041 12.479845 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.129708 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.866936 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 2 -18978.3952723 -0.2243821 0.155270 0.333048 Step 2 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.224382E+00 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.155270E+00 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.333048E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.159667Ha -19.9772567Ha 1.51E-02 1.0m 1 Ef -18978.169212Ha -19.9868016Ha 1.17E-02 1.0m 2 Ef -18978.177105Ha -19.9946948Ha 3.90E-03 1.0m 3 Ef -18978.176640Ha -19.9942301Ha 9.56E-04 1.1m 4 Ef -18978.176435Ha -19.9940253Ha 4.70E-04 1.1m 5 Ef -18978.176383Ha -19.9939732Ha 1.95E-04 1.1m 6 Ef -18978.176383Ha -19.9939727Ha 1.02E-04 1.1m 7 Ef -18978.176389Ha -19.9939787Ha 5.06E-05 1.1m 8 Ef -18978.176392Ha -19.9939819Ha 2.36E-05 1.2m 9 Ef -18978.176394Ha -19.9939839Ha 1.42E-05 1.2m 10 Ef -18978.176395Ha -19.9939848Ha 7.61E-06 1.2m 11 Ef -18978.176396Ha -19.9939862Ha 3.65E-06 1.2m 12 Ef -18978.176397Ha -19.9939868Ha 2.05E-06 1.2m 13 Ef -18978.176397Ha -19.9939872Ha 1.07E-06 1.3m 14 Ef -18978.176397Ha -19.9939875Ha 4.98E-07 1.3m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15344Ha -4.175eV Energy of Lowest Unoccupied Molecular Orbital: -0.11274Ha -3.068eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.045857 19.477674 17.746364 0.025113 -0.003834 0.004739 df S 13.049434 19.611534 20.973966 -0.006057 0.036527 -0.015429 df Au 16.483842 20.272347 8.707058 0.013450 -0.011602 -0.010034 df S 14.376178 22.122305 5.432989 -0.027044 -0.023666 0.014154 df Au 18.015706 24.449773 13.247592 -0.001918 0.011116 0.000163 df Au 22.138251 26.791873 15.499693 -0.004410 0.001030 -0.005813 df Au 13.365313 25.380577 10.999298 0.003712 0.002837 0.005674 df Au 14.527104 15.326352 13.175849 -0.008534 -0.007125 0.000886 df Au 10.389084 17.740718 15.314840 0.001522 -0.003608 -0.004226 df Au 16.103277 10.805319 10.985854 -0.005280 0.001550 0.005127 df Au 23.297351 22.454724 13.305230 0.007820 0.005006 0.000064 df Au 26.762009 20.316846 16.287533 0.000758 -0.001548 -0.005287 df Au 21.929636 26.316549 10.349059 -0.001393 0.001557 0.006318 df Au 27.357143 20.499405 11.164593 0.000613 -0.003822 0.005970 df Au 13.615914 20.888961 13.175896 -0.007560 0.003071 0.000521 df S 7.476821 14.846906 16.732083 0.033382 -0.014668 0.019656 df S 31.042750 18.697289 9.767344 -0.028547 -0.028367 -0.022447 df Au 24.204836 16.859506 13.296550 0.010056 -0.003836 0.000773 df Au 20.794340 20.937159 17.788485 -0.015082 -0.014945 0.010951 df S 22.208099 23.369707 21.036451 0.031975 -0.014523 -0.014968 df Au 21.532113 20.353229 8.734725 -0.027331 -0.013536 0.003441 df S 24.535944 21.230491 5.324480 -0.011373 0.031020 0.011158 df Au 24.146099 12.076736 15.450000 -0.003009 0.004591 -0.005102 df S 21.032318 29.013663 7.013967 -0.034633 0.016394 0.026754 df S 21.069595 30.735774 16.962874 -0.029763 -0.021038 0.019059 df Au 19.811886 13.291152 13.229576 -0.001024 -0.006970 -0.000600 df S 28.138101 11.096572 17.104505 -0.001529 0.040372 0.022188 df Au 23.873245 12.572284 10.278240 -0.001622 0.000344 0.008215 df S 26.936408 12.129769 7.065422 0.037156 0.028606 0.030880 df S 29.170309 18.869278 19.632883 0.009369 -0.040175 -0.027984 df Au 16.151277 11.334766 16.128797 -0.001814 -0.000274 -0.004901 df S 13.617722 9.958600 19.424259 -0.036162 0.010757 -0.027659 df S 12.706013 8.531084 9.549147 -0.010121 0.039451 -0.022463 df S 13.152875 29.461780 9.547399 0.034729 -0.011092 -0.019617 df Au 19.718174 16.109722 17.778032 -0.007409 0.025297 0.004639 df S 21.067992 13.449850 21.008719 -0.028769 -0.022002 -0.015308 df Au 19.041711 16.053026 8.721957 -0.004005 0.021960 -0.011047 df S 18.518232 13.277681 5.476577 0.033519 -0.008798 0.015266 df Au 13.718294 24.981009 16.145375 0.001645 0.001281 -0.005098 df Au 10.996335 17.763752 10.150959 0.001178 0.000670 0.008983 df S 9.127053 15.400561 6.854050 0.005855 -0.047482 0.029419 df S 13.729877 27.819486 19.481985 0.027750 0.026842 -0.026204 df Au 10.345329 12.201533 18.202944 0.007630 0.003575 -0.002723 df Au 10.666186 11.889650 8.215467 0.004291 0.018376 0.000155 df Au 17.309429 29.574841 18.336230 -0.000585 -0.009793 -0.004194 df Au 17.080323 29.548984 8.156416 0.003693 -0.008171 0.004103 df Au 28.832990 14.889298 18.535391 -0.008231 -0.001308 -0.007695 df Au 29.199099 15.225499 8.426081 -0.018106 -0.005613 -0.001461 df Au 20.151820 9.673850 6.917130 0.000469 0.004524 0.002340 df S 21.360528 6.173177 8.967481 -0.027734 0.007994 0.010461 df Au 20.957837 6.314703 13.144931 -0.000976 0.008059 0.001082 df Au 20.610255 9.644531 19.414930 -0.000292 0.012497 -0.000120 df S 20.621544 5.977676 17.310069 0.023698 0.017296 -0.010268 df Au 26.333052 24.527186 7.169380 -0.004790 0.000523 0.005208 df S 28.704120 27.315187 9.214346 0.003412 -0.028663 0.002464 df Au 28.737840 26.992503 13.448536 -0.004982 -0.004800 -0.000337 df Au 25.818053 25.024655 19.653814 0.003208 -0.002931 -0.005985 df S 29.015822 26.878083 17.686191 -0.028494 0.007779 -0.005125 df Au 10.441127 22.525064 6.848370 -0.000621 -0.002103 0.006513 df S 6.807617 23.231104 8.811244 0.021990 0.015408 0.004516 df Au 6.993613 23.423891 13.050800 0.007181 -0.002295 0.000591 df Au 10.021469 21.921100 19.330884 0.006497 -0.002420 -0.004180 df S 6.857171 23.737736 17.281764 0.007975 -0.028231 -0.003233 df Au 18.919317 18.879799 13.242031 -0.000188 -0.000335 -0.000291 df C 5.791721 16.080645 6.616783 0.005185 0.000330 -0.003109 df C 13.423836 6.191407 7.182478 0.014596 0.008490 0.011372 df C 5.273050 16.053313 19.031851 0.012327 0.013011 -0.010970 df C 13.291551 6.577352 19.511563 0.014935 0.011245 -0.004874 df C 3.774197 24.164040 18.664344 0.009628 0.004844 0.005595 df C 4.203315 24.870946 7.354789 0.004437 -0.009771 -0.004968 df C 14.797930 20.594865 2.448985 0.012673 0.005524 0.014786 df C 14.463692 20.521296 23.913580 -0.012824 -0.004667 -0.003919 df C 10.944757 29.763699 19.582734 0.002340 -0.018098 -0.005066 df C 23.177098 31.999866 19.319940 0.005049 -0.016812 -0.011313 df C 23.067052 31.733001 6.923857 0.003716 -0.018125 0.004930 df C 10.738497 30.034238 7.215087 -0.000371 -0.017027 0.011504 df C 22.632627 21.845904 2.584744 0.033660 -0.007782 0.002470 df C 31.438435 28.770710 7.799037 -0.010524 0.001596 -0.005120 df C 30.912917 29.315977 19.119860 -0.000672 -0.011048 0.005070 df C 22.286154 21.775687 24.013238 -0.014438 0.001521 -0.014798 df C 32.257514 20.279806 19.776219 -0.016911 0.007435 -0.005016 df C 28.008055 8.466685 19.290650 0.000391 0.003957 -0.003152 df C 28.025893 8.903719 6.858474 -0.002188 0.004882 -0.002811 df C 32.733856 20.499133 7.426006 -0.014557 0.008565 0.011650 df C 19.706626 14.416182 2.528584 -0.012052 0.007856 0.015293 df C 21.217369 3.160790 7.407781 0.012278 0.004753 0.011068 df C 21.721407 3.160750 18.850037 -0.013274 0.000978 -0.010214 df C 19.568075 14.252350 23.936682 0.010812 -0.007672 -0.002264 df H 4.886487 14.606589 5.474676 0.000853 -0.000755 0.000162 df H 5.772916 17.905055 5.632858 0.004849 0.000002 -0.000016 df H 4.860266 16.272872 8.456850 -0.000201 0.001206 -0.000513 df H 11.576735 5.278925 6.902573 -0.001448 0.002863 0.005003 df H 14.700720 4.737493 7.921675 -0.004465 -0.005136 -0.002511 df H 14.056320 6.948696 5.362179 -0.004361 -0.002071 -0.002054 df H 6.095854 16.520873 20.872930 -0.003180 -0.003718 0.001813 df H 3.987822 14.436899 19.279020 0.002496 -0.001998 -0.005297 df H 4.123843 17.602455 18.275720 -0.006496 -0.003640 0.003093 df H 15.071871 5.517964 19.518476 -0.005851 -0.008132 0.003481 df H 12.073042 5.881039 17.989596 -0.000154 0.000822 0.000223 df H 12.387776 6.278957 21.356982 0.003170 0.006207 0.002051 df H 3.873445 24.070695 20.730015 -0.002327 0.000148 0.000413 df H 2.477474 22.724786 17.929218 0.002169 0.000743 -0.003157 df H 3.124998 26.031299 18.042518 0.001651 -0.000482 -0.002551 df H 2.493440 23.866938 7.957004 0.001493 -0.000836 0.002615 df H 4.379497 24.844277 5.291638 -0.001768 0.001400 -0.000534 df H 4.126648 26.819156 8.056994 0.001194 -0.001773 0.003219 df H 13.558847 18.945242 2.265544 -0.001693 0.002973 0.000856 df H 16.758765 20.099533 2.016042 -0.002577 -0.000293 -0.007438 df H 14.202195 22.057401 1.104844 0.000720 0.002988 0.004776 df H 15.896292 21.985701 23.624059 0.001067 -0.003919 -0.002508 df H 15.396688 18.774685 24.519987 -0.001692 -0.000769 -0.004680 df H 13.058380 21.090603 25.323333 0.001639 -0.000933 0.002017 df H 11.121456 30.671818 21.441342 0.003664 -0.006028 0.001638 df H 9.145234 28.735303 19.571558 -0.004413 0.008932 0.003728 df H 10.948835 31.187802 18.080435 0.001141 -0.000429 0.000411 df H 22.402295 33.908388 19.604674 -0.002871 -0.001224 -0.005078 df H 25.098249 32.246473 18.586564 0.000123 0.007095 0.003201 df H 23.160530 31.015118 21.140629 -0.001569 0.004608 0.001817 df H 22.607809 33.082873 8.425082 -0.001036 -0.000778 -0.000156 df H 22.627237 32.539810 5.062072 -0.001442 -0.006951 -0.001735 df H 25.098117 31.322880 6.943856 0.001169 0.010074 -0.003895 df H 8.841464 29.649516 7.951395 -0.002142 0.006617 -0.003138 df H 11.060877 29.132034 5.379734 0.000384 0.004758 -0.001996 df H 10.873389 32.093336 6.963239 0.003487 -0.000536 0.005133 df H 22.474980 20.086316 1.507342 0.003629 0.004359 -0.004654 df H 22.826195 23.342286 1.160067 -0.021634 -0.006575 -0.007976 df H 20.893317 22.368745 3.575789 0.012286 0.005834 0.012857 df H 31.346574 28.655700 5.733236 0.002025 0.000871 -0.000639 df H 33.157491 27.854599 8.507353 -0.002112 -0.000023 0.003249 df H 31.428050 30.745791 8.427152 -0.001089 -0.001016 0.002805 df H 30.325270 31.167086 18.397868 -0.000236 -0.002180 -0.003195 df H 32.861720 28.952458 18.516482 -0.001238 -0.000937 -0.002638 df H 30.757823 29.250793 21.183666 0.001130 0.001929 0.000567 df H 20.621154 20.608326 24.391969 0.002202 0.000200 0.006860 df H 22.316022 23.340631 25.374002 -0.000583 0.002952 -0.004651 df H 24.025960 20.668770 24.214736 0.000976 0.003413 -0.000949 df H 32.279833 22.351318 19.737152 0.009844 -0.000600 0.003827 df H 33.507535 19.534093 18.303848 -0.001120 -0.000761 0.000054 df H 32.918234 19.691072 21.654972 -0.006890 -0.000126 0.001811 df H 28.065000 6.824674 18.024671 0.000290 0.003072 -0.003914 df H 26.258884 8.434847 20.400266 -0.000081 -0.001616 -0.001083 df H 29.677112 8.487299 20.522452 0.000495 0.000333 0.000063 df H 28.278086 7.997749 8.703569 -0.001191 -0.000986 -0.000533 df H 29.782733 8.857438 5.758853 0.000397 0.000889 0.000007 df H 26.481669 7.974839 5.833900 -0.002734 0.004243 0.000084 df H 33.351321 22.331651 8.168119 0.006667 -0.001228 -0.003101 df H 31.787777 20.681902 5.592943 0.004247 -0.002326 -0.001911 df H 34.448051 19.351751 7.165624 -0.002113 -0.002755 0.005263 df H 21.752320 14.126554 2.378693 -0.001498 -0.002582 0.000524 df H 19.226924 16.387325 2.129912 0.002111 -0.001942 -0.007224 df H 18.736407 13.217987 1.140374 -0.002886 -0.001417 0.004569 df H 19.294274 2.816326 6.715605 0.000924 0.003170 -0.000507 df H 21.801361 1.604677 8.643222 -0.001793 -0.003309 -0.002388 df H 22.471154 3.295138 5.762133 -0.001878 0.002125 -0.000790 df H 23.674947 3.418173 19.494731 -0.001952 0.002333 0.000527 df H 21.612368 1.504757 17.610504 0.002489 -0.002296 0.002194 df H 20.521475 2.906108 20.520064 0.001082 0.002667 0.000735 df H 20.596641 15.956248 24.501834 0.001827 -0.001229 -0.005092 df H 19.783137 12.775601 25.369519 -0.000547 0.001809 0.001566 df H 17.578856 14.718131 23.611769 0.002901 0.001947 -0.003487 df binding energy -20.3797006Ha -554.56011eV -12788.711kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2944424Ha Electrostatic = -2.8883419Ha Exchange-correlation = 7.8828745Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3857131Ha ===================== Total DFT-D energy = -18978.5621107Ha Total Energy Binding E Time Iter Ef -18978.562111Ha -20.3797006Ha 1.4m 16 Df binding energy extrapolated to T=0K -20.3797006 Ha -554.56011 eV Evaluating last optimization step: Predicted energy change = -0.129708 Ha Actual energy change = -0.166838 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.491102 10.307141 9.390972 2 S 6.905463 10.377977 11.098945 3 Au 8.722874 10.727664 4.607577 4 S 7.607546 11.706619 2.875014 5 Au 9.533501 12.938263 7.010324 6 Au 11.715058 14.177648 8.202084 7 Au 7.072619 13.430823 5.820578 8 Au 7.687412 8.110356 6.972359 9 Au 5.497666 9.387984 8.104264 10 Au 8.521487 5.717928 5.813463 11 Au 12.328427 11.882528 7.040825 12 Au 14.161845 10.751212 8.618991 13 Au 11.604663 13.926118 5.476486 14 Au 14.476776 10.847818 5.908048 15 Au 7.205231 11.053962 6.972384 16 S 3.956563 7.856644 8.854237 17 S 16.427116 9.894179 5.168656 18 Au 12.808647 8.921666 7.036231 19 Au 11.003891 11.079467 9.413261 20 S 11.752020 12.366716 11.132010 21 Au 11.394303 10.770465 4.622217 22 S 12.983863 11.234692 2.817593 23 Au 12.777565 6.390733 8.175788 24 S 11.129823 15.353369 3.711632 25 S 11.149550 16.264671 8.976367 26 Au 10.483999 7.033375 7.000790 27 S 14.890042 5.872053 9.051314 28 Au 12.633177 6.652966 5.439010 29 S 14.254133 6.418797 3.738860 30 S 15.436263 9.985192 10.389274 31 Au 8.546888 5.998100 8.534992 32 S 7.206188 5.269864 10.278875 33 S 6.723732 4.514455 5.053191 34 S 6.960202 15.590503 5.052266 35 Au 10.434408 8.524898 9.407730 36 S 11.148701 7.117354 11.117335 37 Au 10.076440 8.494895 4.615461 38 S 9.799426 7.026246 2.898080 39 Au 7.259408 13.219381 8.543764 40 Au 5.819010 9.400173 5.371656 41 S 4.829828 8.149626 3.627007 42 S 7.265538 14.721438 10.309422 43 Au 5.474512 6.456773 9.632583 44 Au 5.644303 6.291732 4.347438 45 Au 9.159755 15.650332 9.703115 46 Au 9.038518 15.636649 4.316189 47 Au 15.257761 7.879077 9.808507 48 Au 15.451498 8.056987 4.458890 49 Au 10.663884 5.119181 3.660388 50 S 11.303505 3.266704 4.745386 51 Au 11.090410 3.341597 6.955998 52 Au 10.906477 5.103666 10.273939 53 S 10.912451 3.163250 9.160094 54 Au 13.934851 12.979228 3.793873 55 S 15.189566 14.454575 4.876022 56 Au 15.207410 14.283818 7.116659 57 Au 13.662325 13.242477 10.400350 58 S 15.354512 14.223269 9.359129 59 Au 5.525206 11.919751 3.624001 60 S 3.602436 12.293371 4.662709 61 Au 3.700861 12.395390 6.906186 62 Au 5.303133 11.600146 10.229463 63 S 3.628659 12.561469 9.145116 64 Au 10.011672 9.990760 7.007381 65 C 3.064847 8.509511 3.501451 66 C 7.103588 3.276352 3.800804 67 C 2.790378 8.495047 10.071222 68 C 7.033586 3.480585 10.325075 69 C 1.997219 12.787059 9.876745 70 C 2.224298 13.161138 3.891987 71 C 7.830727 10.898333 1.295947 72 C 7.653856 10.859402 12.654522 73 C 5.791716 15.750271 10.362737 74 C 12.264792 16.933600 10.223672 75 C 12.206558 16.792381 3.663947 76 C 5.682568 15.893434 3.818060 77 C 11.976670 11.560355 1.367787 78 C 16.636503 15.224804 4.127072 79 C 16.358411 15.513347 10.117794 80 C 11.793325 11.523197 12.707258 81 C 17.069941 10.731611 10.465124 82 C 14.821225 4.480377 10.208172 83 C 14.830664 4.711645 3.629348 84 C 17.322011 10.847674 3.929673 85 C 10.428298 7.628715 1.338069 86 C 11.227748 1.672618 3.920029 87 C 11.494474 1.672597 9.975010 88 C 10.354979 7.542019 12.666747 89 H 2.585818 7.729474 2.897074 90 H 3.054896 9.474947 2.980780 91 H 2.571942 8.611233 4.475172 92 H 6.126144 2.793487 3.652685 93 H 7.779286 2.506973 4.191970 94 H 7.438284 3.677092 2.837543 95 H 3.225787 8.742469 11.045479 96 H 2.110264 7.639678 10.202018 97 H 2.182244 9.314818 9.671095 98 H 7.975690 2.919981 10.328733 99 H 6.388779 3.112112 9.519684 100 H 6.555329 3.322681 11.301628 101 H 2.049739 12.737663 10.969851 102 H 1.311023 12.025439 9.487734 103 H 1.653678 13.775170 9.547689 104 H 1.319472 12.629840 4.210665 105 H 2.317530 13.147025 2.800214 106 H 2.183728 14.192086 4.263578 107 H 7.175033 10.025391 1.198874 108 H 8.868357 10.636215 1.066843 109 H 7.515478 11.672274 0.584658 110 H 8.411956 11.634332 12.501314 111 H 8.147577 9.935135 12.975418 112 H 6.910197 11.160667 13.400531 113 H 5.885221 16.230827 11.346269 114 H 4.839450 15.206068 10.356822 115 H 5.793874 16.503874 9.567754 116 H 11.854784 17.943546 10.374346 117 H 13.281422 17.064099 9.835586 118 H 12.256025 16.412493 11.187139 119 H 11.963538 17.506703 4.458361 120 H 11.973818 17.219326 2.678733 121 H 13.281351 16.575354 3.674530 122 H 4.678701 15.689848 4.207697 123 H 5.853164 15.416009 2.846833 124 H 5.753950 16.983062 3.684787 125 H 11.893247 10.629221 0.797651 126 H 12.079102 12.352206 0.613881 127 H 11.056267 11.837030 1.892226 128 H 16.587892 15.163944 3.033898 129 H 17.546188 14.740019 4.501897 130 H 16.631008 16.269972 4.459457 131 H 16.047442 16.492912 9.735732 132 H 17.389673 15.320981 9.798500 133 H 16.276339 15.478853 11.209913 134 H 10.912245 10.905457 12.907674 135 H 11.809130 12.351330 13.427344 136 H 12.713991 10.937442 12.813886 137 H 17.081752 11.827808 10.444451 138 H 17.731424 10.336997 9.685979 139 H 17.419579 10.420067 11.459318 140 H 14.851359 3.611462 9.538245 141 H 13.895603 4.463529 10.795356 142 H 15.704451 4.491285 10.860014 143 H 14.964118 4.232226 4.605730 144 H 15.760344 4.687155 3.047454 145 H 14.013496 4.220103 3.087167 146 H 17.648759 11.817401 4.322382 147 H 16.821367 10.944391 2.959658 148 H 18.229124 10.240506 3.791885 149 H 11.510832 7.475450 1.258750 150 H 10.174450 8.671799 1.127101 151 H 9.914880 6.994657 0.603460 152 H 10.210090 1.490335 3.553745 153 H 11.536783 0.849158 4.573796 154 H 11.891222 1.743712 3.049189 155 H 12.528243 1.808819 10.316167 156 H 11.436773 0.796283 9.319077 157 H 10.859497 1.537846 10.858750 158 H 10.899273 8.443683 12.965812 159 H 10.468786 6.760557 13.424971 160 H 9.302330 7.788500 12.494810 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.090414 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.752044 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 3 -18978.5621107 -0.1668383 0.098761 0.319308 Step 3 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.166838E+00 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.987609E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.319308E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.279071Ha -20.0966614Ha 1.48E-02 1.4m 1 Ef -18978.288896Ha -20.1064860Ha 1.16E-02 1.5m 2 Ef -18978.296751Ha -20.1143412Ha 3.56E-03 1.5m 3 Ef -18978.296280Ha -20.1138699Ha 8.87E-04 1.5m 4 Ef -18978.296102Ha -20.1136918Ha 4.25E-04 1.5m 5 Ef -18978.296066Ha -20.1136557Ha 1.80E-04 1.5m 6 Ef -18978.296065Ha -20.1136550Ha 9.71E-05 1.6m 7 Ef -18978.296070Ha -20.1136597Ha 5.07E-05 1.6m 8 Ef -18978.296072Ha -20.1136621Ha 2.28E-05 1.6m 9 Ef -18978.296074Ha -20.1136637Ha 1.51E-05 1.6m 10 Ef -18978.296075Ha -20.1136652Ha 8.51E-06 1.6m 11 Ef -18978.296077Ha -20.1136670Ha 4.32E-06 1.7m 12 Ef -18978.296078Ha -20.1136680Ha 2.17E-06 1.7m 13 Ef -18978.296079Ha -20.1136685Ha 1.08E-06 1.7m 14 Ef -18978.296079Ha -20.1136688Ha 4.58E-07 1.7m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15509Ha -4.220eV Energy of Lowest Unoccupied Molecular Orbital: -0.11356Ha -3.090eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.026680 19.469900 17.758036 0.021660 -0.002792 0.003245 df S 13.000946 19.596059 21.002288 -0.001642 0.026951 -0.012473 df Au 16.472901 20.291582 8.700170 0.012018 -0.010901 -0.006218 df S 14.339214 22.178712 5.395258 -0.018712 -0.019383 0.012118 df Au 18.016392 24.461221 13.246925 -0.001637 0.010000 0.000143 df Au 22.165144 26.810604 15.495656 -0.002736 -0.001280 -0.005879 df Au 13.338821 25.392457 11.000830 0.002915 -0.000125 0.005783 df Au 14.515941 15.317859 13.181111 -0.007770 -0.006215 0.000810 df Au 10.360873 17.754010 15.318413 0.002975 -0.000807 -0.004500 df Au 16.108830 10.770543 10.992885 -0.001802 0.002495 0.005400 df Au 23.300386 22.451462 13.303271 0.006384 0.004054 -0.000279 df Au 26.790121 20.329862 16.305198 -0.000143 -0.000753 -0.005696 df Au 21.951907 26.331151 10.324832 -0.000706 0.000587 0.006359 df Au 27.383575 20.510807 11.162792 -0.001718 -0.001570 0.005974 df Au 13.618557 20.889694 13.178694 -0.006284 0.002525 0.000340 df S 7.403290 14.857343 16.763550 0.025756 -0.009904 0.014226 df S 31.113259 18.713909 9.742025 -0.022501 -0.019987 -0.016990 df Au 24.218413 16.847222 13.296096 0.009016 -0.003545 0.000745 df Au 20.804369 20.961981 17.801071 -0.013155 -0.013924 0.007290 df S 22.233551 23.441266 21.080407 0.023381 -0.012806 -0.013034 df Au 21.552538 20.348545 8.729059 -0.023587 -0.010699 0.003441 df S 24.556271 21.222722 5.315735 -0.005807 0.021787 0.009450 df Au 24.148649 12.038718 15.447146 -0.004363 0.004041 -0.004979 df S 21.080323 29.026841 6.936736 -0.024111 0.011132 0.021638 df S 21.113088 30.796780 16.981593 -0.021245 -0.017217 0.013542 df Au 19.810767 13.288471 13.232966 -0.000962 -0.005871 -0.000671 df S 28.142296 11.013077 17.133398 -0.002367 0.028813 0.015253 df Au 23.870428 12.531316 10.259062 -0.001930 0.000050 0.007189 df S 26.895135 12.065201 6.990377 0.026731 0.018698 0.023762 df S 29.201391 18.913516 19.707405 0.007157 -0.027817 -0.022218 df Au 16.153687 11.305586 16.153979 -0.000674 -0.000122 -0.004992 df S 13.639954 9.912515 19.501466 -0.025537 0.007621 -0.022152 df S 12.695713 8.450343 9.537309 -0.006282 0.029732 -0.016954 df S 13.098050 29.506780 9.523206 0.025653 -0.009974 -0.014000 df Au 19.738112 16.091736 17.790259 -0.006831 0.021254 0.003125 df S 21.110819 13.409871 21.037998 -0.022707 -0.014583 -0.013110 df Au 19.031580 16.025203 8.712719 -0.002579 0.019975 -0.007213 df S 18.491323 13.207713 5.434873 0.026083 -0.005110 0.013420 df Au 13.697333 24.993708 16.166682 0.001342 0.000145 -0.005481 df Au 10.968114 17.779427 10.136223 0.001162 0.000959 0.007910 df S 9.097531 15.456773 6.790811 0.002585 -0.033712 0.022726 df S 13.684117 27.825505 19.553059 0.019174 0.018553 -0.020976 df Au 10.288263 12.157859 18.275589 0.004756 0.002159 -0.001975 df Au 10.607165 11.847114 8.183658 0.003664 0.012093 0.001587 df Au 17.298569 29.654252 18.398788 -0.000434 -0.005586 -0.002956 df Au 17.071767 29.617904 8.088647 0.002169 -0.004483 0.002859 df Au 28.888602 14.856198 18.625482 -0.005298 -0.000467 -0.004909 df Au 29.260194 15.183951 8.380290 -0.011748 -0.002726 0.000388 df Au 20.134141 9.544705 6.886970 0.001721 0.002611 -0.000167 df S 21.392025 5.971486 8.891558 -0.023403 0.004498 0.006297 df Au 21.005237 5.995395 13.133370 -0.000859 0.006039 0.000802 df Au 20.663386 9.522597 19.438641 -0.001373 0.007066 0.001058 df S 20.652892 5.773439 17.367659 0.021308 0.011522 -0.006271 df Au 26.443420 24.556601 7.159422 -0.004764 0.002085 0.002639 df S 28.842992 27.437846 9.182404 0.005903 -0.022291 0.002084 df Au 28.956360 27.192866 13.463663 -0.003195 -0.003385 -0.000041 df Au 25.887027 25.143518 19.685268 0.003904 -0.002696 -0.002068 df S 29.168918 27.033023 17.746216 -0.022290 0.009479 -0.004259 df Au 10.344061 22.604934 6.819020 -0.001737 -0.002385 0.002643 df S 6.623189 23.317332 8.759766 0.016059 0.014869 0.003593 df Au 6.710175 23.541684 13.043685 0.004716 -0.001565 0.000337 df Au 9.893862 21.935675 19.350829 0.003380 0.000783 -0.001911 df S 6.660772 23.817363 17.323098 0.003209 -0.023428 -0.002725 df Au 18.920999 18.877625 13.244046 -0.000150 -0.000276 -0.000400 df C 5.736543 16.114351 6.572007 0.003144 0.000675 -0.004060 df C 13.459833 6.139624 7.128976 0.012288 0.005507 0.009415 df C 5.236938 16.112354 19.100896 0.008962 0.010724 -0.008849 df C 13.316099 6.508552 19.549298 0.011249 0.008068 -0.003100 df C 3.579497 24.176460 18.771043 0.007001 0.005468 0.005125 df C 4.069764 25.009617 7.232025 0.002038 -0.008455 -0.004452 df C 14.738622 20.565125 2.419895 0.011410 0.004536 0.009829 df C 14.447007 20.593495 23.932581 -0.009816 -0.004470 -0.000850 df C 10.877718 29.778067 19.616625 0.001425 -0.013313 -0.003598 df C 23.239498 32.015277 19.372929 0.005127 -0.013196 -0.008888 df C 23.131708 31.761558 6.881761 0.003165 -0.013409 0.003558 df C 10.677505 30.025937 7.157151 -0.001431 -0.013717 0.009028 df C 22.602700 21.918667 2.590320 0.024924 -0.009634 -0.000763 df C 31.591115 28.831067 7.691151 -0.008461 0.002893 -0.004592 df C 30.999792 29.506685 19.246325 0.001356 -0.009011 0.004731 df C 22.360261 21.772321 24.049222 -0.012629 0.001476 -0.009167 df C 32.311741 20.328735 19.808349 -0.012335 0.006290 -0.003503 df C 27.970855 8.399084 19.364134 0.001063 0.001757 -0.002454 df C 28.015155 8.828056 6.795995 -0.001853 0.002741 -0.003536 df C 32.751501 20.539279 7.353780 -0.010696 0.007833 0.009738 df C 19.765859 14.375173 2.499018 -0.010235 0.007045 0.009988 df C 21.184984 2.977521 7.262886 0.011635 0.002071 0.008383 df C 21.821421 2.993057 18.964929 -0.012001 -0.001313 -0.007770 df C 19.527184 14.192217 23.962607 0.009492 -0.005288 0.000560 df H 4.838407 14.642602 5.421853 0.000423 -0.000279 0.000040 df H 5.661447 17.948920 5.609912 0.003038 0.000026 -0.000080 df H 4.821488 16.269014 8.424482 -0.000308 0.001367 -0.000206 df H 11.652527 5.170386 6.783660 -0.001319 0.001303 0.002820 df H 14.775597 4.732216 7.890126 -0.003789 -0.004397 -0.001586 df H 14.115297 6.954248 5.341350 -0.004080 -0.001493 -0.002099 df H 6.122648 16.596638 20.909057 -0.002385 -0.003692 0.002102 df H 3.900153 14.550319 19.419644 0.000754 -0.001420 -0.003154 df H 4.146329 17.689407 18.314628 -0.005506 -0.002883 0.001812 df H 15.144657 5.532309 19.512883 -0.003541 -0.006038 0.002983 df H 12.107450 5.821074 18.014760 -0.000998 0.000309 0.000670 df H 12.421883 6.123976 21.383594 0.002048 0.003528 0.001567 df H 3.746817 24.044015 20.829863 -0.001736 -0.000055 0.000147 df H 2.275183 22.732932 18.054762 0.000915 0.000860 -0.002683 df H 2.881887 26.046414 18.212283 0.000548 -0.000294 -0.001917 df H 2.318550 24.040621 7.769484 0.000746 -0.000171 0.001809 df H 4.325409 24.963583 5.177835 -0.001391 0.001101 -0.000413 df H 3.994254 26.967151 7.910852 0.000125 -0.001136 0.002703 df H 13.507028 18.903066 2.277833 -0.002218 0.002265 -0.000405 df H 16.714317 20.063376 2.061812 -0.001464 -0.000023 -0.005701 df H 14.158700 21.968551 1.005051 0.000280 0.002116 0.002570 df H 15.849274 22.084259 23.611372 0.001804 -0.003057 -0.001499 df H 15.415809 18.885797 24.599353 -0.000658 -0.000928 -0.002659 df H 13.024195 21.176493 25.319402 0.001264 -0.000795 0.001620 df H 10.977046 30.721755 21.464495 0.002237 -0.003610 0.001629 df H 9.127211 28.666755 19.564074 -0.003893 0.005707 0.003152 df H 10.880253 31.189381 18.101390 0.000998 0.000648 0.000762 df H 22.531309 33.940238 19.719345 -0.001793 -0.000045 -0.003094 df H 25.156453 32.199563 18.610152 0.000110 0.005950 0.001824 df H 23.205943 30.976092 21.164016 -0.001832 0.004041 0.002205 df H 22.678126 33.101206 8.394630 -0.001203 0.000206 -0.000666 df H 22.753460 32.625077 5.030591 -0.000773 -0.004069 -0.001687 df H 25.142309 31.257597 6.943449 0.001579 0.007009 -0.003325 df H 8.804654 29.586240 7.925565 -0.001864 0.005663 -0.001945 df H 11.028535 29.072679 5.352900 0.000863 0.004323 -0.002144 df H 10.741946 32.080183 6.836997 0.001921 0.000402 0.003133 df H 22.420123 20.183240 1.475172 0.001541 0.002536 -0.003016 df H 23.001024 23.471908 1.271026 -0.015835 -0.001532 -0.006457 df H 20.813895 22.466532 3.482782 0.006661 0.004033 0.008546 df H 31.443984 28.650200 5.633803 0.001428 0.000533 -0.000321 df H 33.322522 27.919697 8.378839 -0.000997 0.000461 0.002726 df H 31.621490 30.827131 8.248906 -0.000068 -0.000530 0.001882 df H 30.406659 31.365134 18.544503 0.000398 -0.001166 -0.002665 df H 32.975402 29.187817 18.706614 -0.000765 -0.000123 -0.002028 df H 30.777748 29.399813 21.301863 0.000816 0.001386 0.000365 df H 20.684912 20.595510 24.351221 0.001144 0.000074 0.004960 df H 22.388368 23.274947 25.480188 -0.000186 0.001736 -0.002606 df H 24.096825 20.651162 24.213693 0.001559 0.002800 0.000283 df H 32.244624 22.398464 19.716632 0.006895 -0.000002 0.003136 df H 33.552196 19.580328 18.328286 -0.000125 -0.001102 0.000564 df H 33.038102 19.794939 21.680074 -0.004094 0.000075 0.001787 df H 28.006135 6.716924 18.151142 0.000317 0.001834 -0.002428 df H 26.217718 8.423316 20.469161 -0.000344 -0.001511 -0.000937 df H 29.634987 8.421429 20.601548 0.000330 -0.000110 0.000011 df H 28.296240 7.953324 8.652222 -0.001054 -0.001008 -0.000305 df H 29.764093 8.789999 5.684486 0.000142 0.000310 -0.000111 df H 26.488862 7.846042 5.794782 -0.001661 0.002615 -0.000122 df H 33.310843 22.381646 8.117938 0.005645 -0.001036 -0.001881 df H 31.737874 20.711885 5.555556 0.003547 -0.002509 -0.002138 df H 34.496177 19.456367 7.021550 -0.000804 -0.001724 0.003035 df H 21.818128 14.100192 2.392147 -0.000765 -0.002641 -0.000451 df H 19.277789 16.360410 2.179499 0.001245 -0.001050 -0.005337 df H 18.843106 13.223079 1.039014 -0.001898 -0.001107 0.002081 df H 19.250033 2.642514 6.594265 0.000433 0.002166 -0.001108 df H 21.781239 1.420068 8.489141 -0.001597 -0.002304 -0.001764 df H 22.422963 3.114677 5.604931 -0.001690 0.001466 -0.001056 df H 23.784056 3.270783 19.579958 -0.001099 0.001607 0.001141 df H 21.703923 1.332884 17.732869 0.002018 -0.001534 0.001637 df H 20.642957 2.737536 20.650498 0.001127 0.001939 0.000908 df H 20.505122 15.907492 24.589095 0.001102 -0.000387 -0.003110 df H 19.747122 12.691597 25.370417 -0.000457 0.001481 0.001232 df H 17.529662 14.622090 23.621268 0.001621 0.002414 -0.002186 df binding energy -20.4969437Ha -557.75045eV -12862.283kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.2029009Ha Electrostatic = -3.9195771Ha Exchange-correlation = 7.7028869Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3832749Ha ===================== Total DFT-D energy = -18978.6793537Ha Total Energy Binding E Time Iter Ef -18978.679354Ha -20.4969437Ha 1.8m 16 Df binding energy extrapolated to T=0K -20.4969437 Ha -557.75045 eV Evaluating last optimization step: Predicted energy change = -0.090414 Ha Actual energy change = -0.117243 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.480954 10.303027 9.397148 2 S 6.879804 10.369788 11.113932 3 Au 8.717084 10.737843 4.603932 4 S 7.587985 11.736469 2.855047 5 Au 9.533864 12.944321 7.009971 6 Au 11.729289 14.187560 8.199948 7 Au 7.058600 13.437110 5.821388 8 Au 7.681505 8.105862 6.975144 9 Au 5.482738 9.395018 8.106155 10 Au 8.524426 5.699526 5.817184 11 Au 12.330033 11.880802 7.039788 12 Au 14.176722 10.758100 8.628339 13 Au 11.616449 13.933845 5.463666 14 Au 14.490764 10.853852 5.907095 15 Au 7.206630 11.054350 6.973865 16 S 3.917652 7.862167 8.870889 17 S 16.464428 9.902974 5.155257 18 Au 12.815832 8.915166 7.035991 19 Au 11.009198 11.092603 9.419921 20 S 11.765489 12.404584 11.155271 21 Au 11.405112 10.767986 4.619219 22 S 12.994619 11.230581 2.812966 23 Au 12.778915 6.370615 8.174278 24 S 11.155226 15.360343 3.670762 25 S 11.172565 16.296954 8.986272 26 Au 10.483406 7.031956 7.002584 27 S 14.892261 5.827869 9.066604 28 Au 12.631687 6.631287 5.428862 29 S 14.232292 6.384629 3.699148 30 S 15.452711 10.008602 10.428709 31 Au 8.548163 5.982658 8.548317 32 S 7.217953 5.245477 10.319731 33 S 6.718282 4.471729 5.046926 34 S 6.931189 15.614316 5.039463 35 Au 10.444959 8.515380 9.414199 36 S 11.171364 7.096198 11.132829 37 Au 10.071079 8.480172 4.610572 38 S 9.785187 6.989221 2.876011 39 Au 7.248317 13.226101 8.555040 40 Au 5.804076 9.408467 5.363858 41 S 4.814206 8.179372 3.593543 42 S 7.241323 14.724623 10.347033 43 Au 5.444314 6.433662 9.671025 44 Au 5.613070 6.269223 4.330605 45 Au 9.154009 15.692354 9.736220 46 Au 9.033990 15.673120 4.280327 47 Au 15.287190 7.861562 9.856181 48 Au 15.483828 8.035001 4.434659 49 Au 10.654529 5.050841 3.644428 50 S 11.320172 3.159975 4.705210 51 Au 11.115493 3.172626 6.949880 52 Au 10.934593 5.039141 10.286486 53 S 10.929040 3.055173 9.190570 54 Au 13.993255 12.994794 3.788603 55 S 15.263054 14.519483 4.859119 56 Au 15.323046 14.389845 7.124663 57 Au 13.698825 13.305377 10.416995 58 S 15.435527 14.305260 9.390893 59 Au 5.473842 11.962016 3.608470 60 S 3.504841 12.339001 4.635468 61 Au 3.550872 12.457723 6.902421 62 Au 5.235606 11.607859 10.240018 63 S 3.524729 12.603606 9.166989 64 Au 10.012562 9.989609 7.008447 65 C 3.035648 8.527347 3.477756 66 C 7.122637 3.248949 3.772492 67 C 2.771268 8.526291 10.107759 68 C 7.046576 3.444177 10.345043 69 C 1.894188 12.793632 9.933208 70 C 2.153626 13.234520 3.827023 71 C 7.799343 10.882595 1.280553 72 C 7.645027 10.897608 12.664576 73 C 5.756241 15.757874 10.380671 74 C 12.297813 16.941755 10.251713 75 C 12.240773 16.807493 3.641671 76 C 5.650292 15.889042 3.787401 77 C 11.960834 11.598859 1.370738 78 C 16.717298 15.256744 4.069982 79 C 16.404383 15.614265 10.184717 80 C 11.832541 11.521416 12.726300 81 C 17.098637 10.757503 10.482127 82 C 14.801539 4.444604 10.247058 83 C 14.824982 4.671606 3.596286 84 C 17.331348 10.868918 3.891453 85 C 10.459642 7.607014 1.322423 86 C 11.210610 1.575636 3.843354 87 C 11.547399 1.583857 10.035808 88 C 10.333341 7.510198 12.680465 89 H 2.560375 7.748531 2.869121 90 H 2.995909 9.498159 2.968637 91 H 2.551422 8.609191 4.458044 92 H 6.166252 2.736050 3.589759 93 H 7.818909 2.504181 4.175275 94 H 7.469493 3.680030 2.826521 95 H 3.239966 8.782563 11.064597 96 H 2.063872 7.699697 10.276433 97 H 2.194143 9.360831 9.691684 98 H 8.014207 2.927572 10.325773 99 H 6.406986 3.080380 9.533001 100 H 6.573377 3.240669 11.315711 101 H 1.982730 12.723545 11.022689 102 H 1.203975 12.029750 9.554168 103 H 1.525029 13.783169 9.637525 104 H 1.226924 12.721749 4.111434 105 H 2.288908 13.210159 2.739992 106 H 2.113668 14.270402 4.186243 107 H 7.147611 10.003072 1.205377 108 H 8.844836 10.617081 1.091064 109 H 7.492461 11.625256 0.531850 110 H 8.387075 11.686486 12.494600 111 H 8.157695 9.993933 13.017417 112 H 6.892107 11.206118 13.398450 113 H 5.808803 16.257253 11.358522 114 H 4.829912 15.169793 10.352862 115 H 5.757582 16.504710 9.578843 116 H 11.923055 17.960400 10.435028 117 H 13.312222 17.039275 9.848068 118 H 12.280056 16.391842 11.199515 119 H 12.000747 17.516404 4.442247 120 H 12.040613 17.264447 2.662074 121 H 13.304737 16.540808 3.674315 122 H 4.659222 15.656364 4.194029 123 H 5.836049 15.384599 2.832633 124 H 5.684393 16.976102 3.617983 125 H 11.864218 10.680511 0.780627 126 H 12.171618 12.420799 0.672598 127 H 11.014239 11.888777 1.843009 128 H 16.639440 15.161033 2.981280 129 H 17.633519 14.774467 4.433890 130 H 16.733372 16.313015 4.365133 131 H 16.090511 16.597714 9.813329 132 H 17.449831 15.445528 9.899114 133 H 16.286883 15.557711 11.272460 134 H 10.945984 10.898675 12.886111 135 H 11.847414 12.316571 13.483535 136 H 12.751491 10.928124 12.813335 137 H 17.063120 11.852757 10.433592 138 H 17.755058 10.361463 9.698911 139 H 17.483011 10.475031 11.472601 140 H 14.820208 3.554443 9.605171 141 H 13.873819 4.457427 10.831813 142 H 15.682160 4.456428 10.901870 143 H 14.973725 4.208718 4.578559 144 H 15.750480 4.651467 3.008100 145 H 14.017302 4.151947 3.066467 146 H 17.627339 11.843857 4.295828 147 H 16.794960 10.960257 2.939873 148 H 18.254591 10.295866 3.715644 149 H 11.545656 7.461500 1.265870 150 H 10.201367 8.657556 1.153341 151 H 9.971342 6.997352 0.549822 152 H 10.186679 1.398358 3.489535 153 H 11.526135 0.751468 4.492260 154 H 11.865721 1.648216 2.966002 155 H 12.585980 1.730824 10.361268 156 H 11.485221 0.705332 9.383830 157 H 10.923782 1.448641 10.927773 158 H 10.850843 8.417882 13.011989 159 H 10.449727 6.716104 13.425446 160 H 9.276298 7.737677 12.499837 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.059509 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.396842 Norm of Displacement of Cartesian Coordinates: 1.095636 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 4 -18978.6793537 -0.1172431 0.060081 0.187581 Step 4 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.117243E+00 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.600806E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.187581E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.349615Ha -20.1672052Ha 1.45E-02 1.9m 1 Ef -18978.349393Ha -20.1669832Ha 1.13E-02 2.0m 2 Ef -18978.357063Ha -20.1746529Ha 2.57E-03 2.0m 3 Ef -18978.356477Ha -20.1740665Ha 7.77E-04 2.0m 4 Ef -18978.356371Ha -20.1739609Ha 3.95E-04 2.0m 5 Ef -18978.356364Ha -20.1739544Ha 1.88E-04 2.0m 6 Ef -18978.356372Ha -20.1739622Ha 8.34E-05 2.1m 7 Ef -18978.356377Ha -20.1739673Ha 4.61E-05 2.1m 8 Ef -18978.356382Ha -20.1739718Ha 2.11E-05 2.1m 9 Ef -18978.356384Ha -20.1739736Ha 1.13E-05 2.1m 10 Ef -18978.356385Ha -20.1739751Ha 6.29E-06 2.1m 11 Ef -18978.356386Ha -20.1739759Ha 2.54E-06 2.2m 12 Ef -18978.356386Ha -20.1739761Ha 1.50E-06 2.2m 13 Ef -18978.356386Ha -20.1739762Ha 8.36E-07 2.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15620Ha -4.250eV Energy of Lowest Unoccupied Molecular Orbital: -0.11401Ha -3.102eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.010601 19.463662 17.766388 0.019204 -0.001976 0.002508 df S 12.969816 19.584164 21.025043 -0.000223 0.022006 -0.011169 df Au 16.464505 20.309200 8.694586 0.010663 -0.010274 -0.004309 df S 14.315307 22.218902 5.367524 -0.014439 -0.016826 0.011073 df Au 18.014123 24.470143 13.246668 -0.001486 0.009307 0.000128 df Au 22.178412 26.827714 15.494253 -0.001752 -0.002660 -0.005669 df Au 13.318748 25.402744 11.001045 0.002418 -0.001789 0.005539 df Au 14.508564 15.313710 13.183647 -0.007246 -0.005668 0.000771 df Au 10.340105 17.761434 15.320195 0.003738 0.000779 -0.004383 df Au 16.111688 10.749071 10.995148 0.000245 0.003025 0.005217 df Au 23.301104 22.453322 13.302586 0.005320 0.003302 -0.000461 df Au 26.807795 20.340503 16.320151 -0.000399 -0.000091 -0.005599 df Au 21.962758 26.345009 10.306798 -0.000091 0.000184 0.006189 df Au 27.400586 20.521231 11.161520 -0.003060 -0.000237 0.005663 df Au 13.617811 20.891556 13.180158 -0.005322 0.002155 0.000190 df S 7.353123 14.861320 16.785189 0.020866 -0.006932 0.010915 df S 31.159662 18.727542 9.721218 -0.018717 -0.015082 -0.013795 df Au 24.225784 16.842905 13.296022 0.008357 -0.003426 0.000677 df Au 20.808416 20.983890 17.809903 -0.011530 -0.012988 0.005307 df S 22.246384 23.491996 21.111807 0.018707 -0.011577 -0.011705 df Au 21.566966 20.346202 8.724126 -0.020955 -0.008653 0.003202 df S 24.564685 21.218724 5.307206 -0.002796 0.016835 0.007780 df Au 24.151464 12.017319 15.445538 -0.005137 0.003755 -0.004681 df S 21.107832 29.036532 6.879955 -0.018273 0.008455 0.018313 df S 21.135024 30.842191 16.998079 -0.016294 -0.014842 0.010506 df Au 19.809875 13.288364 13.234639 -0.000918 -0.004991 -0.000739 df S 28.145603 10.962796 17.155636 -0.002893 0.022384 0.011441 df Au 23.869729 12.509427 10.243689 -0.002007 -0.000221 0.006410 df S 26.862260 12.032627 6.932023 0.020601 0.013237 0.019299 df S 29.218072 18.944889 19.762483 0.005999 -0.020876 -0.018883 df Au 16.153707 11.286865 16.171495 0.000031 -0.000273 -0.004949 df S 13.655510 9.883417 19.556437 -0.019123 0.005533 -0.018552 df S 12.688405 8.398238 9.522208 -0.004054 0.023837 -0.013708 df S 13.058659 29.539206 9.503319 0.020146 -0.009242 -0.010787 df Au 19.753565 16.081562 17.799386 -0.006453 0.018441 0.002303 df S 21.140348 13.388341 21.061583 -0.019056 -0.010775 -0.011856 df Au 19.021222 16.006636 8.705376 -0.001610 0.018349 -0.005098 df S 18.468097 13.160798 5.406062 0.021712 -0.003148 0.012011 df Au 13.680348 25.004509 16.183136 0.000879 -0.000419 -0.005532 df Au 10.948891 17.789243 10.123229 0.000875 0.001217 0.006965 df S 9.084338 15.497619 6.739812 0.001050 -0.025794 0.018731 df S 13.649935 27.829206 19.605432 0.014340 0.013896 -0.017820 df Au 10.252969 12.130540 18.324785 0.002856 0.001065 -0.001295 df Au 10.570904 11.821848 8.153030 0.002831 0.008517 0.002092 df Au 17.287521 29.701840 18.442643 -0.000557 -0.003034 -0.002038 df Au 17.063084 29.659166 8.040901 0.001648 -0.002375 0.001959 df Au 28.921509 14.838396 18.687546 -0.003305 -0.000108 -0.003098 df Au 29.295806 15.163047 8.341906 -0.007864 -0.001504 0.001436 df Au 20.118564 9.467879 6.877523 0.002453 0.001333 -0.001353 df S 21.418024 5.854744 8.851571 -0.021346 0.002960 0.004332 df Au 21.030940 5.807814 13.128481 -0.000566 0.003755 0.000413 df Au 20.695934 9.456234 19.449312 -0.001834 0.003882 0.001850 df S 20.658447 5.657807 17.401220 0.019897 0.009230 -0.004231 df Au 26.513231 24.567845 7.154749 -0.004396 0.003120 0.001075 df S 28.924359 27.509442 9.164073 0.007041 -0.019313 0.001955 df Au 29.092873 27.300909 13.470855 -0.001935 -0.002208 0.000018 df Au 25.925541 25.209112 19.694174 0.004009 -0.002689 -0.000012 df S 29.271817 27.101265 17.778591 -0.018877 0.010286 -0.003841 df Au 10.288884 22.651384 6.810165 -0.002235 -0.002604 0.000477 df S 6.512342 23.353312 8.736097 0.013459 0.014631 0.002988 df Au 6.544758 23.610852 13.044167 0.002598 -0.000900 0.000233 df Au 9.821165 21.941684 19.361263 0.002393 0.001951 -0.000118 df S 6.553511 23.877240 17.350281 0.000838 -0.020832 -0.002691 df Au 18.920828 18.878319 13.245263 -0.000141 -0.000238 -0.000448 df C 5.706287 16.131290 6.544115 0.001984 0.000892 -0.004512 df C 13.487303 6.119537 7.078615 0.010151 0.003441 0.007688 df C 5.221002 16.148553 19.152758 0.006640 0.009054 -0.007087 df C 13.330357 6.466395 19.564435 0.008702 0.005522 -0.001817 df C 3.477359 24.183324 18.844173 0.005288 0.006067 0.004721 df C 4.000037 25.083613 7.160768 0.000336 -0.007503 -0.004040 df C 14.690747 20.529065 2.411973 0.010110 0.004117 0.006401 df C 14.437347 20.663051 23.935530 -0.007787 -0.004326 0.000773 df C 10.831626 29.787696 19.629105 0.000670 -0.010498 -0.002225 df C 23.268419 32.021878 19.418408 0.005026 -0.010306 -0.007392 df C 23.166807 31.781818 6.863260 0.002864 -0.010118 0.002485 df C 10.639911 30.012538 7.110022 -0.001746 -0.011100 0.007289 df C 22.581077 21.987781 2.601873 0.019158 -0.010087 -0.002027 df C 31.687351 28.847823 7.628046 -0.007117 0.003742 -0.004202 df C 31.052505 29.597328 19.324739 0.002368 -0.007598 0.004255 df C 22.421709 21.764203 24.064410 -0.011327 0.001004 -0.005882 df C 32.343867 20.358925 19.821146 -0.009177 0.005492 -0.002196 df C 27.943217 8.369160 19.423010 0.001382 0.000500 -0.001914 df C 28.009904 8.792528 6.755429 -0.001609 0.001353 -0.003704 df C 32.749824 20.565790 7.294253 -0.008256 0.007302 0.008338 df C 19.817742 14.341105 2.488673 -0.009053 0.006108 0.006437 df C 21.155947 2.874140 7.183348 0.010948 0.000775 0.006421 df C 21.885914 2.908224 19.031696 -0.011031 -0.002493 -0.005973 df C 19.483071 14.143948 23.972412 0.008271 -0.003813 0.001999 df H 4.815081 14.659752 5.388469 0.000222 -0.000074 -0.000008 df H 5.587886 17.973223 5.600560 0.002072 -0.000014 -0.000075 df H 4.807860 16.253672 8.407182 -0.000313 0.001402 0.000002 df H 11.709008 5.115806 6.686984 -0.000870 0.000648 0.001868 df H 14.830413 4.744231 7.850833 -0.003249 -0.003761 -0.000932 df H 14.160373 6.981260 5.319751 -0.003797 -0.000985 -0.001894 df H 6.154962 16.645427 20.933067 -0.001851 -0.003502 0.001961 df H 3.856113 14.622438 19.520175 0.000106 -0.001006 -0.002122 df H 4.169761 17.743656 18.349408 -0.004655 -0.002421 0.001038 df H 15.186835 5.544823 19.496842 -0.002039 -0.004242 0.002372 df H 12.130774 5.794912 18.015699 -0.001332 0.000105 0.000841 df H 12.441289 6.023038 21.387939 0.001423 0.002347 0.001298 df H 3.693514 24.026398 20.896826 -0.001267 -0.000350 0.000103 df H 2.172432 22.732659 18.142786 0.000322 0.000870 -0.002309 df H 2.746284 26.052622 18.328609 0.000148 -0.000336 -0.001531 df H 2.222289 24.140003 7.654882 0.000375 0.000079 0.001400 df H 4.309845 25.021797 5.114682 -0.000801 0.000744 -0.000260 df H 3.932038 27.047550 7.822526 -0.000366 -0.000821 0.002307 df H 13.466477 18.857365 2.318473 -0.002348 0.001790 -0.000804 df H 16.674446 20.023059 2.103403 -0.000855 0.000141 -0.004179 df H 14.116797 21.881210 0.945080 0.000212 0.001567 0.001405 df H 15.812489 22.172359 23.577883 0.002055 -0.002521 -0.000974 df H 15.433637 18.990383 24.650921 -0.000237 -0.000910 -0.001647 df H 13.002817 21.261716 25.303767 0.000987 -0.000663 0.001325 df H 10.874819 30.758645 21.464888 0.001202 -0.002197 0.001320 df H 9.116354 28.624551 19.546037 -0.002895 0.003888 0.002659 df H 10.840872 31.182393 18.098610 0.000936 0.001083 0.000886 df H 22.603238 33.952917 19.810872 -0.001179 0.000357 -0.002010 df H 25.183084 32.165247 18.641074 -0.000028 0.005035 0.001081 df H 23.219937 30.936322 21.181563 -0.001953 0.003413 0.002256 df H 22.712318 33.105105 8.390408 -0.001253 0.000613 -0.000890 df H 22.831351 32.686362 5.023520 -0.000398 -0.002518 -0.001559 df H 25.160348 31.216686 6.955606 0.001430 0.004740 -0.002757 df H 8.784631 29.534407 7.898854 -0.001651 0.004893 -0.001165 df H 11.014335 29.017136 5.333605 0.001017 0.003873 -0.001862 df H 10.658103 32.059065 6.739384 0.001092 0.000600 0.001960 df H 22.382747 20.271418 1.459136 0.000642 0.001638 -0.001816 df H 23.122791 23.562402 1.361784 -0.011825 0.000762 -0.004778 df H 20.768771 22.559840 3.432615 0.003681 0.002840 0.005770 df H 31.506141 28.626990 5.577475 0.001018 0.000229 -0.000205 df H 33.420522 27.929834 8.303380 -0.000462 0.000662 0.002283 df H 31.747608 30.854842 8.142157 0.000271 -0.000401 0.001486 df H 30.453405 31.459299 18.636398 0.000661 -0.000682 -0.002219 df H 33.044913 29.307009 18.831128 -0.000263 0.000267 -0.001471 df H 30.783365 29.461750 21.372746 0.000474 0.000946 0.000248 df H 20.741964 20.582535 24.322953 0.000811 0.000139 0.003759 df H 22.458226 23.221746 25.542332 -0.000070 0.001384 -0.001618 df H 24.155077 20.632366 24.185590 0.001647 0.002476 0.000771 df H 32.220028 22.424715 19.693067 0.004803 0.000199 0.002644 df H 33.567212 19.605895 18.329010 0.000338 -0.001231 0.000859 df H 33.118127 19.861120 21.683140 -0.002732 0.000130 0.001359 df H 27.963245 6.658802 18.249630 0.000378 0.001156 -0.001766 df H 26.188033 8.436366 20.523514 -0.000494 -0.001348 -0.000845 df H 29.603722 8.397610 20.664516 0.000217 -0.000261 -0.000019 df H 28.312619 7.946031 8.621303 -0.000960 -0.000913 -0.000224 df H 29.753728 8.762777 5.636170 0.000015 0.000070 -0.000151 df H 26.497353 7.770721 5.773591 -0.001112 0.001910 -0.000314 df H 33.269600 22.415610 8.068664 0.004883 -0.000988 -0.001149 df H 31.681466 20.729069 5.527151 0.002883 -0.002507 -0.002229 df H 34.510073 19.525340 6.911146 -0.000037 -0.001267 0.001882 df H 21.873484 14.074333 2.426706 -0.000456 -0.002404 -0.000796 df H 19.327493 16.333564 2.215107 0.000693 -0.000586 -0.003929 df H 18.933551 13.217350 0.983435 -0.001212 -0.000934 0.001154 df H 19.211089 2.550524 6.536622 0.000269 0.001631 -0.001321 df H 21.758965 1.316314 8.405149 -0.001406 -0.001629 -0.001283 df H 22.382009 3.007749 5.516252 -0.001484 0.001088 -0.001077 df H 23.854607 3.206524 19.619679 -0.000666 0.001224 0.001376 df H 21.764369 1.245258 17.804178 0.001651 -0.001035 0.001187 df H 20.725725 2.648208 20.729308 0.001055 0.001475 0.000894 df H 20.419292 15.865257 24.648419 0.000814 0.000000 -0.002057 df H 19.702465 12.623286 25.359375 -0.000399 0.001172 0.000938 df H 17.482392 14.543073 23.606601 0.001036 0.002536 -0.001438 df binding energy -20.5551724Ha -559.33494eV -12898.823kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.6467426Ha Electrostatic = -4.4314336Ha Exchange-correlation = 7.5982777Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3811961Ha ===================== Total DFT-D energy = -18978.7375825Ha Total Energy Binding E Time Iter Ef -18978.737582Ha -20.5551724Ha 2.3m 15 Df binding energy extrapolated to T=0K -20.5551724 Ha -559.33494 eV Evaluating last optimization step: Predicted energy change = -0.059509 Ha Actual energy change = -0.058229 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.472445 10.299726 9.401568 2 S 6.863331 10.363493 11.125974 3 Au 8.712641 10.747166 4.600977 4 S 7.575334 11.757737 2.840371 5 Au 9.532663 12.949042 7.009835 6 Au 11.736310 14.196615 8.199206 7 Au 7.047978 13.442553 5.821502 8 Au 7.677601 8.103666 6.976485 9 Au 5.471748 9.398946 8.107098 10 Au 8.525938 5.688164 5.818382 11 Au 12.330413 11.881786 7.039425 12 Au 14.186074 10.763731 8.636252 13 Au 11.622191 13.941178 5.454123 14 Au 14.499765 10.859368 5.906422 15 Au 7.206235 11.055335 6.974639 16 S 3.891105 7.864272 8.882339 17 S 16.488983 9.910188 5.144247 18 Au 12.819733 8.912881 7.035952 19 Au 11.011340 11.104196 9.424595 20 S 11.772280 12.431429 11.171887 21 Au 11.412747 10.766746 4.616609 22 S 12.999072 11.228465 2.808452 23 Au 12.780405 6.359291 8.173427 24 S 11.169784 15.365471 3.640715 25 S 11.184173 16.320985 8.994996 26 Au 10.482935 7.031900 7.003469 27 S 14.894012 5.801262 9.078372 28 Au 12.631317 6.619704 5.420727 29 S 14.214896 6.367392 3.668269 30 S 15.461538 10.025203 10.457855 31 Au 8.548174 5.972752 8.557586 32 S 7.226185 5.230079 10.348821 33 S 6.714415 4.444156 5.038935 34 S 6.910345 15.631474 5.028940 35 Au 10.453136 8.509996 9.419029 36 S 11.186990 7.084805 11.145310 37 Au 10.065597 8.470347 4.606687 38 S 9.772896 6.964394 2.860765 39 Au 7.239329 13.231816 8.563747 40 Au 5.793903 9.413662 5.356982 41 S 4.807225 8.200987 3.566555 42 S 7.223235 14.726582 10.374748 43 Au 5.425637 6.419206 9.697059 44 Au 5.593881 6.255853 4.314398 45 Au 9.148162 15.717537 9.759426 46 Au 9.029395 15.694955 4.255061 47 Au 15.304604 7.852141 9.889024 48 Au 15.502673 8.023939 4.414347 49 Au 10.646286 5.010186 3.639429 50 S 11.333930 3.098197 4.684050 51 Au 11.129094 3.073363 6.947293 52 Au 10.951817 5.004023 10.292133 53 S 10.931980 2.993983 9.208329 54 Au 14.030198 13.000744 3.786130 55 S 15.306112 14.557370 4.849418 56 Au 15.395285 14.447019 7.128470 57 Au 13.719205 13.340087 10.421708 58 S 15.489979 14.341372 9.408025 59 Au 5.444643 11.986596 3.603784 60 S 3.446183 12.358041 4.622943 61 Au 3.463337 12.494325 6.902676 62 Au 5.197136 11.611039 10.245539 63 S 3.467969 12.635291 9.181373 64 Au 10.012471 9.989976 7.009092 65 C 3.019637 8.536311 3.462997 66 C 7.137173 3.238320 3.745842 67 C 2.762835 8.545446 10.135203 68 C 7.054121 3.421869 10.353053 69 C 1.840139 12.797264 9.971907 70 C 2.116728 13.273676 3.789315 71 C 7.774009 10.863513 1.276361 72 C 7.639915 10.934416 12.666137 73 C 5.731849 15.762970 10.387275 74 C 12.313117 16.945248 10.275779 75 C 12.259346 16.818214 3.631881 76 C 5.630398 15.881951 3.762462 77 C 11.949391 11.635432 1.376852 78 C 16.768224 15.265610 4.036588 79 C 16.432278 15.662232 10.226211 80 C 11.865058 11.517120 12.734338 81 C 17.115637 10.773479 10.488899 82 C 14.786913 4.428769 10.278214 83 C 14.822203 4.652805 3.574819 84 C 17.330460 10.882947 3.859952 85 C 10.487098 7.588986 1.316949 86 C 11.195245 1.520929 3.801264 87 C 11.581527 1.538966 10.071140 88 C 10.309997 7.484655 12.685654 89 H 2.548031 7.757607 2.851455 90 H 2.956982 9.511020 2.963689 91 H 2.544210 8.601073 4.448889 92 H 6.196140 2.707168 3.538600 93 H 7.847917 2.510539 4.154482 94 H 7.493346 3.694323 2.815091 95 H 3.257066 8.808381 11.077302 96 H 2.040567 7.737861 10.329632 97 H 2.206542 9.389538 9.710089 98 H 8.036527 2.934194 10.317284 99 H 6.419329 3.066535 9.533497 100 H 6.583647 3.187254 11.318010 101 H 1.954523 12.714222 11.058124 102 H 1.149601 12.029605 9.600749 103 H 1.453271 13.786454 9.699082 104 H 1.175984 12.774339 4.050789 105 H 2.280672 13.240965 2.706573 106 H 2.080745 14.312947 4.139503 107 H 7.126153 9.978888 1.226883 108 H 8.823737 10.595746 1.113073 109 H 7.470287 11.579038 0.500115 110 H 8.367609 11.733107 12.476878 111 H 8.167129 10.049278 13.044705 112 H 6.880795 11.251215 13.390177 113 H 5.754707 16.276774 11.358729 114 H 4.824167 15.147460 10.343317 115 H 5.736742 16.501012 9.577372 116 H 11.961119 17.967110 10.483462 117 H 13.326314 17.021116 9.864432 118 H 12.287461 16.370797 11.208801 119 H 12.018841 17.518467 4.440012 120 H 12.081830 17.296878 2.658332 121 H 13.314283 16.519159 3.680748 122 H 4.648626 15.628935 4.179894 123 H 5.828535 15.355207 2.822422 124 H 5.640025 16.964927 3.566328 125 H 11.844440 10.727172 0.772142 126 H 12.236054 12.468686 0.720625 127 H 10.990360 11.938153 1.816462 128 H 16.672332 15.148751 2.951472 129 H 17.685379 14.779832 4.393959 130 H 16.800111 16.327679 4.308644 131 H 16.115248 16.647544 9.861957 132 H 17.486615 15.508601 9.965004 133 H 16.289855 15.590487 11.309970 134 H 10.976175 10.891809 12.871152 135 H 11.884381 12.288419 13.516420 136 H 12.782316 10.918178 12.798463 137 H 17.050105 11.866648 10.421122 138 H 17.763004 10.374993 9.699295 139 H 17.525358 10.510052 11.474224 140 H 14.797512 3.523686 9.657288 141 H 13.858110 4.464333 10.860576 142 H 15.665615 4.443824 10.935191 143 H 14.982393 4.204859 4.562197 144 H 15.744995 4.637062 2.982533 145 H 14.021795 4.112088 3.055253 146 H 17.605514 11.861830 4.269753 147 H 16.765110 10.969351 2.924843 148 H 18.261944 10.332365 3.657221 149 H 11.574949 7.447816 1.284157 150 H 10.227669 8.643350 1.172184 151 H 10.019204 6.994320 0.520412 152 H 10.166071 1.349679 3.459031 153 H 11.514348 0.696563 4.447814 154 H 11.844049 1.591632 2.919075 155 H 12.623314 1.696819 10.382287 156 H 11.517208 0.658962 9.421565 157 H 10.967581 1.401371 10.969477 158 H 10.805424 8.395532 13.043382 159 H 10.426095 6.679956 13.419603 160 H 9.251284 7.695863 12.492075 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.045126 Ha New Cartesian Coordinates Obtained by Inverse Iteration Angle 58 56 55 was skipped Warning: error in makebpr Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2825 primitive internals Geometry optimization: predicted energy change is -0.024739 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.319779 Norm of Displacement of Cartesian Coordinates: 0.749726 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 5 -18978.7375825 -0.0582287 0.041158 0.113488 Step 5 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.582287E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.411577E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.113488E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.383723Ha -20.2013133Ha 1.44E-02 2.5m 1 Ef -18978.382706Ha -20.2002955Ha 1.13E-02 2.5m 2 Ef -18978.390147Ha -20.2077368Ha 2.23E-03 2.5m 3 Ef -18978.389575Ha -20.2071646Ha 9.83E-04 2.5m 4 Ef -18978.389466Ha -20.2070563Ha 5.35E-04 2.6m 5 Ef -18978.389452Ha -20.2070416Ha 2.76E-04 2.6m 6 Ef -18978.389467Ha -20.2070574Ha 8.36E-05 2.6m 7 Ef -18978.389476Ha -20.2070661Ha 4.19E-05 2.6m 8 Ef -18978.389479Ha -20.2070688Ha 2.02E-05 2.6m 9 Ef -18978.389481Ha -20.2070705Ha 1.13E-05 2.6m 10 Ef -18978.389482Ha -20.2070717Ha 6.82E-06 2.7m 11 Ef -18978.389483Ha -20.2070729Ha 3.02E-06 2.7m 12 Ef -18978.389483Ha -20.2070734Ha 1.59E-06 2.7m 13 Ef -18978.389484Ha -20.2070737Ha 8.96E-07 2.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15696Ha -4.271eV Energy of Lowest Unoccupied Molecular Orbital: -0.11429Ha -3.110eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 16.001567 19.463226 17.769855 0.018108 -0.001432 0.002357 df S 12.959476 19.584885 21.040021 -0.000448 0.020034 -0.010758 df Au 16.458685 20.319524 8.693346 0.009891 -0.010041 -0.003649 df S 14.302789 22.235560 5.353192 -0.012200 -0.015749 0.011080 df Au 18.013306 24.475205 13.247026 -0.001421 0.008967 0.000122 df Au 22.184077 26.837280 15.494242 -0.001309 -0.003254 -0.005452 df Au 13.310739 25.411546 11.001163 0.002177 -0.002476 0.005347 df Au 14.504149 15.314989 13.185153 -0.006975 -0.005409 0.000756 df Au 10.328848 17.767035 15.321074 0.004005 0.001431 -0.004258 df Au 16.108525 10.741370 10.996555 0.001148 0.003164 0.004985 df Au 23.302125 22.455931 13.302803 0.004813 0.002932 -0.000519 df Au 26.814673 20.343853 16.329161 -0.000246 0.000400 -0.005367 df Au 21.967355 26.352667 10.297636 0.000487 0.000197 0.005954 df Au 27.407361 20.524413 11.161465 -0.003596 0.000337 0.005443 df Au 13.614435 20.896002 13.180973 -0.004875 0.001938 0.000071 df S 7.329136 14.864781 16.796355 0.018895 -0.005078 0.009112 df S 31.179399 18.729574 9.712343 -0.017411 -0.012350 -0.011960 df Au 24.225939 16.842258 13.296596 0.008036 -0.003343 0.000635 df Au 20.809836 20.995827 17.813074 -0.010611 -0.012594 0.004616 df S 22.253839 23.512010 21.128791 0.016370 -0.011118 -0.011573 df Au 21.572517 20.346302 8.722859 -0.019707 -0.007583 0.003062 df S 24.558439 21.221428 5.299226 -0.000240 0.015183 0.006491 df Au 24.150958 12.009161 15.445524 -0.005515 0.003633 -0.004475 df S 21.123486 29.035756 6.846818 -0.015258 0.006512 0.016908 df S 21.144380 30.864615 17.007656 -0.013747 -0.014238 0.008890 df Au 19.807333 13.287372 13.236306 -0.000848 -0.004488 -0.000734 df S 28.141924 10.940921 17.174090 -0.003212 0.019905 0.009619 df Au 23.867636 12.501232 10.236168 -0.001959 -0.000569 0.005912 df S 26.836220 12.022918 6.896841 0.017523 0.011361 0.017360 df S 29.217318 18.960788 19.796515 0.004689 -0.017009 -0.017702 df Au 16.148953 11.280482 16.181289 0.000323 -0.000648 -0.004799 df S 13.662474 9.876083 19.588543 -0.015430 0.004907 -0.017113 df S 12.679232 8.378557 9.513689 -0.002362 0.021318 -0.011867 df S 13.044872 29.558005 9.491347 0.017494 -0.009465 -0.009063 df Au 19.758553 16.077933 17.802506 -0.006409 0.017031 0.002054 df S 21.149611 13.380392 21.072193 -0.017263 -0.009855 -0.011481 df Au 19.014275 15.998854 8.704183 -0.001023 0.017493 -0.004390 df S 18.456606 13.141161 5.394027 0.019671 -0.002004 0.011843 df Au 13.673308 25.013647 16.191962 0.000375 -0.000529 -0.005403 df Au 10.939014 17.795757 10.116287 0.000466 0.001457 0.006394 df S 9.084808 15.524966 6.707351 0.000883 -0.021897 0.016845 df S 13.635720 27.828970 19.635931 0.012069 0.010971 -0.016555 df Au 10.237013 12.122512 18.351140 0.001730 0.000278 -0.000812 df Au 10.548649 11.813923 8.132773 0.001969 0.006570 0.002077 df Au 17.282954 29.723077 18.467148 -0.000727 -0.001569 -0.001438 df Au 17.062876 29.677508 8.013442 0.001391 -0.001044 0.001356 df Au 28.932278 14.830392 18.726927 -0.001926 -0.000244 -0.002061 df Au 29.310184 15.150530 8.319392 -0.005719 -0.001400 0.001594 df Au 20.118857 9.445010 6.886952 0.002850 0.000813 -0.002078 df S 21.458329 5.818533 8.838953 -0.020551 0.002559 0.003971 df Au 21.040333 5.716215 13.127022 -0.000224 0.001854 0.000262 df Au 20.696107 9.434545 19.444402 -0.002009 0.002546 0.002520 df S 20.622806 5.612552 17.412276 0.019171 0.008789 -0.003910 df Au 26.532079 24.573381 7.154861 -0.004099 0.003510 0.000134 df S 28.914169 27.569788 9.154039 0.007315 -0.018530 0.002104 df Au 29.117560 27.352367 13.468934 -0.001474 -0.001386 0.000030 df Au 25.947923 25.215798 19.689654 0.004183 -0.002940 0.000901 df S 29.329944 27.089670 17.781592 -0.017954 0.010372 -0.003471 df Au 10.264988 22.647026 6.815597 -0.002555 -0.003087 -0.000617 df S 6.462202 23.318957 8.738711 0.012878 0.014593 0.002711 df Au 6.494266 23.633213 13.052763 0.001663 -0.000534 0.000229 df Au 9.804090 21.961269 19.366915 0.002107 0.002733 0.000928 df S 6.533130 23.939118 17.366123 0.000229 -0.020260 -0.002733 df Au 18.919233 18.880203 13.246223 -0.000133 -0.000251 -0.000448 df C 5.694269 16.123804 6.548604 0.001692 0.000955 -0.004478 df C 13.508334 6.141922 7.034811 0.008070 0.002230 0.006667 df C 5.237086 16.174359 19.194105 0.005359 0.007199 -0.006209 df C 13.322853 6.455195 19.543851 0.006867 0.004340 -0.000755 df C 3.457754 24.183249 18.882183 0.004419 0.006391 0.003904 df C 3.986443 25.091557 7.143774 -0.000510 -0.007188 -0.003363 df C 14.659505 20.472172 2.430506 0.008704 0.004474 0.004505 df C 14.454989 20.737703 23.915625 -0.006283 -0.004974 0.000875 df C 10.819994 29.800635 19.608752 0.000556 -0.008466 -0.000892 df C 23.274072 32.001387 19.458056 0.004054 -0.007897 -0.006535 df C 23.176856 31.791625 6.880573 0.001917 -0.007988 0.001486 df C 10.641432 29.987576 7.067975 -0.000984 -0.008648 0.006241 df C 22.551667 22.052395 2.620180 0.014427 -0.010070 -0.001874 df C 31.698076 28.853123 7.599997 -0.006557 0.003974 -0.003566 df C 31.067302 29.609664 19.347464 0.002918 -0.006976 0.003466 df C 22.469656 21.718491 24.047451 -0.010089 0.001552 -0.004585 df C 32.356675 20.359005 19.802149 -0.007284 0.004274 -0.000921 df C 27.911600 8.380147 19.481712 0.001583 0.000031 -0.002015 df C 28.018829 8.789060 6.756748 -0.001652 0.001094 -0.003709 df C 32.718679 20.569881 7.247826 -0.006370 0.005880 0.007197 df C 19.880180 14.338688 2.510267 -0.008438 0.004598 0.004576 df C 21.144817 2.852521 7.144316 0.010075 0.000675 0.004925 df C 21.904852 2.894313 19.063139 -0.010132 -0.002535 -0.004654 df C 19.421632 14.116225 23.954683 0.007786 -0.002401 0.002039 df H 4.808988 14.648671 5.392843 0.000079 0.000033 -0.000016 df H 5.524892 17.970603 5.622374 0.001499 -0.000083 -0.000153 df H 4.818930 16.212870 8.424192 -0.000288 0.001367 0.000119 df H 11.758491 5.108728 6.594861 -0.000774 0.000147 0.001236 df H 14.876461 4.794130 7.810995 -0.002747 -0.002884 -0.000405 df H 14.200587 7.050930 5.307276 -0.003362 -0.000572 -0.001691 df H 6.218604 16.683555 20.944824 -0.001494 -0.003180 0.001764 df H 3.849635 14.681576 19.609443 -0.000432 -0.000812 -0.001204 df H 4.219684 17.786242 18.381066 -0.003706 -0.002039 0.000403 df H 15.196507 5.571704 19.448965 -0.001281 -0.002595 0.001862 df H 12.134296 5.811158 17.975248 -0.001421 0.000030 0.000931 df H 12.431931 5.952081 21.350777 0.000952 0.001334 0.000996 df H 3.708894 24.016127 20.930211 -0.000876 -0.000477 0.000069 df H 2.165052 22.715028 18.195695 0.000010 0.000852 -0.001902 df H 2.688148 26.045093 18.395918 -0.000046 -0.000327 -0.001125 df H 2.186610 24.176865 7.611612 0.000126 0.000233 0.001022 df H 4.325749 25.015452 5.102955 -0.000360 0.000534 -0.000061 df H 3.939115 27.060974 7.790931 -0.000606 -0.000646 0.001928 df H 13.451661 18.786365 2.389415 -0.002217 0.001468 -0.000978 df H 16.650393 19.970307 2.162221 -0.000495 0.000280 -0.002813 df H 14.082563 21.767722 0.914392 0.000128 0.001091 0.000613 df H 15.807086 22.257917 23.516278 0.002020 -0.002136 -0.000619 df H 15.472450 19.099130 24.678432 -0.000036 -0.000528 -0.000874 df H 13.015723 21.359878 25.268597 0.000712 -0.000468 0.000942 df H 10.813463 30.801236 21.428867 0.000514 -0.001255 0.000966 df H 9.131130 28.601970 19.497845 -0.001733 0.002481 0.001989 df H 10.844308 31.173129 18.058716 0.000821 0.001242 0.000937 df H 22.648208 33.935117 19.897177 -0.000700 0.000576 -0.001185 df H 25.188427 32.108312 18.673907 -0.000163 0.004121 0.000532 df H 23.210403 30.868438 21.190717 -0.001916 0.002768 0.002048 df H 22.716152 33.090524 8.426642 -0.001148 0.000793 -0.001028 df H 22.880488 32.740095 5.056798 0.000093 -0.001425 -0.001248 df H 25.155978 31.182454 7.001065 0.000998 0.002904 -0.002209 df H 8.799651 29.475405 7.867198 -0.001229 0.004014 -0.000505 df H 11.041386 28.950092 5.321559 0.000847 0.003437 -0.001553 df H 10.619939 32.024363 6.648600 0.000331 0.000627 0.001129 df H 22.341963 20.354842 1.450646 0.000008 0.001023 -0.000894 df H 23.204468 23.635828 1.447153 -0.008126 0.002088 -0.003100 df H 20.722195 22.641828 3.400502 0.001741 0.001818 0.003461 df H 31.497509 28.603313 5.554735 0.000772 0.000088 -0.000060 df H 33.426379 27.923005 8.270464 -0.000202 0.000804 0.001800 df H 31.786379 30.868175 8.078192 0.000400 -0.000203 0.001118 df H 30.448096 31.471978 18.677327 0.000744 -0.000347 -0.001831 df H 33.069207 29.350745 18.875194 0.000005 0.000416 -0.001041 df H 30.779566 29.448088 21.390869 0.000262 0.000629 0.000083 df H 20.781212 20.539853 24.264152 0.000560 0.000154 0.002789 df H 22.524939 23.121750 25.576550 0.000146 0.001001 -0.000681 df H 24.192664 20.566791 24.117755 0.001489 0.002230 0.001058 df H 32.192901 22.419975 19.641103 0.002894 0.000149 0.001965 df H 33.552566 19.597827 18.292261 0.000596 -0.001212 0.001159 df H 33.182415 19.891606 21.649481 -0.001551 0.000208 0.000945 df H 27.917621 6.639770 18.353456 0.000385 0.000669 -0.001190 df H 26.155838 8.490826 20.577775 -0.000539 -0.001163 -0.000793 df H 29.568202 8.420336 20.727803 0.000118 -0.000275 -0.000016 df H 28.338259 7.979363 8.636132 -0.000905 -0.000817 -0.000168 df H 29.762665 8.767095 5.637461 -0.000050 -0.000065 -0.000151 df H 26.527634 7.719362 5.793560 -0.000688 0.001332 -0.000400 df H 33.202733 22.428014 8.025722 0.003952 -0.001014 -0.000481 df H 31.596853 20.723927 5.513454 0.002206 -0.002306 -0.001989 df H 34.489615 19.568176 6.816112 0.000463 -0.000816 0.001126 df H 21.938897 14.086863 2.499771 -0.000331 -0.002113 -0.001058 df H 19.384290 16.334999 2.275820 0.000277 -0.000413 -0.002727 df H 19.043869 13.242417 0.958773 -0.000713 -0.000488 0.000640 df H 19.192759 2.539929 6.513912 0.000227 0.001208 -0.001374 df H 21.748974 1.295402 8.366254 -0.001190 -0.000993 -0.000812 df H 22.365730 2.975955 5.472756 -0.001212 0.000756 -0.000969 df H 23.876659 3.211957 19.629411 -0.000488 0.000900 0.001390 df H 21.784461 1.231296 17.835473 0.001284 -0.000577 0.000710 df H 20.758381 2.622682 20.768771 0.000855 0.001083 0.000915 df H 20.319404 15.838513 24.679016 0.000460 0.000061 -0.001319 df H 19.630776 12.578186 25.324376 -0.000345 0.000914 0.000503 df H 17.421673 14.490418 23.558562 0.000797 0.002428 -0.000841 df binding energy -20.5875770Ha -560.21671eV -12919.158kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.7255311Ha Electrostatic = -4.3444590Ha Exchange-correlation = 7.5569940Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3805032Ha ===================== Total DFT-D energy = -18978.7699871Ha Total Energy Binding E Time Iter Ef -18978.769987Ha -20.5875770Ha 2.8m 15 Df binding energy extrapolated to T=0K -20.5875770 Ha -560.21671 eV Evaluating last optimization step: Predicted energy change = -0.024739 Ha Actual energy change = -0.032405 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.467665 10.299496 9.403402 2 S 6.857859 10.363875 11.133900 3 Au 8.709561 10.752629 4.600320 4 S 7.568710 11.766552 2.832787 5 Au 9.532231 12.951721 7.010024 6 Au 11.739308 14.201677 8.199200 7 Au 7.043740 13.447211 5.821565 8 Au 7.675265 8.104343 6.977283 9 Au 5.465791 9.401910 8.107563 10 Au 8.524264 5.684088 5.819126 11 Au 12.330953 11.883167 7.039540 12 Au 14.189714 10.765503 8.641020 13 Au 11.624623 13.945231 5.449274 14 Au 14.503351 10.861051 5.906393 15 Au 7.204448 11.057688 6.975070 16 S 3.878412 7.866104 8.888248 17 S 16.499428 9.911264 5.139550 18 Au 12.819815 8.912539 7.036256 19 Au 11.012091 11.110513 9.426273 20 S 11.776225 12.442020 11.180875 21 Au 11.415685 10.766799 4.615938 22 S 12.995766 11.229896 2.804230 23 Au 12.780136 6.354974 8.173419 24 S 11.178068 15.365060 3.623180 25 S 11.189124 16.332851 9.000064 26 Au 10.481589 7.031374 7.004352 27 S 14.892065 5.789686 9.088137 28 Au 12.630209 6.615367 5.416747 29 S 14.201116 6.362254 3.649651 30 S 15.461139 10.033617 10.475865 31 Au 8.545658 5.969374 8.562769 32 S 7.229870 5.226198 10.365811 33 S 6.709560 4.433741 5.034427 34 S 6.903049 15.641423 5.022604 35 Au 10.455776 8.508076 9.420680 36 S 11.191892 7.080598 11.150924 37 Au 10.061921 8.466229 4.606055 38 S 9.766815 6.954003 2.854396 39 Au 7.235603 13.236652 8.568417 40 Au 5.788677 9.417109 5.353308 41 S 4.807473 8.215458 3.549377 42 S 7.215712 14.726456 10.390887 43 Au 5.417194 6.414957 9.711005 44 Au 5.582105 6.251659 4.303678 45 Au 9.145745 15.728775 9.772394 46 Au 9.029285 15.704661 4.240531 47 Au 15.310302 7.847906 9.909863 48 Au 15.510282 8.017315 4.402432 49 Au 10.646441 4.998084 3.644418 50 S 11.355259 3.079035 4.677372 51 Au 11.134065 3.024891 6.946521 52 Au 10.951908 4.992546 10.289535 53 S 10.913119 2.970034 9.214180 54 Au 14.040171 13.003673 3.786190 55 S 15.300719 14.589303 4.844109 56 Au 15.408349 14.474250 7.127453 57 Au 13.731049 13.343626 10.419316 58 S 15.520738 14.335236 9.409613 59 Au 5.431998 11.984290 3.606659 60 S 3.419650 12.339860 4.624327 61 Au 3.436618 12.506158 6.907225 62 Au 5.188101 11.621403 10.248530 63 S 3.457184 12.668036 9.189757 64 Au 10.011627 9.990973 7.009599 65 C 3.013278 8.532350 3.465372 66 C 7.148303 3.250165 3.722662 67 C 2.771347 8.559102 10.157083 68 C 7.050150 3.415942 10.342161 69 C 1.829764 12.797224 9.992021 70 C 2.109535 13.277880 3.780323 71 C 7.757476 10.833407 1.286168 72 C 7.649251 10.973920 12.655604 73 C 5.725695 15.769817 10.376505 74 C 12.316108 16.934404 10.296760 75 C 12.264664 16.823403 3.641042 76 C 5.631203 15.868742 3.740211 77 C 11.933828 11.669625 1.386540 78 C 16.773899 15.268415 4.021745 79 C 16.440108 15.668759 10.238237 80 C 11.890430 11.492930 12.725363 81 C 17.122415 10.773521 10.478846 82 C 14.770182 4.434583 10.309278 83 C 14.826926 4.650970 3.575517 84 C 17.313979 10.885112 3.835384 85 C 10.520138 7.587707 1.328376 86 C 11.189356 1.509489 3.780609 87 C 11.591548 1.531604 10.087779 88 C 10.277485 7.469985 12.676273 89 H 2.544807 7.751743 2.853769 90 H 2.923647 9.509634 2.975232 91 H 2.550068 8.579481 4.457891 92 H 6.222326 2.703422 3.489850 93 H 7.872284 2.536944 4.133400 94 H 7.514627 3.731191 2.808490 95 H 3.290744 8.828557 11.083523 96 H 2.037139 7.769156 10.376870 97 H 2.232961 9.412074 9.726841 98 H 8.041645 2.948419 10.291949 99 H 6.421193 3.075132 9.512091 100 H 6.578695 3.149706 11.298345 101 H 1.962662 12.708787 11.075790 102 H 1.145696 12.020275 9.628747 103 H 1.422506 13.782469 9.734701 104 H 1.157104 12.793846 4.027892 105 H 2.289088 13.237607 2.700367 106 H 2.084490 14.320051 4.122783 107 H 7.118313 9.941316 1.264424 108 H 8.811008 10.567831 1.144198 109 H 7.452171 11.518982 0.483875 110 H 8.364750 11.778382 12.444278 111 H 8.187668 10.106824 13.059264 112 H 6.887624 11.303161 13.371566 113 H 5.722238 16.299312 11.339668 114 H 4.831986 15.135511 10.317815 115 H 5.738560 16.496109 9.556261 116 H 11.984916 17.957691 10.529133 117 H 13.329141 16.990987 9.881806 118 H 12.282416 16.334874 11.213645 119 H 12.020870 17.510751 4.459187 120 H 12.107833 17.325312 2.675942 121 H 13.311970 16.501044 3.704804 122 H 4.656575 15.597713 4.163142 123 H 5.842850 15.319729 2.816048 124 H 5.619829 16.946563 3.518288 125 H 11.822858 10.771319 0.767649 126 H 12.279276 12.507542 0.765801 127 H 10.965714 11.981540 1.799468 128 H 16.667764 15.136222 2.939439 129 H 17.688478 14.776218 4.376541 130 H 16.820627 16.334735 4.274795 131 H 16.112438 16.654253 9.883616 132 H 17.499471 15.531745 9.988322 133 H 16.287845 15.583257 11.319561 134 H 10.996944 10.869222 12.840036 135 H 11.919685 12.235503 13.534527 136 H 12.802206 10.883477 12.762567 137 H 17.035749 11.864140 10.393624 138 H 17.755253 10.370723 9.679848 139 H 17.559378 10.526185 11.456412 140 H 14.773369 3.513615 9.712231 141 H 13.841074 4.493152 10.889290 142 H 15.646819 4.455850 10.968681 143 H 14.995961 4.222497 4.570044 144 H 15.749724 4.639347 2.983216 145 H 14.037819 4.084910 3.065820 146 H 17.570130 11.868394 4.247029 147 H 16.720335 10.966630 2.917594 148 H 18.251118 10.355033 3.606931 149 H 11.609564 7.454447 1.322822 150 H 10.257725 8.644109 1.204312 151 H 10.077581 7.007585 0.507361 152 H 10.156371 1.344072 3.447014 153 H 11.509062 0.685497 4.427231 154 H 11.835435 1.574807 2.896058 155 H 12.634984 1.699695 10.387437 156 H 11.527840 0.651574 9.438126 157 H 10.984862 1.387863 10.990361 158 H 10.752566 8.381380 13.059573 159 H 10.388160 6.656089 13.401082 160 H 9.219153 7.667999 12.466654 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.038299 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2825 primitive internals Geometry optimization: predicted energy change is -0.019605 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.433534 Norm of Displacement of Cartesian Coordinates: 1.016858 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 6 -18978.7699871 -0.0324046 0.027971 0.174270 Step 6 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.324046E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.279707E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.174270E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.415817Ha -20.2334072Ha 1.45E-02 2.9m 1 Ef -18978.419953Ha -20.2375430Ha 1.13E-02 3.0m 2 Ef -18978.427488Ha -20.2450779Ha 2.27E-03 3.0m 3 Ef -18978.426890Ha -20.2444801Ha 9.81E-04 3.0m 4 Ef -18978.426776Ha -20.2443657Ha 5.33E-04 3.0m 5 Ef -18978.426758Ha -20.2443479Ha 2.47E-04 3.0m 6 Ef -18978.426771Ha -20.2443606Ha 8.52E-05 3.1m 7 Ef -18978.426776Ha -20.2443658Ha 4.47E-05 3.1m 8 Ef -18978.426778Ha -20.2443675Ha 2.18E-05 3.1m 9 Ef -18978.426779Ha -20.2443691Ha 1.19E-05 3.1m 10 Ef -18978.426780Ha -20.2443703Ha 7.14E-06 3.1m 11 Ef -18978.426782Ha -20.2443715Ha 3.59E-06 3.1m 12 Ef -18978.426782Ha -20.2443721Ha 1.95E-06 3.2m 13 Ef -18978.426783Ha -20.2443725Ha 1.06E-06 3.2m 14 Ef -18978.426783Ha -20.2443727Ha 5.29E-07 3.2m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15784Ha -4.295eV Energy of Lowest Unoccupied Molecular Orbital: -0.11448Ha -3.115eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.988984 19.458429 17.775363 0.016638 -0.000696 0.002198 df S 12.944781 19.578881 21.059263 -0.000705 0.017585 -0.010180 df Au 16.450494 20.332562 8.692179 0.008924 -0.009830 -0.003061 df S 14.287348 22.253862 5.333229 -0.010065 -0.014168 0.010940 df Au 18.011058 24.479766 13.249068 -0.001340 0.008571 0.000096 df Au 22.190562 26.847228 15.495062 -0.000710 -0.003913 -0.004958 df Au 13.299069 25.421276 11.004791 0.001881 -0.003225 0.004999 df Au 14.497859 15.314158 13.187682 -0.006643 -0.005122 0.000733 df Au 10.314420 17.770583 15.325156 0.004223 0.002209 -0.003900 df Au 16.102576 10.730406 10.997488 0.002199 0.003293 0.004610 df Au 23.302414 22.457229 13.302640 0.004128 0.002457 -0.000626 df Au 26.824112 20.344752 16.339366 0.000151 0.000966 -0.005013 df Au 21.970560 26.361022 10.285886 0.001163 0.000318 0.005688 df Au 27.414615 20.526403 11.159158 -0.004156 0.001043 0.004987 df Au 13.609277 20.899217 13.184684 -0.004319 0.001642 0.000045 df S 7.300243 14.866251 16.816952 0.016461 -0.003170 0.007102 df S 31.201493 18.730908 9.693567 -0.015599 -0.009312 -0.009747 df Au 24.225448 16.839489 13.295886 0.007661 -0.003254 0.000576 df Au 20.810359 21.009637 17.817351 -0.009361 -0.012105 0.003936 df S 22.260439 23.536939 21.149789 0.013856 -0.010189 -0.011123 df Au 21.578816 20.344705 8.721482 -0.018085 -0.006198 0.002785 df S 24.547554 21.223347 5.289398 0.001958 0.013028 0.004764 df Au 24.151112 11.996697 15.442969 -0.005830 0.003514 -0.004231 df S 21.140169 29.032290 6.804212 -0.012119 0.004641 0.014947 df S 21.156295 30.889295 17.024599 -0.010890 -0.013224 0.007187 df Au 19.803443 13.284374 13.237598 -0.000756 -0.003930 -0.000762 df S 28.137990 10.910953 17.193601 -0.003387 0.016906 0.007473 df Au 23.863652 12.490191 10.224049 -0.001880 -0.001250 0.005212 df S 26.796418 12.012117 6.844959 0.013831 0.009151 0.014995 df S 29.217569 18.977210 19.837579 0.003328 -0.012966 -0.016071 df Au 16.142805 11.269808 16.193788 0.000721 -0.001347 -0.004497 df S 13.674464 9.864235 19.631564 -0.011444 0.004268 -0.015199 df S 12.666042 8.353484 9.499350 -0.000766 0.018306 -0.009558 df S 13.025359 29.580346 9.479740 0.014573 -0.009298 -0.007193 df Au 19.765700 16.070895 17.807221 -0.006422 0.015195 0.001776 df S 21.155734 13.371589 21.092698 -0.015243 -0.008803 -0.010963 df Au 19.003403 15.987293 8.701639 -0.000175 0.016339 -0.003591 df S 18.445453 13.119674 5.371928 0.017143 -0.001066 0.011458 df Au 13.664338 25.022732 16.207238 -0.000391 -0.000590 -0.005153 df Au 10.925011 17.801495 10.109455 -0.000207 0.001737 0.005629 df S 9.085117 15.560192 6.666066 0.000757 -0.017284 0.014399 df S 13.618327 27.822485 19.682091 0.009606 0.007951 -0.014693 df Au 10.225757 12.115773 18.385343 0.000469 -0.000559 -0.000277 df Au 10.525623 11.807518 8.103668 0.000815 0.004308 0.001992 df Au 17.280440 29.734395 18.501313 -0.000927 -0.000116 -0.000806 df Au 17.060497 29.688506 7.984216 0.001031 0.000355 0.000768 df Au 28.939812 14.820414 18.766776 -0.000381 -0.000452 -0.000873 df Au 29.316148 15.138988 8.281642 -0.003319 -0.001475 0.001565 df Au 20.138863 9.432222 6.900070 0.003535 0.000305 -0.002917 df S 21.539518 5.803406 8.838307 -0.019698 0.002027 0.003762 df Au 21.022077 5.660523 13.130295 -0.000130 0.000299 0.000116 df Au 20.669194 9.415431 19.441207 -0.002397 0.000971 0.003414 df S 20.528281 5.570269 17.424498 0.018394 0.008348 -0.004111 df Au 26.561068 24.572691 7.154593 -0.003661 0.003661 -0.001047 df S 28.906494 27.638050 9.137613 0.007637 -0.017366 0.002367 df Au 29.138828 27.414104 13.462605 -0.001056 -0.000501 -0.000020 df Au 25.963684 25.231005 19.672195 0.004098 -0.002976 0.001721 df S 29.392793 27.081467 17.780424 -0.016612 0.010536 -0.002943 df Au 10.239374 22.635986 6.826432 -0.002860 -0.003630 -0.001850 df S 6.400553 23.260085 8.737954 0.012119 0.014480 0.002687 df Au 6.442960 23.660963 13.056039 0.000556 -0.000092 0.000195 df Au 9.788773 21.978174 19.361937 0.001848 0.003520 0.002199 df S 6.526175 24.027689 17.375874 -0.000591 -0.019570 -0.002826 df Au 18.916361 18.880620 13.247860 -0.000127 -0.000203 -0.000434 df C 5.679393 16.109242 6.567919 0.001276 0.000811 -0.004116 df C 13.539682 6.180602 6.971098 0.005524 0.001130 0.005797 df C 5.268493 16.206211 19.257600 0.003469 0.004838 -0.005215 df C 13.312563 6.440554 19.511376 0.005117 0.003146 0.000356 df C 3.452594 24.177865 18.916454 0.003707 0.006496 0.002946 df C 3.986323 25.097946 7.112453 -0.001314 -0.006853 -0.002575 df C 14.615558 20.378174 2.468285 0.007133 0.004684 0.002392 df C 14.468397 20.838659 23.883831 -0.004217 -0.005613 0.001419 df C 10.811735 29.816475 19.588798 0.000383 -0.006089 0.000095 df C 23.284134 31.958405 19.514246 0.002698 -0.005037 -0.005168 df C 23.179137 31.805031 6.908372 0.001043 -0.005829 0.000079 df C 10.644706 29.950561 7.016142 -0.000628 -0.005731 0.005089 df C 22.511360 22.146597 2.653445 0.009152 -0.008872 -0.001842 df C 31.724170 28.842821 7.571868 -0.005795 0.004181 -0.002976 df C 31.064611 29.635278 19.372106 0.003483 -0.006354 0.002660 df C 22.540772 21.647156 24.011052 -0.008280 0.002286 -0.002793 df C 32.374729 20.349170 19.762714 -0.005448 0.003139 0.000505 df C 27.871479 8.398346 19.555790 0.001709 -0.000666 -0.002036 df C 28.027520 8.789765 6.758489 -0.001623 0.000942 -0.003816 df C 32.665475 20.574143 7.177719 -0.004377 0.004103 0.005333 df C 19.976214 14.341757 2.543844 -0.007479 0.003219 0.002803 df C 21.142760 2.850000 7.127889 0.009019 0.000684 0.003218 df C 21.912837 2.903933 19.088538 -0.009054 -0.002318 -0.002528 df C 19.328422 14.076139 23.929852 0.007355 -0.000715 0.002003 df H 4.801056 14.629513 5.412729 -0.000001 0.000092 0.000035 df H 5.442508 17.962825 5.669149 0.000940 0.000157 -0.000371 df H 4.841400 16.151960 8.461377 -0.000163 0.001223 0.000210 df H 11.825719 5.118493 6.467600 -0.000628 -0.000336 0.000413 df H 14.936442 4.861313 7.746102 -0.002012 -0.001931 0.000141 df H 14.256388 7.152999 5.288633 -0.002667 -0.000321 -0.001648 df H 6.314357 16.730730 20.966041 -0.000906 -0.002411 0.001534 df H 3.861109 14.752163 19.733585 -0.000708 -0.000580 -0.000503 df H 4.286116 17.837365 18.440360 -0.002534 -0.001548 -0.000099 df H 15.199408 5.589304 19.385059 -0.000625 -0.001102 0.001402 df H 12.136547 5.839848 17.916330 -0.001337 -0.000054 0.000871 df H 12.416738 5.869988 21.295344 0.000535 0.000372 0.000590 df H 3.742908 23.996208 20.957876 -0.000509 -0.000504 -0.000083 df H 2.184788 22.683356 18.241298 -0.000258 0.000755 -0.001417 df H 2.630802 26.027496 18.469329 -0.000192 -0.000228 -0.000616 df H 2.155501 24.228149 7.545537 -0.000096 0.000333 0.000594 df H 4.361589 25.002696 5.078545 -0.000013 0.000437 0.000033 df H 3.976159 27.072915 7.742604 -0.000699 -0.000538 0.001401 df H 13.428235 18.678416 2.511459 -0.001865 0.001158 -0.001163 df H 16.612260 19.878645 2.239714 -0.000217 0.000320 -0.001495 df H 14.028882 21.593453 0.891197 0.000073 0.000639 0.000094 df H 15.787469 22.371552 23.424985 0.001669 -0.001581 -0.000372 df H 15.513443 19.246543 24.704498 -0.000147 -0.000082 -0.000403 df H 13.023570 21.490338 25.216418 0.000486 -0.000190 0.000375 df H 10.755238 30.849626 21.389344 -0.000011 -0.000513 0.000706 df H 9.145054 28.589721 19.447194 -0.000684 0.001074 0.001286 df H 10.862395 31.160449 18.015088 0.000606 0.001221 0.001063 df H 22.703594 33.890005 20.015695 -0.000122 0.000424 -0.000459 df H 25.198136 32.025046 18.723609 -0.000127 0.002976 0.000021 df H 23.202809 30.761839 21.202269 -0.001726 0.002173 0.001331 df H 22.702182 33.066175 8.480439 -0.000861 0.000901 -0.001030 df H 22.920739 32.803839 5.106763 0.000520 -0.000589 -0.000617 df H 25.144974 31.161065 7.060375 0.000515 0.001298 -0.001576 df H 8.815976 29.401720 7.821551 -0.000774 0.002869 0.000148 df H 11.080328 28.859729 5.310804 0.000733 0.002624 -0.001402 df H 10.584592 31.973008 6.538078 -0.000130 0.000712 0.000513 df H 22.276578 20.476184 1.449221 -0.000244 0.000409 -0.000083 df H 23.280550 23.728082 1.553126 -0.004545 0.002357 -0.000871 df H 20.677484 22.763451 3.400469 0.000362 0.000898 0.001357 df H 31.508110 28.557171 5.533000 0.000512 -0.000021 0.000068 df H 33.438990 27.891410 8.246631 0.000138 0.000804 0.001288 df H 31.849210 30.866354 8.005079 0.000336 0.000118 0.000771 df H 30.414140 31.493304 18.720104 0.000766 -0.000056 -0.001366 df H 33.077918 29.419884 18.927832 0.000254 0.000441 -0.000674 df H 30.753128 29.445069 21.409542 0.000049 0.000414 -0.000030 df H 20.845119 20.470214 24.182774 0.000209 0.000116 0.001678 df H 22.624925 22.977094 25.602488 0.000106 0.000460 -0.000091 df H 24.251832 20.476021 24.000557 0.001200 0.001816 0.001221 df H 32.180332 22.404772 19.566048 0.001117 0.000086 0.001176 df H 33.524122 19.572371 18.224535 0.000790 -0.001166 0.001086 df H 33.262977 19.911384 21.587874 -0.000402 0.000266 0.000694 df H 27.858090 6.622746 18.484331 0.000325 0.000368 -0.000518 df H 26.116033 8.565378 20.645238 -0.000513 -0.000911 -0.000784 df H 29.524297 8.454378 20.806034 0.000028 -0.000205 -0.000008 df H 28.369050 8.031848 8.655196 -0.000844 -0.000713 -0.000061 df H 29.770782 8.778744 5.638144 -0.000050 -0.000109 -0.000114 df H 26.562657 7.659896 5.823565 -0.000439 0.000640 -0.000261 df H 33.111624 22.443436 7.952768 0.002816 -0.000878 0.000174 df H 31.474683 20.715501 5.489652 0.001825 -0.001867 -0.001229 df H 34.442439 19.615381 6.683236 0.000589 -0.000376 0.000512 df H 22.036269 14.110110 2.614615 -0.000064 -0.001889 -0.001292 df H 19.473500 16.340829 2.346447 -0.000069 -0.000219 -0.001465 df H 19.210611 13.274533 0.936856 -0.000511 -0.000140 0.000105 df H 19.180624 2.565237 6.516205 0.000139 0.000810 -0.001290 df H 21.733598 1.292197 8.355763 -0.000959 -0.000347 -0.000323 df H 22.362208 2.945049 5.453196 -0.000740 0.000327 -0.000849 df H 23.886029 3.266715 19.618553 -0.000315 0.000632 0.001180 df H 21.806442 1.238290 17.862631 0.000849 -0.000132 0.000193 df H 20.793294 2.606305 20.807879 0.000677 0.000522 0.000746 df H 20.175805 15.797547 24.715423 -0.000019 0.000124 -0.000652 df H 19.517549 12.516008 25.278707 -0.000284 0.000445 0.000133 df H 17.333525 14.419951 23.482859 0.000540 0.002098 -0.000257 df binding energy -20.6241578Ha -561.21213eV -12942.113kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.8702217Ha Electrostatic = -4.1905326Ha Exchange-correlation = 7.5104592Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3797851Ha ===================== Total DFT-D energy = -18978.8065679Ha Total Energy Binding E Time Iter Ef -18978.806568Ha -20.6241578Ha 3.3m 16 Df binding energy extrapolated to T=0K -20.6241578 Ha -561.21213 eV Evaluating last optimization step: Predicted energy change = -0.019605 Ha Actual energy change = -0.036581 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.461006 10.296957 9.406317 2 S 6.850083 10.360697 11.144082 3 Au 8.705227 10.759529 4.599703 4 S 7.560539 11.776237 2.822223 5 Au 9.531041 12.954134 7.011105 6 Au 11.742740 14.206941 8.199634 7 Au 7.037564 13.452360 5.823485 8 Au 7.671937 8.103903 6.978621 9 Au 5.458156 9.403788 8.109723 10 Au 8.521116 5.678286 5.819620 11 Au 12.331106 11.883854 7.039454 12 Au 14.194709 10.765979 8.646420 13 Au 11.626320 13.949652 5.443056 14 Au 14.507189 10.862105 5.905172 15 Au 7.201719 11.059390 6.977034 16 S 3.863122 7.866881 8.899148 17 S 16.511119 9.911969 5.129615 18 Au 12.819555 8.911074 7.035880 19 Au 11.012368 11.117821 9.428536 20 S 11.779717 12.455212 11.191986 21 Au 11.419017 10.765954 4.615209 22 S 12.990006 11.230912 2.799029 23 Au 12.780218 6.348378 8.172067 24 S 11.186896 15.363226 3.600634 25 S 11.195429 16.345911 9.009030 26 Au 10.479531 7.029788 7.005035 27 S 14.889983 5.773827 9.098462 28 Au 12.628101 6.609525 5.410334 29 S 14.180054 6.356539 3.622196 30 S 15.461272 10.042307 10.497595 31 Au 8.542404 5.963726 8.569384 32 S 7.236215 5.219928 10.388576 33 S 6.702581 4.420474 5.026840 34 S 6.892723 15.653245 5.016462 35 Au 10.459558 8.504352 9.423176 36 S 11.195132 7.075940 11.161775 37 Au 10.056168 8.460111 4.604709 38 S 9.760914 6.942633 2.842702 39 Au 7.230856 13.241460 8.576501 40 Au 5.781267 9.420145 5.349693 41 S 4.807637 8.234099 3.527530 42 S 7.206509 14.723025 10.415314 43 Au 5.411237 6.411391 9.729105 44 Au 5.569920 6.248269 4.288276 45 Au 9.144415 15.734764 9.790473 46 Au 9.028026 15.710481 4.225065 47 Au 15.314289 7.842626 9.930950 48 Au 15.513437 8.011208 4.382456 49 Au 10.657027 4.991317 3.651360 50 S 11.398222 3.071030 4.677031 51 Au 11.124404 2.995420 6.948253 52 Au 10.937667 4.982431 10.287843 53 S 10.863098 2.947659 9.220647 54 Au 14.055512 13.003308 3.786048 55 S 15.296658 14.625426 4.835417 56 Au 15.419604 14.506919 7.124104 57 Au 13.739390 13.351673 10.410077 58 S 15.553996 14.330895 9.408995 59 Au 5.418443 11.978448 3.612392 60 S 3.387027 12.308707 4.623926 61 Au 3.409467 12.520842 6.908958 62 Au 5.179996 11.630349 10.245896 63 S 3.453503 12.714905 9.194917 64 Au 10.010107 9.991194 7.010465 65 C 3.005405 8.524644 3.475593 66 C 7.164891 3.270633 3.688946 67 C 2.787966 8.575957 10.190683 68 C 7.044705 3.408195 10.324976 69 C 1.827034 12.794375 10.010157 70 C 2.109471 13.281261 3.763748 71 C 7.734220 10.783665 1.306160 72 C 7.656346 11.027343 12.638779 73 C 5.721324 15.778199 10.365946 74 C 12.321433 16.911660 10.326494 75 C 12.265871 16.830497 3.655753 76 C 5.632936 15.849155 3.712782 77 C 11.912499 11.719475 1.404143 78 C 16.787708 15.262964 4.006860 79 C 16.438684 15.682314 10.251277 80 C 11.928063 11.455182 12.706102 81 C 17.131969 10.768317 10.457978 82 C 14.748951 4.444213 10.348478 83 C 14.831525 4.651343 3.576438 84 C 17.285825 10.887367 3.798285 85 C 10.570957 7.589331 1.346145 86 C 11.188267 1.508155 3.771916 87 C 11.595774 1.536695 10.101219 88 C 10.228161 7.448772 12.663132 89 H 2.540609 7.741605 2.864293 90 H 2.880051 9.505518 2.999985 91 H 2.561959 8.547249 4.477568 92 H 6.257901 2.708590 3.422506 93 H 7.904025 2.572496 4.099061 94 H 7.544156 3.785204 2.798624 95 H 3.341414 8.853521 11.094751 96 H 2.043211 7.806509 10.442563 97 H 2.268115 9.439127 9.758218 98 H 8.043180 2.957733 10.258131 99 H 6.422384 3.090314 9.480914 100 H 6.570655 3.106264 11.269011 101 H 1.980662 12.698246 11.090430 102 H 1.156140 12.003515 9.652879 103 H 1.392160 13.773158 9.773548 104 H 1.140642 12.820984 3.992926 105 H 2.308054 13.230857 2.687450 106 H 2.104093 14.326370 4.097210 107 H 7.105916 9.884192 1.329007 108 H 8.790829 10.519326 1.185205 109 H 7.423764 11.426763 0.471601 110 H 8.354369 11.838516 12.395968 111 H 8.209360 10.184832 13.073057 112 H 6.891776 11.372197 13.343954 113 H 5.691427 16.324919 11.318753 114 H 4.839354 15.129029 10.291012 115 H 5.748132 16.489400 9.533174 116 H 12.014224 17.933818 10.591849 117 H 13.334279 16.946925 9.908107 118 H 12.278398 16.278464 11.219757 119 H 12.013478 17.497867 4.487655 120 H 12.129133 17.359044 2.702382 121 H 13.306147 16.489725 3.736190 122 H 4.665214 15.558720 4.138986 123 H 5.863457 15.271911 2.810357 124 H 5.601125 16.919387 3.459802 125 H 11.788258 10.835530 0.766895 126 H 12.319537 12.556360 0.821879 127 H 10.942054 12.045900 1.799451 128 H 16.673374 15.111804 2.927938 129 H 17.695152 14.759499 4.363929 130 H 16.853876 16.333771 4.236105 131 H 16.094470 16.665539 9.906253 132 H 17.504080 15.568332 10.016178 133 H 16.273855 15.581659 11.329442 134 H 11.030762 10.832371 12.796973 135 H 11.972595 12.158954 13.548253 136 H 12.833517 10.835444 12.700548 137 H 17.029098 11.856095 10.353907 138 H 17.740202 10.357253 9.644009 139 H 17.602009 10.536650 11.423811 140 H 14.741866 3.504606 9.781487 141 H 13.820009 4.532603 10.924990 142 H 15.623585 4.473864 11.010079 143 H 15.012255 4.250271 4.580133 144 H 15.754019 4.645511 2.983577 145 H 14.056353 4.053442 3.081698 146 H 17.521917 11.876555 4.208424 147 H 16.655685 10.962171 2.904999 148 H 18.226154 10.380013 3.536616 149 H 11.661091 7.466748 1.383595 150 H 10.304932 8.647194 1.241686 151 H 10.165818 7.024580 0.495763 152 H 10.149949 1.357465 3.448227 153 H 11.500925 0.683801 4.421679 154 H 11.833571 1.558453 2.885707 155 H 12.639942 1.728671 10.381691 156 H 11.539472 0.655275 9.452497 157 H 11.003338 1.379197 11.011055 158 H 10.676576 8.359702 13.078839 159 H 10.328242 6.623186 13.376916 160 H 9.172506 7.630709 12.426594 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.033161 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.273722 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 7 -18978.8065679 -0.0365808 0.022106 0.230299 Step 7 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.365808E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.221059E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.230299E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.451487Ha -20.2690772Ha 1.45E-02 3.4m 1 Ef -18978.462147Ha -20.2797368Ha 1.14E-02 3.4m 2 Ef -18978.469836Ha -20.2874258Ha 2.38E-03 3.4m 3 Ef -18978.469200Ha -20.2867898Ha 9.59E-04 3.4m 4 Ef -18978.469080Ha -20.2866703Ha 5.34E-04 3.5m 5 Ef -18978.469056Ha -20.2866458Ha 2.29E-04 3.5m 6 Ef -18978.469063Ha -20.2866529Ha 8.89E-05 3.5m 7 Ef -18978.469065Ha -20.2866547Ha 4.93E-05 3.5m 8 Ef -18978.469066Ha -20.2866560Ha 2.48E-05 3.5m 9 Ef -18978.469067Ha -20.2866572Ha 1.22E-05 3.5m 10 Ef -18978.469069Ha -20.2866585Ha 6.87E-06 3.6m 11 Ef -18978.469069Ha -20.2866593Ha 3.60E-06 3.6m 12 Ef -18978.469070Ha -20.2866598Ha 2.16E-06 3.6m 13 Ef -18978.469070Ha -20.2866602Ha 1.15E-06 3.6m 14 Ef -18978.469070Ha -20.2866604Ha 6.62E-07 3.6m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15888Ha -4.323eV Energy of Lowest Unoccupied Molecular Orbital: -0.11458Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.971086 19.450207 17.783325 0.014519 0.000309 0.001948 df S 12.923312 19.567404 21.086989 -0.000795 0.014243 -0.009292 df Au 16.439719 20.352745 8.690293 0.007499 -0.009482 -0.002327 df S 14.265749 22.282287 5.304094 -0.008103 -0.011346 0.009870 df Au 18.008607 24.487641 13.251979 -0.001240 0.008011 0.000055 df Au 22.200626 26.864487 15.497703 0.000154 -0.004804 -0.004143 df Au 13.282508 25.436043 11.007777 0.001393 -0.004252 0.004258 df Au 14.490339 15.312233 13.190258 -0.006181 -0.004745 0.000684 df Au 10.293296 17.774806 15.330277 0.004455 0.003253 -0.003226 df Au 16.096876 10.713394 10.996495 0.003630 0.003405 0.003855 df Au 23.304930 22.461489 13.303515 0.003241 0.001853 -0.000694 df Au 26.839260 20.348802 16.357372 0.000773 0.001785 -0.004401 df Au 21.977696 26.375397 10.268379 0.002118 0.000502 0.005195 df Au 27.428540 20.531994 11.156984 -0.004861 0.002006 0.004232 df Au 13.601932 20.904097 13.189013 -0.003568 0.001238 -0.000060 df S 7.258016 14.865684 16.844188 0.013151 -0.001467 0.004867 df S 31.238928 18.734515 9.670400 -0.012702 -0.006267 -0.007117 df Au 24.227386 16.837025 13.295658 0.007144 -0.003160 0.000493 df Au 20.812178 21.030462 17.824150 -0.007519 -0.011335 0.003011 df S 22.271369 23.570253 21.183698 0.011171 -0.008244 -0.009809 df Au 21.589675 20.344141 8.719249 -0.015603 -0.004248 0.002215 df S 24.527999 21.231274 5.274453 0.003053 0.010050 0.003346 df Au 24.154427 11.979142 15.440748 -0.006156 0.003261 -0.003658 df S 21.166581 29.031303 6.743353 -0.008706 0.002961 0.011882 df S 21.172280 30.929231 17.047334 -0.007853 -0.010947 0.005251 df Au 19.800594 13.279457 13.239029 -0.000608 -0.003180 -0.000760 df S 28.136581 10.870931 17.220851 -0.003300 0.012715 0.004970 df Au 23.862748 12.475283 10.206120 -0.001671 -0.002291 0.004157 df S 26.750353 11.997088 6.775533 0.009459 0.006430 0.011867 df S 29.221094 19.001707 19.899222 0.002018 -0.008831 -0.013139 df Au 16.135688 11.253055 16.211748 0.001232 -0.002286 -0.003948 df S 13.689242 9.843918 19.691121 -0.007345 0.003448 -0.012209 df S 12.649706 8.316333 9.474264 0.000181 0.014276 -0.006742 df S 12.997854 29.613800 9.459732 0.011116 -0.008136 -0.005122 df Au 19.778406 16.060100 17.813984 -0.006421 0.012577 0.001397 df S 21.167998 13.357548 21.121846 -0.012447 -0.007062 -0.009752 df Au 18.989193 15.970588 8.696971 0.001044 0.014540 -0.002532 df S 18.429574 13.087211 5.339342 0.014105 -0.000863 0.010482 df Au 13.650376 25.036878 16.229508 -0.001451 -0.000594 -0.004594 df Au 10.906357 17.808767 10.096963 -0.001191 0.002151 0.004459 df S 9.086652 15.607365 6.606190 0.000401 -0.011807 0.011207 df S 13.591692 27.818862 19.746100 0.006907 0.005041 -0.011797 df Au 10.218303 12.112644 18.425927 -0.000792 -0.001395 0.000220 df Au 10.508420 11.803436 8.057853 -0.000528 0.001732 0.001904 df Au 17.279024 29.742345 18.542744 -0.001085 0.001219 -0.000226 df Au 17.059462 29.692966 7.946313 0.000578 0.001714 0.000267 df Au 28.941380 14.813404 18.812815 0.001144 -0.000639 0.000376 df Au 29.318725 15.132383 8.231732 -0.000766 -0.001541 0.001351 df Au 20.160932 9.416906 6.931083 0.003873 -0.000244 -0.003456 df S 21.661411 5.787756 8.841509 -0.017737 0.001823 0.003209 df Au 21.019382 5.596426 13.136429 0.000072 -0.001605 0.000024 df Au 20.643899 9.391746 19.426194 -0.002513 -0.000696 0.004159 df S 20.401129 5.513427 17.437006 0.016292 0.007443 -0.003849 df Au 26.589541 24.579951 7.152700 -0.003071 0.003779 -0.002572 df S 28.887386 27.732748 9.115550 0.007726 -0.015564 0.002826 df Au 29.166835 27.478642 13.451715 -0.000545 0.000539 -0.000038 df Au 25.984460 25.246444 19.645397 0.003862 -0.002780 0.002632 df S 29.479925 27.055453 17.773800 -0.014563 0.010469 -0.002477 df Au 10.211038 22.628507 6.855143 -0.002822 -0.003984 -0.003007 df S 6.319063 23.176394 8.743718 0.010468 0.014068 0.002873 df Au 6.382955 23.701220 13.063491 -0.000607 0.000457 0.000081 df Au 9.767318 21.993063 19.348292 0.001274 0.003908 0.003447 df S 6.524618 24.155648 17.389755 -0.001657 -0.017909 -0.003030 df Au 18.913686 18.881836 13.250078 -0.000143 -0.000120 -0.000406 df C 5.664049 16.089985 6.583992 0.000982 0.001375 -0.003631 df C 13.583461 6.229036 6.884437 0.002745 -0.000413 0.003767 df C 5.301071 16.242285 19.337139 0.000967 0.002471 -0.003465 df C 13.290628 6.418942 19.479469 0.003573 0.001706 0.001346 df C 3.458929 24.167555 18.965018 0.002931 0.005986 0.002098 df C 3.994256 25.100702 7.075323 -0.002181 -0.006368 -0.001866 df C 14.553108 20.253746 2.527539 0.005674 0.004308 0.000127 df C 14.474302 20.964056 23.843623 -0.002372 -0.005502 0.002057 df C 10.800449 29.844511 19.568807 -0.000063 -0.003684 0.000779 df C 23.298176 31.913814 19.584307 0.001887 -0.001736 -0.003719 df C 23.179844 31.829750 6.931985 0.001131 -0.003749 -0.001172 df C 10.648604 29.903807 6.943948 -0.001094 -0.002474 0.003550 df C 22.456504 22.273063 2.697156 0.004598 -0.007044 -0.001653 df C 31.751794 28.825515 7.539883 -0.004623 0.004544 -0.002226 df C 31.052476 29.659506 19.397154 0.004476 -0.005556 0.001941 df C 22.637876 21.553839 23.960379 -0.006551 0.002616 -0.000270 df C 32.400553 20.336357 19.725415 -0.003183 0.002516 0.001740 df C 27.823502 8.419749 19.647926 0.001586 -0.001403 -0.001745 df C 28.042378 8.791421 6.761254 -0.001779 0.000374 -0.003726 df C 32.611793 20.578204 7.092250 -0.001553 0.002398 0.003652 df C 20.101865 14.338624 2.591094 -0.006601 0.002525 0.000089 df C 21.138687 2.857048 7.109809 0.007500 0.000272 0.001180 df C 21.917257 2.919427 19.115866 -0.007265 -0.001768 -0.000371 df C 19.208129 14.017680 23.891235 0.005784 0.001134 0.002454 df H 4.797271 14.605460 5.426099 -0.000041 0.000091 0.000116 df H 5.346675 17.949927 5.724231 0.000035 0.000118 -0.000339 df H 4.871959 16.073126 8.496358 0.000085 0.000797 -0.000029 df H 11.908578 5.147098 6.306769 0.000005 -0.000316 0.000003 df H 15.008155 4.932470 7.647992 -0.001155 -0.001017 0.000426 df H 14.327291 7.280732 5.263483 -0.001787 -0.000153 -0.000906 df H 6.420208 16.781026 20.993216 -0.000578 -0.001723 0.000787 df H 3.881755 14.827082 19.879661 -0.000459 0.000010 -0.000198 df H 4.348671 17.892858 18.523793 -0.001327 -0.000943 -0.000314 df H 15.181391 5.580810 19.319773 -0.000020 -0.000166 0.000844 df H 12.124503 5.877822 17.856260 -0.001083 -0.000113 0.000734 df H 12.385339 5.787983 21.237370 0.000217 -0.000346 0.000159 df H 3.795841 23.965620 20.997467 -0.000162 -0.000509 -0.000099 df H 2.233397 22.636778 18.295277 -0.000434 0.000781 -0.000834 df H 2.566944 25.996578 18.568609 -0.000341 0.000110 -0.000230 df H 2.127245 24.289659 7.467139 -0.000079 0.000186 0.000215 df H 4.410541 24.980781 5.050350 0.000203 0.000409 0.000011 df H 4.037445 27.080013 7.688663 -0.000598 -0.000259 0.000791 df H 13.388451 18.546677 2.693478 -0.001418 0.000899 -0.000884 df H 16.553154 19.753673 2.327600 -0.000047 0.000253 -0.000496 df H 13.944860 21.363154 0.883245 0.000151 -0.000081 -0.000212 df H 15.751912 22.507702 23.308682 0.001440 -0.000836 0.000102 df H 15.554413 19.429669 24.727037 -0.000064 -0.000059 0.000056 df H 13.025245 21.648611 25.155026 0.000195 0.000062 -0.000123 df H 10.700638 30.914222 21.344777 -0.000327 -0.000113 0.000508 df H 9.143827 28.606798 19.397467 -0.000182 0.000059 0.000691 df H 10.893399 31.151303 17.966256 0.000370 0.000949 0.001087 df H 22.758091 33.837223 20.152885 0.000220 0.000274 0.000044 df H 25.212681 31.944091 18.791690 -0.000065 0.001597 -0.000315 df H 23.197696 30.646610 21.219349 -0.001398 0.001192 0.000758 df H 22.671641 33.042123 8.532396 -0.000481 0.000998 -0.000796 df H 22.949135 32.875928 5.154483 0.000434 -0.000166 -0.000284 df H 25.138333 31.172261 7.116968 0.000144 0.000175 -0.000835 df H 8.827895 29.322157 7.744742 -0.000353 0.001615 0.000445 df H 11.132351 28.749588 5.294016 0.000793 0.001554 -0.000851 df H 10.556184 31.905543 6.396217 -0.000322 0.000545 0.000084 df H 22.178637 20.639482 1.451028 -0.000372 -0.000086 0.000024 df H 23.324688 23.842923 1.659205 -0.001920 0.002000 0.000747 df H 20.635760 22.921549 3.445956 -0.000293 0.000203 0.000000 df H 31.519610 28.502087 5.508228 0.000234 -0.000161 0.000090 df H 33.439133 27.835182 8.225517 0.000353 0.000729 0.000789 df H 31.933336 30.854429 7.923339 0.000261 0.000316 0.000241 df H 30.352994 31.503773 18.758147 0.000708 0.000227 -0.000921 df H 33.078025 29.505506 18.988467 0.000076 0.000340 -0.000279 df H 30.712621 29.439209 21.427258 -0.000207 0.000246 -0.000061 df H 20.935683 20.380163 24.094164 -0.000152 0.000070 0.000522 df H 22.769344 22.794176 25.618391 0.000046 -0.000176 0.000042 df H 24.333294 20.366774 23.834884 0.000978 0.001221 0.000947 df H 32.197944 22.388149 19.496111 0.000078 0.000079 0.000561 df H 33.487768 19.535497 18.154617 0.000688 -0.000933 0.000653 df H 33.349006 19.918550 21.523457 0.000104 0.000295 0.000342 df H 27.788677 6.608272 18.638732 0.000280 0.000172 -0.000121 df H 26.068177 8.650689 20.726156 -0.000384 -0.000713 -0.000710 df H 29.470946 8.494128 20.904167 -0.000086 -0.000048 0.000045 df H 28.408025 8.099222 8.677976 -0.000736 -0.000572 0.000116 df H 29.785068 8.792819 5.639867 -0.000020 -0.000106 -0.000065 df H 26.609134 7.594524 5.861503 -0.000056 0.000122 -0.000179 df H 33.025355 22.462039 7.851776 0.001658 -0.000518 0.000574 df H 31.342292 20.700606 5.460601 0.000973 -0.001395 -0.000718 df H 34.386315 19.657752 6.529031 0.000365 0.000094 0.000006 df H 22.156508 14.127225 2.778770 0.000054 -0.001620 -0.000727 df H 19.595386 16.339324 2.417363 -0.000209 -0.000082 -0.000464 df H 19.432862 13.297690 0.925679 -0.000150 0.000125 -0.000296 df H 19.159779 2.622979 6.533857 0.000092 0.000470 -0.001073 df H 21.712015 1.284941 8.328820 -0.000687 0.000116 0.000097 df H 22.343136 2.923063 5.423253 -0.000247 -0.000010 -0.000504 df H 23.887076 3.347638 19.602017 -0.000180 0.000178 0.000842 df H 21.837706 1.242737 17.902199 0.000546 0.000107 -0.000217 df H 20.830417 2.597645 20.851794 0.000263 0.000075 0.000360 df H 19.992763 15.737130 24.744625 0.000097 0.000094 -0.000094 df H 19.366303 12.435456 25.220056 -0.000124 -0.000021 -0.000045 df H 17.226253 14.325449 23.365788 0.000327 0.001375 -0.000257 df binding energy -20.6650483Ha -562.32481eV -12967.773kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.8994128Ha Electrostatic = -4.1407478Ha Exchange-correlation = 7.4475778Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3783879Ha ===================== Total DFT-D energy = -18978.8474584Ha Total Energy Binding E Time Iter Ef -18978.847458Ha -20.6650483Ha 3.8m 16 Df binding energy extrapolated to T=0K -20.6650483 Ha -562.32481 eV Evaluating last optimization step: Predicted energy change = -0.033161 Ha Actual energy change = -0.040890 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.451535 10.292606 9.410531 2 S 6.838722 10.354624 11.158754 3 Au 8.699525 10.770209 4.598705 4 S 7.549109 11.791279 2.806805 5 Au 9.529745 12.958301 7.012645 6 Au 11.748065 14.216074 8.201031 7 Au 7.028801 13.460174 5.825065 8 Au 7.667957 8.102885 6.979984 9 Au 5.446978 9.406022 8.112433 10 Au 8.518100 5.669284 5.819094 11 Au 12.332438 11.886108 7.039917 12 Au 14.202725 10.768122 8.655948 13 Au 11.630096 13.957259 5.433792 14 Au 14.514558 10.865063 5.904022 15 Au 7.197832 11.061972 6.979325 16 S 3.840777 7.866581 8.913560 17 S 16.530929 9.913879 5.117356 18 Au 12.820581 8.909770 7.035759 19 Au 11.013331 11.128841 9.432134 20 S 11.785501 12.472841 11.209930 21 Au 11.424764 10.765656 4.614028 22 S 12.979658 11.235106 2.791120 23 Au 12.781972 6.339089 8.170892 24 S 11.200873 15.362704 3.568429 25 S 11.203888 16.367044 9.021061 26 Au 10.478023 7.027186 7.005793 27 S 14.889237 5.752649 9.112882 28 Au 12.627623 6.601636 5.400846 29 S 14.155677 6.348585 3.585458 30 S 15.463137 10.055270 10.530215 31 Au 8.538638 5.954860 8.578887 32 S 7.244035 5.209177 10.420092 33 S 6.693936 4.400814 5.013565 34 S 6.878168 15.670948 5.005875 35 Au 10.466282 8.498639 9.426755 36 S 11.201622 7.068510 11.177199 37 Au 10.048648 8.451271 4.602239 38 S 9.752510 6.925454 2.825458 39 Au 7.223468 13.248945 8.588286 40 Au 5.771396 9.423994 5.343083 41 S 4.808449 8.259062 3.495845 42 S 7.192414 14.721108 10.449186 43 Au 5.407293 6.409735 9.750581 44 Au 5.560816 6.246110 4.264032 45 Au 9.143666 15.738971 9.812398 46 Au 9.027479 15.712841 4.205008 47 Au 15.315119 7.838916 9.955313 48 Au 15.514801 8.007712 4.356045 49 Au 10.668706 4.983212 3.667771 50 S 11.462725 3.062748 4.678725 51 Au 11.122978 2.961501 6.951499 52 Au 10.924281 4.969898 10.279899 53 S 10.795813 2.917580 9.227266 54 Au 14.070579 13.007150 3.785046 55 S 15.286546 14.675538 4.823741 56 Au 15.434424 14.541071 7.118341 57 Au 13.750384 13.359843 10.395897 58 S 15.600104 14.317129 9.405490 59 Au 5.403449 11.974490 3.627586 60 S 3.343904 12.264419 4.626976 61 Au 3.377714 12.542145 6.912902 62 Au 5.168642 11.638228 10.238675 63 S 3.452679 12.782618 9.202262 64 Au 10.008692 9.991837 7.011639 65 C 2.997286 8.514454 3.484098 66 C 7.188058 3.296264 3.643087 67 C 2.805206 8.595047 10.232773 68 C 7.033097 3.396758 10.308091 69 C 1.830386 12.788920 10.035855 70 C 2.113669 13.282719 3.744100 71 C 7.701173 10.717821 1.337516 72 C 7.659471 11.093701 12.617502 73 C 5.715351 15.793035 10.355367 74 C 12.328864 16.888063 10.363569 75 C 12.266245 16.843579 3.668248 76 C 5.634998 15.824413 3.674579 77 C 11.883470 11.786397 1.427273 78 C 16.802326 15.253806 3.989934 79 C 16.432263 15.695135 10.264532 80 C 11.979448 11.405800 12.679286 81 C 17.145634 10.761537 10.438240 82 C 14.723563 4.455540 10.397235 83 C 14.839387 4.652220 3.577902 84 C 17.257418 10.889516 3.753057 85 C 10.637449 7.587673 1.371148 86 C 11.186112 1.511885 3.762349 87 C 11.598113 1.544894 10.115680 88 C 10.164504 7.417837 12.642697 89 H 2.538606 7.728877 2.871368 90 H 2.829339 9.498692 3.029133 91 H 2.578130 8.505532 4.496079 92 H 6.301748 2.723727 3.337398 93 H 7.941974 2.610151 4.047143 94 H 7.581676 3.852797 2.785315 95 H 3.397428 8.880137 11.109132 96 H 2.054136 7.846154 10.519864 97 H 2.301218 9.468493 9.802369 98 H 8.033646 2.953237 10.223584 99 H 6.416011 3.110410 9.449126 100 H 6.554039 3.062869 11.238332 101 H 2.008672 12.682060 11.111381 102 H 1.181863 11.978867 9.681444 103 H 1.358369 13.756797 9.826085 104 H 1.125690 12.853534 3.951440 105 H 2.333958 13.219260 2.672530 106 H 2.136524 14.330126 4.068665 107 H 7.084863 9.814479 1.425327 108 H 8.759552 10.453194 1.231713 109 H 7.379302 11.304894 0.467393 110 H 8.335553 11.910563 12.334423 111 H 8.231041 10.281738 13.084984 112 H 6.892663 11.455951 13.311466 113 H 5.662534 16.359102 11.295170 114 H 4.838705 15.138066 10.264698 115 H 5.764538 16.484560 9.507333 116 H 12.043063 17.905887 10.664447 117 H 13.341976 16.904085 9.944134 118 H 12.275692 16.217488 11.228796 119 H 11.997316 17.485138 4.515150 120 H 12.144159 17.397192 2.727635 121 H 13.302633 16.495650 3.766137 122 H 4.671521 15.516617 4.098341 123 H 5.890986 15.213627 2.801473 124 H 5.586092 16.883686 3.384732 125 H 11.736429 10.921944 0.767851 126 H 12.342893 12.617131 0.878013 127 H 10.919974 12.129562 1.823522 128 H 16.679459 15.082655 2.914829 129 H 17.695227 14.729744 4.352756 130 H 16.898394 16.327461 4.192851 131 H 16.062113 16.671078 9.926384 132 H 17.504137 15.613642 10.048264 133 H 16.252419 15.578559 11.338817 134 H 11.078686 10.784718 12.750083 135 H 12.049018 12.062158 13.556668 136 H 12.876625 10.777632 12.612877 137 H 17.038418 11.847298 10.316898 138 H 17.720964 10.337740 9.607010 139 H 17.647534 10.540443 11.389723 140 H 14.705135 3.496947 9.863192 141 H 13.794685 4.577747 10.967809 142 H 15.595353 4.494899 11.062009 143 H 15.032880 4.285924 4.592187 144 H 15.761579 4.652960 2.984489 145 H 14.080947 4.018849 3.101774 146 H 17.476265 11.886399 4.154981 147 H 16.585627 10.954289 2.889626 148 H 18.196454 10.402435 3.455014 149 H 11.724719 7.475805 1.470462 150 H 10.369432 8.646398 1.279213 151 H 10.283428 7.036834 0.489848 152 H 10.138918 1.388020 3.457568 153 H 11.489503 0.679962 4.407422 154 H 11.823478 1.546818 2.869862 155 H 12.640496 1.771494 10.372940 156 H 11.556017 0.657628 9.473436 157 H 11.022982 1.374615 11.034294 158 H 10.579715 8.327730 13.094292 159 H 10.248206 6.580560 13.345879 160 H 9.115740 7.580701 12.364642 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.027300 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.211049 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 8 -18978.8474584 -0.0408905 0.016713 0.212773 Step 8 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.408905E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.167134E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.212773E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.488239Ha -20.3058288Ha 1.45E-02 3.8m 1 Ef -18978.497515Ha -20.3151045Ha 1.14E-02 3.8m 2 Ef -18978.505234Ha -20.3228239Ha 2.39E-03 3.9m 3 Ef -18978.504568Ha -20.3221580Ha 9.83E-04 3.9m 4 Ef -18978.504454Ha -20.3220438Ha 5.65E-04 3.9m 5 Ef -18978.504427Ha -20.3220171Ha 2.36E-04 3.9m 6 Ef -18978.504436Ha -20.3220258Ha 9.02E-05 3.9m 7 Ef -18978.504438Ha -20.3220282Ha 4.78E-05 3.9m 8 Ef -18978.504439Ha -20.3220290Ha 2.38E-05 4.0m 9 Ef -18978.504440Ha -20.3220302Ha 1.25E-05 4.0m 10 Ef -18978.504442Ha -20.3220315Ha 7.30E-06 4.0m 11 Ef -18978.504442Ha -20.3220324Ha 4.07E-06 4.0m 12 Ef -18978.504443Ha -20.3220330Ha 2.29E-06 4.0m 13 Ef -18978.504444Ha -20.3220335Ha 1.19E-06 4.1m 14 Ef -18978.504444Ha -20.3220338Ha 6.58E-07 4.1m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.15982Ha -4.349eV Energy of Lowest Unoccupied Molecular Orbital: -0.11451Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.951858 19.437777 17.790220 0.012416 0.001374 0.001881 df S 12.904161 19.551931 21.115752 -0.000870 0.011194 -0.008001 df Au 16.429863 20.372538 8.686946 0.006026 -0.009004 -0.001704 df S 14.245836 22.313378 5.275167 -0.006693 -0.008778 0.008488 df Au 18.004782 24.494109 13.254331 -0.001162 0.007487 0.000031 df Au 22.207508 26.882074 15.501584 0.000941 -0.005560 -0.003244 df Au 13.265072 25.448565 11.008437 0.000919 -0.005132 0.003375 df Au 14.483636 15.306820 13.191176 -0.005780 -0.004410 0.000627 df Au 10.271893 17.773970 15.333956 0.004550 0.004168 -0.002384 df Au 16.093069 10.693513 10.993414 0.004838 0.003464 0.003006 df Au 23.307064 22.465944 13.305070 0.002444 0.001313 -0.000657 df Au 26.853506 20.353175 16.378236 0.001473 0.002582 -0.003639 df Au 21.983758 26.390136 10.250349 0.003023 0.000868 0.004487 df Au 27.443843 20.538287 11.155916 -0.005368 0.002846 0.003384 df Au 13.593801 20.905874 13.191683 -0.002868 0.000856 -0.000183 df S 7.217345 14.859581 16.872055 0.010132 -0.000642 0.002968 df S 31.278756 18.739088 9.650488 -0.009791 -0.004216 -0.004711 df Au 24.230779 16.834579 13.295899 0.006664 -0.003113 0.000403 df Au 20.812316 21.050747 17.831036 -0.005653 -0.010457 0.002122 df S 22.279003 23.600308 21.219338 0.009103 -0.006325 -0.008478 df Au 21.601506 20.342263 8.716218 -0.013075 -0.002362 0.001493 df S 24.503114 21.241085 5.257766 0.003189 0.007335 0.002815 df Au 24.160562 11.962040 15.439761 -0.006318 0.002962 -0.002935 df S 21.191459 29.032158 6.684291 -0.005953 0.001691 0.008849 df S 21.182730 30.968888 17.069978 -0.005546 -0.008199 0.003468 df Au 19.799781 13.272596 13.239812 -0.000469 -0.002469 -0.000695 df S 28.137536 10.834431 17.249711 -0.003065 0.009032 0.003026 df Au 23.866517 12.460898 10.187707 -0.001394 -0.003443 0.003052 df S 26.712469 11.983677 6.708774 0.005944 0.004217 0.009038 df S 29.222337 19.026192 19.964375 0.001076 -0.005552 -0.010083 df Au 16.129347 11.233719 16.229551 0.001655 -0.003198 -0.003227 df S 13.703834 9.821124 19.750390 -0.004279 0.002656 -0.009210 df S 12.635729 8.276434 9.446735 0.000567 0.010427 -0.004390 df S 12.969480 29.645032 9.438187 0.008178 -0.006504 -0.003441 df Au 19.793007 16.047327 17.820258 -0.006417 0.010034 0.001082 df S 21.183511 13.342464 21.150112 -0.009962 -0.005552 -0.008298 df Au 18.974885 15.951715 8.690481 0.002213 0.012551 -0.001709 df S 18.413132 13.052962 5.305159 0.010803 -0.001346 0.008931 df Au 13.634283 25.048611 16.251361 -0.002554 -0.000472 -0.003808 df Au 10.888879 17.810782 10.081391 -0.002321 0.002584 0.003188 df S 9.090675 15.647521 6.544734 0.000139 -0.007293 0.008194 df S 13.561999 27.814417 19.808302 0.004708 0.002967 -0.008929 df Au 10.221927 12.115258 18.460746 -0.001539 -0.001949 0.000539 df Au 10.508424 11.802596 8.009475 -0.001575 -0.000095 0.001643 df Au 17.276367 29.737724 18.577898 -0.001192 0.001996 0.000157 df Au 17.058293 29.684616 7.914433 0.000296 0.002586 -0.000015 df Au 28.931056 14.813143 18.850435 0.002190 -0.000713 0.001213 df Au 29.312468 15.136010 8.184958 0.001043 -0.001523 0.001033 df Au 20.180342 9.408446 6.973712 0.003672 -0.000534 -0.003428 df S 21.795002 5.786917 8.851587 -0.014803 0.001785 0.002639 df Au 21.024849 5.555335 13.143239 0.000470 -0.003117 0.000055 df Au 20.625357 9.375440 19.398012 -0.002143 -0.001763 0.004424 df S 20.265598 5.467040 17.441407 0.013295 0.006430 -0.003300 df Au 26.605456 24.588767 7.149918 -0.002450 0.003805 -0.003941 df S 28.850301 27.824749 9.093613 0.007557 -0.013561 0.003137 df Au 29.187843 27.508106 13.434989 -0.000055 0.001458 -0.000035 df Au 25.997852 25.247052 19.608074 0.003518 -0.002463 0.003227 df S 29.564471 26.994641 17.756109 -0.012408 0.009624 -0.002243 df Au 10.192446 22.618029 6.896910 -0.002606 -0.003930 -0.003820 df S 6.246149 23.067097 8.755245 0.008965 0.012815 0.003095 df Au 6.338033 23.715741 13.071945 -0.001847 0.000807 0.000093 df Au 9.755615 22.001438 19.325719 0.000434 0.003793 0.004075 df S 6.546808 24.288014 17.396486 -0.001906 -0.015307 -0.003140 df Au 18.911156 18.881260 13.251507 -0.000185 -0.000052 -0.000345 df C 5.655449 16.065680 6.599913 0.000750 0.001677 -0.002995 df C 13.614791 6.270086 6.800181 0.000871 -0.001630 0.001862 df C 5.338596 16.272267 19.415649 -0.001291 0.001044 -0.002122 df C 13.255475 6.399513 19.459094 0.002506 0.000281 0.001781 df C 3.493237 24.153825 19.000666 0.001838 0.005278 0.001689 df C 4.027932 25.092595 7.050424 -0.002299 -0.005373 -0.001307 df C 14.480483 20.152467 2.583335 0.004383 0.003400 -0.001251 df C 14.485394 21.087105 23.790279 -0.000660 -0.005195 0.002526 df C 10.792550 29.874640 19.546608 -0.000654 -0.002029 0.001477 df C 23.298945 31.877882 19.653458 0.001389 0.000383 -0.002443 df C 23.168804 31.858999 6.963515 0.001726 -0.001959 -0.002041 df C 10.654901 29.862441 6.872612 -0.001385 0.000103 0.002293 df C 22.402999 22.398592 2.740072 0.001210 -0.005081 -0.001940 df C 31.760770 28.802915 7.516736 -0.003548 0.004844 -0.001378 df C 31.022383 29.657274 19.402236 0.005078 -0.004341 0.001522 df C 22.740088 21.476727 23.912923 -0.005203 0.002091 0.001139 df C 32.423650 20.315071 19.703223 -0.001467 0.002130 0.002359 df C 27.779687 8.446500 19.738014 0.001683 -0.001818 -0.001667 df C 28.068411 8.799901 6.767936 -0.001832 -0.000258 -0.003130 df C 32.571768 20.577456 7.016540 0.000745 0.001359 0.002315 df C 20.224133 14.322126 2.641179 -0.005268 0.002178 -0.001436 df C 21.131110 2.886860 7.102656 0.006124 0.000152 -0.000339 df C 21.913217 2.950403 19.128031 -0.005536 -0.001262 0.000767 df C 19.095141 13.951622 23.845767 0.004668 0.002278 0.002135 df H 4.796640 14.578447 5.439311 -0.000044 0.000012 0.000184 df H 5.274617 17.930195 5.777277 -0.000245 -0.000085 -0.000298 df H 4.907569 15.998094 8.528592 -0.000126 0.000740 -0.000136 df H 11.965932 5.183816 6.164219 0.000305 -0.000135 -0.000014 df H 15.058678 4.982826 7.543838 -0.000462 -0.000328 0.000543 df H 14.377391 7.388342 5.233574 -0.001079 0.000063 -0.000292 df H 6.524530 16.823489 21.020689 -0.000064 -0.001154 0.000288 df H 3.917375 14.886717 20.020367 -0.000202 0.000354 -0.000040 df H 4.402196 17.936288 18.611465 -0.000389 -0.000437 -0.000331 df H 15.139922 5.552536 19.272195 0.000244 0.000326 0.000314 df H 12.092924 5.917899 17.814901 -0.000799 -0.000188 0.000532 df H 12.338323 5.733344 21.196907 0.000122 -0.000433 0.000009 df H 3.868694 23.938785 21.025040 0.000197 -0.000483 -0.000185 df H 2.321745 22.582386 18.330087 -0.000380 0.000596 -0.000373 df H 2.529138 25.954360 18.646331 -0.000098 0.000344 0.000012 df H 2.123748 24.349250 7.396835 -0.000285 -0.000162 -0.000207 df H 4.483448 24.955188 5.034793 0.000310 0.000307 0.000018 df H 4.134687 27.069391 7.661800 -0.000539 -0.000090 0.000313 df H 13.335019 18.447513 2.860955 -0.000816 0.000525 -0.000974 df H 16.480454 19.648736 2.388133 -0.000040 0.000127 0.000184 df H 13.842256 21.175385 0.895582 0.000186 0.000026 -0.000204 df H 15.721815 22.629832 23.165333 0.001240 -0.000231 -0.000173 df H 15.600694 19.611768 24.728358 -0.000305 0.000128 0.000569 df H 13.041566 21.809055 25.087652 0.000000 0.000056 -0.000374 df H 10.662532 30.979010 21.297703 -0.000431 -0.000036 0.000263 df H 9.134966 28.641506 19.351436 0.000037 -0.000434 0.000245 df H 10.933804 31.143753 17.917051 0.000216 0.000642 0.000765 df H 22.780912 33.789707 20.274692 0.000315 0.000310 0.000254 df H 25.216787 31.888843 18.868167 -0.000103 0.000496 -0.000402 df H 23.182455 30.554863 21.242930 -0.000785 0.000491 0.000469 df H 22.618720 33.015066 8.591181 -0.000491 0.000589 -0.000342 df H 22.957410 32.950633 5.211999 0.000356 0.000078 -0.000153 df H 25.126698 31.208601 7.176711 -0.000124 -0.000377 -0.000285 df H 8.835504 29.260897 7.661491 -0.000039 0.000599 0.000454 df H 11.178676 28.657782 5.271583 0.000517 0.000753 -0.000354 df H 10.545202 31.844744 6.267549 -0.000366 0.000171 -0.000151 df H 22.078037 20.802007 1.457941 -0.000281 -0.000066 0.000136 df H 23.338584 23.953137 1.741955 -0.000080 0.001038 0.001613 df H 20.603803 23.074658 3.512660 -0.000520 -0.000172 -0.000645 df H 31.517279 28.455794 5.490073 0.000026 -0.000319 0.000113 df H 33.412758 27.765471 8.215305 0.000273 0.000647 0.000394 df H 32.002952 30.830992 7.865936 0.000116 0.000152 -0.000302 df H 30.265934 31.477796 18.762692 0.000567 0.000290 -0.000581 df H 33.058447 29.571460 19.029550 -0.000195 -0.000007 0.000060 df H 30.656736 29.416633 21.425752 -0.000424 0.000143 -0.000109 df H 21.037502 20.302134 24.037273 -0.000203 0.000082 -0.000194 df H 22.924809 22.644730 25.617479 -0.000130 -0.000092 0.000255 df H 24.420672 20.285832 23.676937 0.000755 0.000747 0.000997 df H 32.231896 22.365072 19.449373 -0.000423 0.000058 0.000142 df H 33.452607 19.488187 18.107332 0.000670 -0.000620 0.000405 df H 33.416687 19.904837 21.477512 0.000178 0.000318 0.000012 df H 27.726417 6.604569 18.786045 0.000165 -0.000193 0.000153 df H 26.023832 8.735522 20.802078 -0.000402 -0.000452 -0.000514 df H 29.421378 8.538795 21.000684 -0.000163 0.000096 0.000097 df H 28.455191 8.171619 8.701613 -0.000663 -0.000440 0.000001 df H 29.810449 8.814217 5.645532 0.000039 -0.000061 0.000012 df H 26.665188 7.543542 5.902640 0.000131 -0.000186 -0.000286 df H 32.967248 22.474038 7.754244 0.000679 -0.000202 0.000636 df H 31.240872 20.683727 5.433203 0.000290 -0.000890 -0.000437 df H 34.337795 19.677956 6.400733 0.000110 0.000237 -0.000284 df H 22.267248 14.127328 2.937082 0.000284 -0.001071 -0.000874 df H 19.717755 16.323372 2.470991 -0.000165 -0.000079 0.000189 df H 19.645635 13.295797 0.934445 -0.000131 0.000237 -0.000206 df H 19.134439 2.716602 6.570394 -0.000146 0.000048 -0.000903 df H 21.682682 1.291135 8.302209 -0.000467 0.000329 0.000356 df H 22.310249 2.926151 5.397888 0.000209 -0.000137 -0.000133 df H 23.874756 3.452282 19.568745 -0.000153 -0.000137 0.000764 df H 21.866454 1.259451 17.931985 0.000323 0.000261 -0.000459 df H 20.863990 2.608284 20.883108 -0.000217 -0.000213 0.000063 df H 19.815336 15.668264 24.759576 0.000118 -0.000080 0.000519 df H 19.221910 12.350655 25.156479 0.000017 -0.000263 -0.000108 df H 17.130259 14.228667 23.244346 -0.000046 0.000917 -0.000066 df binding energy -20.6988341Ha -563.24417eV -12988.974kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.8713477Ha Electrostatic = -4.1490774Ha Exchange-correlation = 7.3924690Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3768002Ha ===================== Total DFT-D energy = -18978.8812441Ha Total Energy Binding E Time Iter Ef -18978.881244Ha -20.6988341Ha 4.2m 16 Df binding energy extrapolated to T=0K -20.6988341 Ha -563.24417 eV Evaluating last optimization step: Predicted energy change = -0.027300 Ha Actual energy change = -0.033786 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.441360 10.286029 9.414179 2 S 6.828588 10.346436 11.173975 3 Au 8.694309 10.780683 4.596934 4 S 7.538572 11.807731 2.791498 5 Au 9.527720 12.961724 7.013890 6 Au 11.751707 14.225381 8.203085 7 Au 7.019574 13.466801 5.825414 8 Au 7.664410 8.100020 6.980470 9 Au 5.435652 9.405580 8.114380 10 Au 8.516085 5.658763 5.817464 11 Au 12.333567 11.888466 7.040740 12 Au 14.210263 10.770437 8.666989 13 Au 11.633304 13.965058 5.424251 14 Au 14.522656 10.868394 5.903456 15 Au 7.193530 11.062912 6.980738 16 S 3.819254 7.863352 8.928307 17 S 16.552005 9.916298 5.106818 18 Au 12.822376 8.908476 7.035887 19 Au 11.013403 11.139576 9.435778 20 S 11.789540 12.488745 11.228790 21 Au 11.431025 10.764662 4.612424 22 S 12.966489 11.240298 2.782290 23 Au 12.785219 6.330039 8.170370 24 S 11.214037 15.363156 3.537174 25 S 11.209418 16.388030 9.033043 26 Au 10.477593 7.023555 7.006207 27 S 14.889743 5.733334 9.128154 28 Au 12.629617 6.594023 5.391103 29 S 14.135630 6.341489 3.550130 30 S 15.463795 10.068227 10.564692 31 Au 8.535283 5.944628 8.588309 32 S 7.251757 5.197115 10.451457 33 S 6.686540 4.379700 4.998997 34 S 6.863153 15.687475 4.994473 35 Au 10.474008 8.491880 9.430074 36 S 11.209831 7.060528 11.192157 37 Au 10.041076 8.441284 4.598804 38 S 9.743810 6.907330 2.807369 39 Au 7.214952 13.255154 8.599850 40 Au 5.762147 9.425060 5.334842 41 S 4.810578 8.280312 3.463324 42 S 7.176701 14.718755 10.482102 43 Au 5.409211 6.411119 9.769006 44 Au 5.560819 6.245665 4.238432 45 Au 9.142259 15.736526 9.831000 46 Au 9.026860 15.708422 4.188138 47 Au 15.309655 7.838778 9.975220 48 Au 15.511490 8.009632 4.331293 49 Au 10.678977 4.978735 3.690330 50 S 11.533418 3.062304 4.684058 51 Au 11.125871 2.939756 6.955102 52 Au 10.914469 4.961269 10.264986 53 S 10.724093 2.893033 9.229595 54 Au 14.079001 13.011815 3.783574 55 S 15.266922 14.724223 4.812133 56 Au 15.445542 14.556663 7.109490 57 Au 13.757471 13.360164 10.376146 58 S 15.644844 14.284949 9.396128 59 Au 5.393610 11.968946 3.649687 60 S 3.305319 12.206582 4.633076 61 Au 3.353942 12.549830 6.917375 62 Au 5.162449 11.642660 10.226730 63 S 3.464422 12.852663 9.205824 64 Au 10.007353 9.991533 7.012396 65 C 2.992735 8.501592 3.492523 66 C 7.204637 3.317986 3.598501 67 C 2.825063 8.610913 10.274319 68 C 7.014495 3.386476 10.297309 69 C 1.848541 12.781654 10.054719 70 C 2.131490 13.278429 3.730924 71 C 7.662741 10.664226 1.367042 72 C 7.665340 11.158816 12.589274 73 C 5.711172 15.808979 10.343620 74 C 12.329271 16.869049 10.400162 75 C 12.260403 16.859056 3.684934 76 C 5.638331 15.802523 3.636830 77 C 11.855156 11.852824 1.449984 78 C 16.807076 15.241846 3.977685 79 C 16.416338 15.693954 10.267221 80 C 12.033537 11.364995 12.654174 81 C 17.157857 10.750273 10.426496 82 C 14.700378 4.469695 10.444907 83 C 14.853163 4.656707 3.581438 84 C 17.236238 10.889121 3.712993 85 C 10.702150 7.578942 1.397652 86 C 11.182102 1.527660 3.758564 87 C 11.595975 1.561286 10.122118 88 C 10.104714 7.382880 12.618637 89 H 2.538272 7.714582 2.878359 90 H 2.791207 9.488251 3.057203 91 H 2.596974 8.465827 4.513137 92 H 6.332099 2.743157 3.261964 93 H 7.968709 2.636798 3.992027 94 H 7.608188 3.909742 2.769488 95 H 3.452632 8.902607 11.123670 96 H 2.072986 7.877711 10.594322 97 H 2.329542 9.491475 9.848763 98 H 8.011702 2.938276 10.198406 99 H 6.399300 3.131617 9.427240 100 H 6.529160 3.033955 11.216920 101 H 2.047225 12.667860 11.125972 102 H 1.228615 11.950084 9.699864 103 H 1.338362 13.734456 9.867213 104 H 1.123839 12.885068 3.914236 105 H 2.372539 13.205717 2.664298 106 H 2.187982 14.324505 4.054450 107 H 7.056588 9.762003 1.513952 108 H 8.721080 10.397663 1.263745 109 H 7.325006 11.205531 0.473922 110 H 8.319626 11.975191 12.258566 111 H 8.255532 10.378101 13.085684 112 H 6.901300 11.540855 13.275814 113 H 5.642369 16.393386 11.270259 114 H 4.834016 15.156432 10.240339 115 H 5.785920 16.480564 9.481295 116 H 12.055140 17.880743 10.728905 117 H 13.344149 16.874849 9.984604 118 H 12.267627 16.168937 11.241274 119 H 11.969311 17.470820 4.546257 120 H 12.148538 17.436724 2.758071 121 H 13.296476 16.514880 3.797752 122 H 4.675547 15.484200 4.054287 123 H 5.915501 15.165045 2.789602 124 H 5.580281 16.851513 3.316644 125 H 11.683194 11.007948 0.771509 126 H 12.350247 12.675454 0.921803 127 H 10.903063 12.210583 1.858819 128 H 16.678226 15.058157 2.905222 129 H 17.681270 14.692854 4.347352 130 H 16.935233 16.315058 4.162474 131 H 16.016043 16.657332 9.928789 132 H 17.493777 15.648543 10.070004 133 H 16.222846 15.566612 11.338019 134 H 11.132567 10.743427 12.719977 135 H 12.131286 11.983075 13.556186 136 H 12.922863 10.734800 12.529295 137 H 17.056385 11.835086 10.292165 138 H 17.702357 10.312704 9.581987 139 H 17.683349 10.533186 11.365410 140 H 14.672188 3.494987 9.941147 141 H 13.771219 4.622639 11.007986 142 H 15.569123 4.518536 11.113083 143 H 15.057838 4.324234 4.604695 144 H 15.775010 4.664283 2.987487 145 H 14.110610 3.991870 3.123543 146 H 17.445516 11.892749 4.103369 147 H 16.531957 10.945357 2.875127 148 H 18.170779 10.413126 3.387122 149 H 11.783320 7.475860 1.554237 150 H 10.434187 8.637956 1.307592 151 H 10.396023 7.035833 0.494487 152 H 10.125509 1.437564 3.476903 153 H 11.473981 0.683239 4.393340 154 H 11.806075 1.548452 2.856439 155 H 12.633977 1.826869 10.355334 156 H 11.571229 0.666473 9.489198 157 H 11.040748 1.380245 11.050865 158 H 10.485824 8.291288 13.102204 159 H 10.171797 6.535685 13.312235 160 H 9.064943 7.529486 12.300378 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.022741 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.243610 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 9 -18978.8812441 -0.0337858 0.014784 0.222545 Step 9 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.337858E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.147840E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.222545E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.516855Ha -20.3344450Ha 1.45E-02 4.2m 1 Ef -18978.526731Ha -20.3443206Ha 1.14E-02 4.3m 2 Ef -18978.534478Ha -20.3520679Ha 2.41E-03 4.3m 3 Ef -18978.533789Ha -20.3513785Ha 1.03E-03 4.3m 4 Ef -18978.533676Ha -20.3512659Ha 6.01E-04 4.3m 5 Ef -18978.533647Ha -20.3512374Ha 2.49E-04 4.3m 6 Ef -18978.533658Ha -20.3512481Ha 9.26E-05 4.4m 7 Ef -18978.533661Ha -20.3512512Ha 4.72E-05 4.4m 8 Ef -18978.533662Ha -20.3512517Ha 2.36E-05 4.4m 9 Ef -18978.533663Ha -20.3512528Ha 1.27E-05 4.4m 10 Ef -18978.533664Ha -20.3512539Ha 7.54E-06 4.4m 11 Ef -18978.533665Ha -20.3512549Ha 4.24E-06 4.5m 12 Ef -18978.533666Ha -20.3512557Ha 2.29E-06 4.5m 13 Ef -18978.533666Ha -20.3512562Ha 1.17E-06 4.5m 14 Ef -18978.533666Ha -20.3512564Ha 6.05E-07 4.5m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16074Ha -4.374eV Energy of Lowest Unoccupied Molecular Orbital: -0.11432Ha -3.111eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.932861 19.423814 17.796145 0.010382 0.002368 0.001927 df S 12.888868 19.534615 21.144042 -0.000861 0.008472 -0.006664 df Au 16.421315 20.393889 8.683082 0.004499 -0.008535 -0.001339 df S 14.229443 22.345104 5.247105 -0.005777 -0.006572 0.007126 df Au 18.000860 24.501134 13.256015 -0.001115 0.007036 0.000014 df Au 22.211931 26.900457 15.505486 0.001577 -0.006045 -0.002309 df Au 13.249634 25.461187 11.007329 0.000488 -0.005786 0.002431 df Au 14.477507 15.301492 13.190954 -0.005438 -0.004131 0.000581 df Au 10.251599 17.771463 15.336499 0.004524 0.004855 -0.001513 df Au 16.089609 10.675339 10.988985 0.005745 0.003436 0.002111 df Au 23.308867 22.471457 13.306532 0.001734 0.000841 -0.000581 df Au 26.866457 20.358010 16.399445 0.002264 0.003346 -0.002761 df Au 21.988746 26.405350 10.232026 0.003804 0.001340 0.003591 df Au 27.459067 20.545071 11.154891 -0.005637 0.003531 0.002475 df Au 13.586190 20.907558 13.193191 -0.002219 0.000504 -0.000360 df S 7.180337 14.852144 16.898553 0.007344 -0.000554 0.001312 df S 31.316290 18.744534 9.631625 -0.007062 -0.002894 -0.002710 df Au 24.234790 16.833719 13.296152 0.006249 -0.003096 0.000358 df Au 20.811150 21.071754 17.837492 -0.003793 -0.009570 0.001547 df S 22.284079 23.624227 21.256179 0.007444 -0.004204 -0.007190 df Au 21.613731 20.340253 8.712745 -0.010608 -0.000553 0.000585 df S 24.475030 21.251814 5.240442 0.002884 0.004659 0.002907 df Au 24.168228 11.948445 15.439632 -0.006282 0.002654 -0.002122 df S 21.214385 29.033158 6.627554 -0.003805 0.000710 0.006081 df S 21.189562 31.006194 17.091457 -0.003824 -0.005407 0.001970 df Au 19.799811 13.266970 13.240119 -0.000347 -0.001798 -0.000591 df S 28.138292 10.804274 17.279915 -0.002690 0.005939 0.001549 df Au 23.872896 12.449821 10.169773 -0.001120 -0.004668 0.001917 df S 26.680769 11.974295 6.646470 0.003055 0.002388 0.006444 df S 29.221965 19.049389 20.027174 0.000493 -0.002893 -0.007223 df Au 16.122374 11.216350 16.246529 0.001995 -0.004106 -0.002424 df S 13.715735 9.801291 19.806443 -0.002090 0.001892 -0.006572 df S 12.624161 8.240962 9.416628 0.000574 0.007141 -0.002467 df S 12.944608 29.673578 9.414639 0.005819 -0.004673 -0.002174 df Au 19.809111 16.035693 17.825562 -0.006463 0.007618 0.000916 df S 21.200603 13.330391 21.176203 -0.007730 -0.004491 -0.007069 df Au 18.959828 15.934125 8.683091 0.003317 0.010509 -0.001196 df S 18.398063 13.024325 5.269708 0.008207 -0.001942 0.007136 df Au 13.619198 25.060792 16.271889 -0.003629 -0.000260 -0.002887 df Au 10.873596 17.810850 10.064514 -0.003542 0.003027 0.001830 df S 9.097911 15.683946 6.484214 -0.000065 -0.003744 0.005693 df S 13.534178 27.812052 19.866104 0.002943 0.001540 -0.006310 df Au 10.235286 12.127241 18.487175 -0.001843 -0.002203 0.000658 df Au 10.526795 11.810371 7.960044 -0.002241 -0.001185 0.001320 df Au 17.275660 29.722894 18.605795 -0.001206 0.002371 0.000361 df Au 17.058754 29.663915 7.887575 0.000216 0.002950 -0.000170 df Au 28.909202 14.819873 18.877422 0.002890 -0.000714 0.001595 df Au 29.295238 15.150262 8.141409 0.002200 -0.001459 0.000695 df Au 20.195774 9.412173 7.022459 0.003118 -0.000627 -0.003137 df S 21.926772 5.806107 8.868706 -0.011339 0.001640 0.002245 df Au 21.013228 5.544510 13.147360 0.000768 -0.004261 0.000138 df Au 20.609289 9.371547 19.358018 -0.001324 -0.002615 0.004336 df S 20.118223 5.439608 17.436823 0.009653 0.005423 -0.002882 df Au 26.611626 24.594688 7.150278 -0.001699 0.003693 -0.004973 df S 28.795689 27.907899 9.078557 0.006760 -0.011402 0.003343 df Au 29.200645 27.499176 13.417205 0.000614 0.002130 0.000090 df Au 26.003446 25.232317 19.563343 0.002967 -0.001951 0.003498 df S 29.643061 26.901739 17.732307 -0.010179 0.008208 -0.002240 df Au 10.187131 22.604250 6.952773 -0.002297 -0.003385 -0.004197 df S 6.190333 22.936807 8.777693 0.007360 0.010284 0.003313 df Au 6.324131 23.719502 13.083561 -0.002976 0.001172 0.000012 df Au 9.755911 22.006053 19.297404 -0.000700 0.003164 0.004400 df S 6.595518 24.423686 17.398532 -0.001145 -0.011800 -0.003140 df Au 18.908861 18.881334 13.252280 -0.000229 0.000010 -0.000270 df C 5.653496 16.031078 6.617821 0.000263 0.001612 -0.002581 df C 13.640564 6.309697 6.720666 -0.000226 -0.002386 0.000757 df C 5.377588 16.292737 19.489937 -0.002616 0.000245 -0.001238 df C 13.207938 6.388308 19.442206 0.001692 -0.000651 0.002013 df C 3.554145 24.132371 19.015231 0.000969 0.004854 0.001035 df C 4.087125 25.072240 7.052258 -0.002076 -0.004063 -0.001105 df C 14.403751 20.054101 2.650364 0.003305 0.002567 -0.002721 df C 14.492603 21.202288 23.732307 0.000995 -0.003980 0.002555 df C 10.796867 29.914154 19.524119 -0.001152 -0.001086 0.002216 df C 23.288350 31.845005 19.720871 0.001003 0.001683 -0.001136 df C 23.145646 31.891050 6.988944 0.001965 -0.000718 -0.002336 df C 10.670429 29.822919 6.799781 -0.001925 0.001654 0.001481 df C 22.341875 22.517664 2.791556 -0.000872 -0.003110 -0.001911 df C 31.754132 28.768536 7.512817 -0.002315 0.004566 -0.000973 df C 30.968617 29.633928 19.385859 0.004724 -0.003506 0.001056 df C 22.847009 21.394192 23.852881 -0.003865 0.001599 0.002845 df C 32.444341 20.282229 19.683142 -0.000275 0.001686 0.002381 df C 27.733358 8.482017 19.825818 0.001670 -0.002332 -0.001551 df C 28.107038 8.819970 6.781730 -0.001565 -0.000910 -0.002425 df C 32.536952 20.574478 6.948802 0.002019 0.000652 0.000975 df C 20.350405 14.302319 2.701196 -0.004260 0.001377 -0.002630 df C 21.119224 2.941838 7.110159 0.004207 0.000513 -0.001463 df C 21.903560 3.007347 19.119147 -0.003742 -0.000613 0.001480 df C 18.985030 13.888260 23.788116 0.003810 0.003103 0.002409 df H 4.802462 14.541421 5.454424 -0.000033 -0.000070 0.000231 df H 5.211630 17.899078 5.834371 -0.000238 0.000057 -0.000402 df H 4.956011 15.912674 8.562771 -0.000093 0.000625 0.000125 df H 12.009752 5.228167 6.034188 0.000358 -0.000108 -0.000071 df H 15.094975 5.021610 7.442020 0.000019 0.000170 0.000520 df H 14.419808 7.481028 5.201347 -0.000555 0.000285 -0.000138 df H 6.617241 16.855713 21.050216 0.000189 -0.000499 0.000137 df H 3.962573 14.926037 20.147687 -0.000027 0.000387 0.000207 df H 4.444289 17.964724 18.698895 0.000298 -0.000039 -0.000295 df H 15.079401 5.518179 19.233843 0.000345 0.000511 -0.000085 df H 12.046929 5.968282 17.780455 -0.000463 -0.000258 0.000268 df H 12.274552 5.698684 21.161352 0.000149 -0.000388 -0.000004 df H 3.952540 23.905004 21.034047 0.000368 -0.000428 -0.000237 df H 2.448651 22.520268 18.330833 -0.000267 0.000290 -0.000050 df H 2.513398 25.896205 18.698083 0.000243 0.000017 0.000514 df H 2.148678 24.405230 7.360298 -0.000064 -0.000461 -0.000368 df H 4.571456 24.924177 5.044018 0.000444 0.000170 0.000093 df H 4.268157 27.039146 7.675255 -0.000672 -0.000050 -0.000015 df H 13.274871 18.362631 3.049773 -0.000382 0.000319 -0.000358 df H 16.401122 19.542076 2.445074 -0.000041 0.000030 0.000561 df H 13.727355 20.986085 0.925986 0.000382 0.000036 0.000020 df H 15.689813 22.737728 23.024292 0.000618 -0.000403 -0.000101 df H 15.642534 19.782417 24.712896 -0.000568 0.000119 0.000613 df H 13.056868 21.959643 25.019008 -0.000101 0.000143 -0.000485 df H 10.648890 31.050310 21.252055 -0.000483 -0.000087 -0.000058 df H 9.129159 28.698764 19.308923 0.000178 -0.000635 -0.000107 df H 10.990180 31.148077 17.872509 0.000039 0.000456 0.000316 df H 22.779432 33.742608 20.386196 0.000374 0.000104 0.000178 df H 25.213014 31.849743 18.952076 -0.000117 -0.000217 -0.000403 df H 23.153215 30.474825 21.268111 -0.000282 0.000089 0.000163 df H 22.555733 32.998122 8.635880 -0.000319 0.000334 -0.000256 df H 22.943278 33.018304 5.260199 0.000340 0.000140 0.000128 df H 25.107933 31.261809 7.224384 -0.000272 -0.000594 0.000121 df H 8.846304 29.212031 7.570134 0.000155 -0.000120 0.000375 df H 11.231709 28.577194 5.243211 0.000381 0.000136 -0.000218 df H 10.555383 31.788078 6.146409 -0.000189 -0.000000 -0.000144 df H 21.967035 20.957427 1.478373 0.000069 0.000122 0.000160 df H 23.309579 24.063939 1.813602 0.000642 0.000303 0.001630 df H 20.569666 23.210049 3.608108 -0.000595 -0.000375 -0.000828 df H 31.507910 28.411765 5.487924 -0.000099 -0.000466 0.000119 df H 33.362866 27.677172 8.227618 0.000072 0.000567 0.000171 df H 32.060689 30.790750 7.844359 -0.000386 0.000101 -0.000460 df H 30.146945 31.419081 18.730362 0.000405 0.000205 -0.000275 df H 33.013236 29.628082 19.049718 -0.000046 -0.000077 0.000417 df H 30.579832 29.385169 21.404272 -0.000579 0.000090 -0.000165 df H 21.147964 20.214706 23.983838 -0.000190 0.000060 -0.000545 df H 23.096575 22.487293 25.597527 -0.000481 -0.000212 0.000161 df H 24.510063 20.210081 23.494153 0.000600 0.000290 0.000271 df H 32.277574 22.331707 19.409591 -0.000619 0.000026 -0.000196 df H 33.412088 19.425853 18.065420 0.000518 -0.000385 0.000376 df H 33.475466 19.870270 21.434566 0.000129 0.000438 -0.000102 df H 27.664883 6.615797 18.924261 0.000049 -0.000242 0.000326 df H 25.975711 8.823299 20.871501 -0.000453 -0.000057 -0.000381 df H 29.367851 8.590201 21.096798 -0.000200 0.000204 0.000144 df H 28.513294 8.257458 8.731139 -0.000543 -0.000237 -0.000131 df H 29.848003 8.848259 5.657897 0.000117 0.000004 0.000102 df H 26.734605 7.506757 5.953070 0.000054 -0.000214 -0.000368 df H 32.926152 22.481269 7.662749 -0.000052 -0.000013 0.000538 df H 31.157561 20.668274 5.407365 0.000029 -0.000353 -0.000081 df H 34.291580 19.684652 6.291378 -0.000082 0.000245 -0.000293 df H 22.372765 14.114975 3.115814 0.000307 -0.000415 -0.000312 df H 19.851865 16.304977 2.520524 -0.000129 -0.000043 0.000589 df H 19.868181 13.286004 0.959682 -0.000055 0.000512 -0.000197 df H 19.108178 2.845508 6.622443 -0.000039 -0.000183 -0.000624 df H 21.641940 1.318955 8.287379 -0.000242 0.000333 0.000495 df H 22.269090 2.952839 5.385301 0.000611 -0.000173 0.000169 df H 23.852690 3.591012 19.503542 -0.000180 -0.000034 0.000653 df H 21.891361 1.300283 17.944884 0.000075 0.000371 -0.000631 df H 20.905021 2.647026 20.899849 -0.000505 -0.000487 -0.000006 df H 19.640754 15.603102 24.751759 0.000221 -0.000248 0.000469 df H 19.074489 12.272724 25.084300 -0.000019 -0.000444 -0.000152 df H 17.044141 14.140098 23.104820 -0.000470 0.000640 0.000013 df binding energy -20.7266593Ha -564.00133eV -13006.435kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.9002412Ha Electrostatic = -4.1063794Ha Exchange-correlation = 7.3494418Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3754028Ha ===================== Total DFT-D energy = -18978.9090693Ha Total Energy Binding E Time Iter Ef -18978.909069Ha -20.7266593Ha 4.6m 16 Df binding energy extrapolated to T=0K -20.7266593 Ha -564.00133 eV Evaluating last optimization step: Predicted energy change = -0.022741 Ha Actual energy change = -0.027825 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.431307 10.278639 9.417315 2 S 6.820495 10.337273 11.188945 3 Au 8.689786 10.791981 4.594889 4 S 7.529897 11.824520 2.776648 5 Au 9.525645 12.965442 7.014781 6 Au 11.754048 14.235109 8.205150 7 Au 7.011405 13.473480 5.824828 8 Au 7.661167 8.097201 6.980352 9 Au 5.424912 9.404253 8.115726 10 Au 8.514254 5.649146 5.815120 11 Au 12.334521 11.891383 7.041514 12 Au 14.217117 10.772995 8.678213 13 Au 11.635943 13.973109 5.414555 14 Au 14.530713 10.871983 5.902914 15 Au 7.189502 11.063803 6.981536 16 S 3.799671 7.859416 8.942329 17 S 16.571867 9.919180 5.096836 18 Au 12.824499 8.908021 7.036021 19 Au 11.012786 11.150692 9.439194 20 S 11.792227 12.501402 11.248285 21 Au 11.437494 10.763598 4.610586 22 S 12.951628 11.245976 2.773122 23 Au 12.789276 6.322845 8.170302 24 S 11.226169 15.363686 3.507151 25 S 11.213033 16.407771 9.044409 26 Au 10.477609 7.020578 7.006369 27 S 14.890143 5.717376 9.144137 28 Au 12.632993 6.588161 5.381612 29 S 14.118855 6.336524 3.517161 30 S 15.463598 10.080503 10.597924 31 Au 8.531593 5.935437 8.597293 32 S 7.258054 5.186620 10.481118 33 S 6.680418 4.360929 4.983065 34 S 6.849992 15.702581 4.982012 35 Au 10.482530 8.485723 9.432881 36 S 11.218876 7.054139 11.205964 37 Au 10.033109 8.431976 4.594894 38 S 9.735836 6.892176 2.788609 39 Au 7.206969 13.261600 8.610713 40 Au 5.754059 9.425096 5.325912 41 S 4.814407 8.299587 3.431298 42 S 7.161978 14.717504 10.512690 43 Au 5.416280 6.417460 9.782992 44 Au 5.570540 6.249779 4.212274 45 Au 9.141886 15.728678 9.845763 46 Au 9.027104 15.697468 4.173925 47 Au 15.298091 7.842339 9.989501 48 Au 15.502372 8.017173 4.308248 49 Au 10.687143 4.980707 3.716125 50 S 11.603148 3.072460 4.693117 51 Au 11.119722 2.934029 6.957283 52 Au 10.905966 4.959209 10.243822 53 S 10.646105 2.878516 9.227169 54 Au 14.082266 13.014948 3.783764 55 S 15.238023 14.768224 4.804165 56 Au 15.452316 14.551937 7.100079 57 Au 13.760431 13.352367 10.352475 58 S 15.686432 14.235787 9.383533 59 Au 5.390798 11.961654 3.679249 60 S 3.275783 12.137636 4.644955 61 Au 3.346586 12.551820 6.923522 62 Au 5.162606 11.645102 10.211746 63 S 3.490198 12.924458 9.206907 64 Au 10.006138 9.991571 7.012804 65 C 2.991701 8.483281 3.502000 66 C 7.218276 3.338948 3.556423 67 C 2.845697 8.621745 10.313630 68 C 6.989340 3.380547 10.288372 69 C 1.880773 12.770301 10.062427 70 C 2.162813 13.267658 3.731894 71 C 7.622137 10.612173 1.402512 72 C 7.669155 11.219768 12.558596 73 C 5.713456 15.829889 10.331719 74 C 12.323664 16.851651 10.435836 75 C 12.248148 16.876017 3.698390 76 C 5.646548 15.781609 3.598289 77 C 11.822811 11.915835 1.477228 78 C 16.803563 15.223654 3.975612 79 C 16.387887 15.681599 10.258555 80 C 12.090117 11.321319 12.622401 81 C 17.168806 10.732894 10.415870 82 C 14.675861 4.488490 10.491371 83 C 14.873604 4.667327 3.588737 84 C 17.217813 10.887545 3.677148 85 C 10.768970 7.568461 1.429411 86 C 11.175812 1.556754 3.762534 87 C 11.590865 1.591420 10.117417 88 C 10.046445 7.349351 12.588129 89 H 2.541354 7.694989 2.886357 90 H 2.757876 9.471784 3.087416 91 H 2.622608 8.420625 4.531223 92 H 6.355287 2.766627 3.193155 93 H 7.987917 2.657322 3.938147 94 H 7.630634 3.958789 2.752435 95 H 3.501693 8.919659 11.139295 96 H 2.096903 7.898519 10.661697 97 H 2.351816 9.506522 9.895029 98 H 7.979675 2.920095 10.178111 99 H 6.374960 3.158279 9.409012 100 H 6.495413 3.015614 11.198105 101 H 2.091594 12.649983 11.130738 102 H 1.295770 11.917213 9.700259 103 H 1.330033 13.703681 9.894599 104 H 1.137032 12.914691 3.894902 105 H 2.419110 13.189306 2.669179 106 H 2.258611 14.308500 4.061570 107 H 7.024759 9.717086 1.613871 108 H 8.679100 10.341221 1.293878 109 H 7.264204 11.105358 0.490011 110 H 8.302692 12.032287 12.183931 111 H 8.277672 10.468404 13.077501 112 H 6.909397 11.620542 13.239489 113 H 5.635150 16.431117 11.246103 114 H 4.830943 15.186732 10.217842 115 H 5.815753 16.482852 9.457724 116 H 12.054356 17.855819 10.787910 117 H 13.342153 16.854158 10.029007 118 H 12.252154 16.126583 11.254600 119 H 11.935980 17.461854 4.569911 120 H 12.141060 17.472534 2.783577 121 H 13.286546 16.543037 3.822979 122 H 4.681263 15.458341 4.005942 123 H 5.943564 15.122400 2.774588 124 H 5.585668 16.821526 3.252540 125 H 11.624455 11.090193 0.782321 126 H 12.334898 12.734088 0.959717 127 H 10.884999 12.282229 1.909328 128 H 16.673268 15.034858 2.904084 129 H 17.654868 14.646129 4.353868 130 H 16.965786 16.293763 4.151056 131 H 15.953076 16.626262 9.911681 132 H 17.469852 15.678506 10.080676 133 H 16.182150 15.549962 11.326653 134 H 11.191020 10.697162 12.691701 135 H 12.222181 11.899763 13.545628 136 H 12.970167 10.694715 12.432570 137 H 17.080557 11.817430 10.271113 138 H 17.680915 10.279719 9.559809 139 H 17.714454 10.514894 11.342684 140 H 14.639626 3.500929 10.014288 141 H 13.745754 4.669089 11.044723 142 H 15.540798 4.545739 11.163945 143 H 15.088585 4.369659 4.620320 144 H 15.794883 4.682297 2.994030 145 H 14.147344 3.972405 3.150229 146 H 17.423769 11.896575 4.054952 147 H 16.487871 10.937180 2.861455 148 H 18.146323 10.416669 3.329254 149 H 11.839157 7.469323 1.648818 150 H 10.505155 8.628222 1.333804 151 H 10.513788 7.030651 0.507842 152 H 10.111612 1.505778 3.504446 153 H 11.452421 0.697961 4.385492 154 H 11.784295 1.562575 2.849778 155 H 12.622300 1.900282 10.320830 156 H 11.584409 0.688080 9.496023 157 H 11.062461 1.400746 11.059724 158 H 10.393439 8.256806 13.098067 159 H 10.093785 6.494446 13.274040 160 H 9.019371 7.482618 12.226544 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.018040 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.226767 Norm of Displacement of Cartesian Coordinates: 0.510875 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 10 -18978.9090693 -0.0278252 0.012459 0.081425 Step 10 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.278252E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.124586E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.814250E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.541678Ha -20.3592683Ha 1.43E-02 4.7m 1 Ef -18978.537022Ha -20.3546119Ha 1.12E-02 4.8m 2 Ef -18978.544565Ha -20.3621547Ha 2.32E-03 4.8m 3 Ef -18978.543950Ha -20.3615402Ha 1.11E-03 4.8m 4 Ef -18978.543853Ha -20.3614432Ha 7.26E-04 4.8m 5 Ef -18978.543820Ha -20.3614098Ha 4.30E-04 4.8m 6 Ef -18978.543831Ha -20.3614208Ha 8.69E-05 4.9m 7 Ef -18978.543844Ha -20.3614342Ha 3.85E-05 4.9m 8 Ef -18978.543847Ha -20.3614369Ha 1.83E-05 4.9m 9 Ef -18978.543848Ha -20.3614384Ha 1.09E-05 4.9m 10 Ef -18978.543849Ha -20.3614394Ha 6.46E-06 4.9m 11 Ef -18978.543851Ha -20.3614408Ha 2.45E-06 4.9m 12 Ef -18978.543851Ha -20.3614413Ha 1.14E-06 5.0m 13 Ef -18978.543852Ha -20.3614415Ha 6.39E-07 5.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16109Ha -4.383eV Energy of Lowest Unoccupied Molecular Orbital: -0.11419Ha -3.107eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.925723 19.417868 17.798900 0.009597 0.002751 0.001974 df S 12.884351 19.526725 21.155543 -0.000823 0.007553 -0.006240 df Au 16.418987 20.403936 8.682169 0.003898 -0.008353 -0.001239 df S 14.224990 22.359953 5.237535 -0.005414 -0.005731 0.006568 df Au 17.999899 24.504602 13.257442 -0.001110 0.006890 0.000010 df Au 22.213299 26.908211 15.508015 0.001767 -0.006112 -0.001904 df Au 13.245264 25.466990 11.007380 0.000332 -0.005944 0.002023 df Au 14.475562 15.300125 13.191268 -0.005326 -0.004040 0.000559 df Au 10.244537 17.770461 15.338018 0.004468 0.005039 -0.001159 df Au 16.088221 10.669753 10.987457 0.005984 0.003388 0.001727 df Au 23.309793 22.474274 13.307947 0.001489 0.000676 -0.000546 df Au 26.871408 20.360057 16.408577 0.002613 0.003645 -0.002369 df Au 21.990786 26.411846 10.225778 0.004094 0.001549 0.003186 df Au 27.465180 20.548142 11.155257 -0.005666 0.003739 0.002092 df Au 13.584028 20.908841 13.194379 -0.001971 0.000372 -0.000434 df S 7.167780 14.849627 16.909287 0.006347 -0.000626 0.000882 df S 31.329800 18.747441 9.624648 -0.006028 -0.002546 -0.002055 df Au 24.236824 16.834414 13.296980 0.006113 -0.003097 0.000348 df Au 20.810235 21.080871 17.840838 -0.003061 -0.009196 0.001415 df S 22.284672 23.632698 21.271529 0.006928 -0.003422 -0.006624 df Au 21.619048 20.339677 8.712091 -0.009665 0.000134 0.000181 df S 24.463397 21.256357 5.234157 0.002615 0.003787 0.003017 df Au 24.172088 11.944970 15.440388 -0.006196 0.002533 -0.001772 df S 21.223287 29.033903 6.607098 -0.003139 0.000457 0.005142 df S 21.191831 31.019596 17.101133 -0.003342 -0.004449 0.001540 df Au 19.800240 13.265929 13.240772 -0.000295 -0.001543 -0.000542 df S 28.138809 10.795204 17.292564 -0.002491 0.004899 0.001098 df Au 23.876477 12.447476 10.163567 -0.001010 -0.005135 0.001465 df S 26.670275 11.973161 6.623827 0.002167 0.001789 0.005529 df S 29.221581 19.057681 20.051406 0.000342 -0.002091 -0.006151 df Au 16.119302 11.210926 16.253481 0.002080 -0.004445 -0.002086 df S 13.719183 9.795184 19.827706 -0.001510 0.001603 -0.005673 df S 12.620591 8.230046 9.404138 0.000410 0.006005 -0.001856 df S 12.937363 29.684165 9.405377 0.005053 -0.003948 -0.001741 df Au 19.816681 16.032053 17.828100 -0.006500 0.006688 0.000896 df S 21.209041 13.327333 21.186403 -0.006832 -0.004117 -0.006588 df Au 18.953414 15.928365 8.680545 0.003705 0.009695 -0.001035 df S 18.390981 13.015380 5.256576 0.007176 -0.002231 0.006504 df Au 13.614583 25.066450 16.280462 -0.004003 -0.000144 -0.002501 df Au 10.868914 17.810895 10.058484 -0.004027 0.003201 0.001258 df S 9.102706 15.697972 6.461332 -0.000117 -0.002663 0.004864 df S 13.525106 27.812382 19.888323 0.002383 0.001179 -0.005366 df Au 10.244209 12.136049 18.495021 -0.001871 -0.002221 0.000620 df Au 10.541664 11.817938 7.940602 -0.002341 -0.001418 0.001192 df Au 17.277356 29.712803 18.615352 -0.001176 0.002421 0.000362 df Au 17.060397 29.651414 7.879746 0.000219 0.002957 -0.000171 df Au 28.896132 14.825457 18.883684 0.003036 -0.000665 0.001577 df Au 29.283851 15.160731 8.125525 0.002449 -0.001390 0.000553 df Au 20.199182 9.417784 7.044074 0.002888 -0.000594 -0.002917 df S 21.978105 5.819838 8.876020 -0.010008 0.001640 0.002050 df Au 21.008841 5.553765 13.147680 0.000853 -0.004514 0.000095 df Au 20.608173 9.374965 19.338183 -0.000934 -0.002769 0.004200 df S 20.062945 5.435454 17.431881 0.008252 0.005049 -0.002568 df Au 26.610328 24.596319 7.152749 -0.001324 0.003558 -0.005253 df S 28.765620 27.939332 9.076487 0.006076 -0.010576 0.003486 df Au 29.201802 27.482530 13.410619 0.000944 0.002351 0.000107 df Au 26.002470 25.222060 19.543425 0.002644 -0.001726 0.003512 df S 29.672029 26.854251 17.721870 -0.009292 0.007438 -0.002270 df Au 10.190107 22.599118 6.980237 -0.002101 -0.003061 -0.004033 df S 6.173397 22.877612 8.788310 0.006596 0.009258 0.003280 df Au 6.329041 23.709573 13.088592 -0.003291 0.001105 0.000010 df Au 9.758776 22.003510 19.284229 -0.001106 0.002729 0.004392 df S 6.620450 24.472415 17.396846 -0.000782 -0.010094 -0.003053 df Au 18.908388 18.882123 13.253203 -0.000245 0.000035 -0.000240 df C 5.655371 16.011828 6.624913 -0.000000 0.001646 -0.002357 df C 13.650618 6.327306 6.690894 -0.000403 -0.002387 0.000503 df C 5.393698 16.295696 19.519589 -0.002771 0.000052 -0.000917 df C 13.182884 6.387938 19.434508 0.001452 -0.000874 0.002097 df C 3.580939 24.124159 19.009624 0.000828 0.004269 0.000818 df C 4.116388 25.060538 7.063729 -0.001964 -0.003747 -0.001042 df C 14.370631 20.021280 2.678626 0.003060 0.002281 -0.002791 df C 14.492608 21.247480 23.708375 0.001268 -0.003654 0.002491 df C 10.806898 29.937233 19.516360 -0.001303 -0.000882 0.002361 df C 23.281059 31.831836 19.748794 0.000906 0.001995 -0.000760 df C 23.131381 31.905941 6.998095 0.001986 -0.000411 -0.002346 df C 10.682122 29.805664 6.770195 -0.002058 0.001964 0.001216 df C 22.317565 22.561931 2.813763 -0.001315 -0.002408 -0.001831 df C 31.744339 28.750854 7.518902 -0.001928 0.004389 -0.000940 df C 30.941221 29.618930 19.369426 0.004515 -0.003198 0.000879 df C 22.890732 21.364875 23.828509 -0.003246 0.001220 0.003000 df C 32.451964 20.264868 19.674187 0.000052 0.001566 0.002250 df C 27.717182 8.499823 19.860782 0.001521 -0.002354 -0.001385 df C 28.127378 8.833464 6.789855 -0.001515 -0.001117 -0.002273 df C 32.522239 20.573572 6.924136 0.002190 0.000495 0.000554 df C 20.398298 14.287797 2.724486 -0.003503 0.001221 -0.002901 df C 21.114468 2.966529 7.122588 0.003365 0.000626 -0.001608 df C 21.898416 3.030728 19.104497 -0.003177 -0.000284 0.001552 df C 18.940771 13.859490 23.760524 0.003284 0.003203 0.002396 df H 4.809755 14.520787 5.459316 -0.000027 -0.000085 0.000256 df H 5.187340 17.880181 5.858087 -0.000211 0.000096 -0.000428 df H 4.977335 15.872003 8.575049 0.000024 0.000527 0.000132 df H 12.024667 5.250712 5.985753 0.000353 -0.000117 -0.000080 df H 15.105889 5.035284 7.403212 0.000136 0.000308 0.000473 df H 14.437243 7.516016 5.189031 -0.000420 0.000241 -0.000146 df H 6.651351 16.861332 21.064421 0.000193 -0.000293 0.000109 df H 3.983489 14.932146 20.193654 -0.000014 0.000364 0.000178 df H 4.457121 17.969755 18.736850 0.000459 0.000073 -0.000275 df H 15.046706 5.503624 19.219007 0.000337 0.000509 -0.000186 df H 12.021650 5.995006 17.766499 -0.000345 -0.000231 0.000158 df H 12.240893 5.691633 21.145952 0.000182 -0.000358 0.000007 df H 3.980048 23.894324 21.028148 0.000391 -0.000426 -0.000216 df H 2.501962 22.498214 18.316710 -0.000334 0.000220 0.000012 df H 2.513786 25.873893 18.699729 0.000404 0.000116 0.000573 df H 2.164758 24.426370 7.357645 0.000104 -0.000532 -0.000448 df H 4.608194 24.914465 5.057110 0.000471 0.000117 0.000110 df H 4.330553 27.019850 7.699083 -0.000640 -0.000031 -0.000023 df H 13.247389 18.337392 3.123069 -0.000396 0.000200 -0.000349 df H 16.365885 19.503978 2.463738 -0.000049 -0.000003 0.000643 df H 13.676643 20.919591 0.943368 0.000418 0.000030 -0.000024 df H 15.673679 22.780152 22.968738 0.000464 -0.000345 0.000004 df H 15.657995 19.851198 24.704652 -0.000548 0.000086 0.000580 df H 13.059503 22.017267 24.990867 -0.000115 0.000197 -0.000500 df H 10.657405 31.084615 21.236605 -0.000462 -0.000109 -0.000100 df H 9.130617 28.735514 19.293817 0.000220 -0.000640 -0.000212 df H 11.024163 31.158340 17.858262 -0.000025 0.000412 0.000167 df H 22.772080 33.723195 20.430095 0.000387 0.000016 0.000092 df H 25.209566 31.838129 18.989541 -0.000104 -0.000382 -0.000396 df H 23.137522 30.444808 21.280020 -0.000164 -0.000031 0.000098 df H 22.524985 32.994891 8.650947 -0.000241 0.000303 -0.000228 df H 22.928562 33.044114 5.276828 0.000333 0.000100 0.000188 df H 25.097218 31.290377 7.240598 -0.000287 -0.000609 0.000229 df H 8.854377 29.194217 7.531330 0.000210 -0.000294 0.000339 df H 11.258234 28.544985 5.231371 0.000327 -0.000003 -0.000193 df H 10.566939 31.763985 6.097801 -0.000119 -0.000051 -0.000125 df H 21.921870 21.015643 1.489714 0.000163 0.000127 0.000086 df H 23.291059 24.107169 1.840307 0.000731 0.000139 0.001528 df H 20.557119 23.258573 3.651098 -0.000564 -0.000459 -0.000767 df H 31.499274 28.394452 5.493740 -0.000132 -0.000496 0.000124 df H 33.332825 27.634838 8.240551 0.000034 0.000477 0.000159 df H 32.081404 30.768913 7.847150 -0.000491 0.000133 -0.000496 df H 30.092401 31.386163 18.701154 0.000324 0.000139 -0.000146 df H 32.987761 29.645569 19.045212 -0.000013 -0.000094 0.000482 df H 30.545532 29.373487 21.387009 -0.000627 0.000082 -0.000161 df H 21.194678 20.181800 23.967898 -0.000157 0.000043 -0.000620 df H 23.168450 22.431393 25.585186 -0.000521 -0.000205 0.000088 df H 24.546414 20.185943 23.424154 0.000298 0.000290 0.000241 df H 32.299193 22.314598 19.395405 -0.000612 0.000006 -0.000311 df H 33.393439 19.396658 18.047446 0.000387 -0.000363 0.000362 df H 33.497644 19.848187 21.415828 0.000098 0.000498 -0.000064 df H 27.644556 6.625351 18.977224 0.000034 -0.000169 0.000311 df H 25.959118 8.857792 20.899829 -0.000435 -0.000033 -0.000340 df H 29.349285 8.614779 21.134370 -0.000208 0.000230 0.000157 df H 28.541299 8.297428 8.745141 -0.000490 -0.000153 -0.000109 df H 29.867636 8.868448 5.665165 0.000131 0.000031 0.000131 df H 26.768910 7.496816 5.976560 0.000089 -0.000183 -0.000330 df H 32.912741 22.483672 7.628092 -0.000238 0.000020 0.000484 df H 31.125571 20.662881 5.398295 -0.000025 -0.000213 0.000018 df H 34.271487 19.685116 6.251434 -0.000107 0.000232 -0.000240 df H 22.410755 14.098269 3.182246 0.000147 -0.000244 -0.000264 df H 19.908030 16.291622 2.532597 -0.000105 -0.000016 0.000675 df H 19.949606 13.270435 0.974721 -0.000143 0.000523 -0.000103 df H 19.098116 2.899032 6.655610 0.000125 -0.000211 -0.000583 df H 21.627092 1.335251 8.293006 -0.000164 0.000303 0.000512 df H 22.248643 2.963278 5.387361 0.000720 -0.000200 0.000238 df H 23.842985 3.641708 19.465556 -0.000199 -0.000103 0.000620 df H 21.896591 1.318612 17.937426 0.000055 0.000354 -0.000623 df H 20.922124 2.663814 20.895931 -0.000546 -0.000514 -0.000077 df H 19.565925 15.573911 24.744954 0.000239 -0.000253 0.000483 df H 19.015252 12.238103 25.050130 -0.000081 -0.000461 -0.000205 df H 17.012195 14.100054 23.041119 -0.000396 0.000505 0.000018 df binding energy -20.7363450Ha -564.26490eV -13012.513kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -28.9220397Ha Electrostatic = -4.0819260Ha Exchange-correlation = 7.3366018Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3749034Ha ===================== Total DFT-D energy = -18978.9187550Ha Total Energy Binding E Time Iter Ef -18978.918755Ha -20.7363450Ha 5.1m 15 Df binding energy extrapolated to T=0K -20.7363450 Ha -564.26490 eV Evaluating last optimization step: Predicted energy change = -0.018040 Ha Actual energy change = -0.009686 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.427530 10.275493 9.418772 2 S 6.818105 10.333098 11.195031 3 Au 8.688554 10.797298 4.594406 4 S 7.527541 11.832377 2.771584 5 Au 9.525136 12.967277 7.015536 6 Au 11.754772 14.239212 8.206488 7 Au 7.009092 13.476551 5.824855 8 Au 7.660138 8.096477 6.980518 9 Au 5.421176 9.403723 8.116530 10 Au 8.513520 5.646190 5.814312 11 Au 12.335011 11.892874 7.042262 12 Au 14.219737 10.774078 8.683045 13 Au 11.637023 13.976547 5.411249 14 Au 14.533947 10.873609 5.903108 15 Au 7.188358 11.064482 6.982165 16 S 3.793026 7.858084 8.948010 17 S 16.579016 9.920718 5.093144 18 Au 12.825575 8.908388 7.036459 19 Au 11.012302 11.155517 9.440965 20 S 11.792541 12.505885 11.256408 21 Au 11.440308 10.763294 4.610240 22 S 12.945472 11.248380 2.769797 23 Au 12.791318 6.321006 8.170701 24 S 11.230880 15.364080 3.496326 25 S 11.214234 16.414864 9.049530 26 Au 10.477836 7.020027 7.006715 27 S 14.890417 5.712576 9.150831 28 Au 12.634888 6.586921 5.378328 29 S 14.113302 6.335924 3.505178 30 S 15.463395 10.084891 10.610747 31 Au 8.529967 5.932566 8.600972 32 S 7.259879 5.183388 10.492370 33 S 6.678529 4.355153 4.976456 34 S 6.846158 15.708184 4.977111 35 Au 10.486536 8.483797 9.434224 36 S 11.223341 7.052521 11.211362 37 Au 10.029715 8.428928 4.593546 38 S 9.732088 6.887443 2.781660 39 Au 7.204527 13.264594 8.615249 40 Au 5.751582 9.425120 5.322721 41 S 4.816945 8.307009 3.419190 42 S 7.157178 14.717679 10.524447 43 Au 5.421002 6.422121 9.787144 44 Au 5.578408 6.253783 4.201986 45 Au 9.142783 15.723338 9.850820 46 Au 9.027973 15.690852 4.169782 47 Au 15.291175 7.845294 9.992815 48 Au 15.496347 8.022714 4.299843 49 Au 10.688947 4.983676 3.727563 50 S 11.630312 3.079726 4.696987 51 Au 11.117400 2.938926 6.957453 52 Au 10.905375 4.961018 10.233326 53 S 10.616853 2.876318 9.224554 54 Au 14.081579 13.015812 3.785072 55 S 15.222111 14.784858 4.803070 56 Au 15.452928 14.543129 7.096594 57 Au 13.759914 13.346939 10.341935 58 S 15.701762 14.210657 9.378010 59 Au 5.392373 11.958938 3.693782 60 S 3.266821 12.106311 4.650573 61 Au 3.349184 12.546566 6.926185 62 Au 5.164122 11.643756 10.204774 63 S 3.503391 12.950244 9.206014 64 Au 10.005888 9.991989 7.013293 65 C 2.992694 8.473095 3.505753 66 C 7.223596 3.348266 3.540669 67 C 2.854222 8.623311 10.329322 68 C 6.976082 3.380351 10.284299 69 C 1.894951 12.765955 10.059460 70 C 2.178299 13.261466 3.737965 71 C 7.604611 10.594805 1.417468 72 C 7.669158 11.243682 12.545932 73 C 5.718764 15.842102 10.327613 74 C 12.319806 16.844682 10.450611 75 C 12.240600 16.883897 3.703232 76 C 5.652735 15.772478 3.582633 77 C 11.809947 11.939260 1.488980 78 C 16.798381 15.214297 3.978832 79 C 16.373389 15.673663 10.249859 80 C 12.113254 11.305805 12.609504 81 C 17.172840 10.723706 10.411131 82 C 14.667301 4.497913 10.509873 83 C 14.884367 4.674468 3.593037 84 C 17.210028 10.887066 3.664095 85 C 10.794314 7.560777 1.441736 86 C 11.173295 1.569820 3.769111 87 C 11.588143 1.603792 10.109664 88 C 10.023024 7.334126 12.573528 89 H 2.545213 7.684070 2.888946 90 H 2.745022 9.461784 3.099966 91 H 2.633892 8.399102 4.537721 92 H 6.363180 2.778557 3.167524 93 H 7.993692 2.664558 3.917611 94 H 7.639860 3.977305 2.745917 95 H 3.519743 8.922633 11.146812 96 H 2.107971 7.901751 10.686021 97 H 2.358607 9.509185 9.915114 98 H 7.962374 2.912392 10.170261 99 H 6.361583 3.172420 9.401626 100 H 6.477602 3.011883 11.189956 101 H 2.106151 12.644332 11.127616 102 H 1.323981 11.905542 9.692785 103 H 1.330238 13.691874 9.895470 104 H 1.145541 12.925878 3.893498 105 H 2.438551 13.184167 2.676107 106 H 2.291630 14.298289 4.074179 107 H 7.010217 9.703730 1.652657 108 H 8.660454 10.321061 1.303754 109 H 7.237368 11.070171 0.499209 110 H 8.294154 12.054738 12.154533 111 H 8.285854 10.504802 13.073139 112 H 6.910792 11.651036 13.224597 113 H 5.639656 16.449270 11.237928 114 H 4.831714 15.206179 10.209848 115 H 5.833736 16.488284 9.450185 116 H 12.050466 17.845546 10.811141 117 H 13.340328 16.848012 10.048832 118 H 12.243850 16.110698 11.260902 119 H 11.919709 17.460144 4.577884 120 H 12.133273 17.486192 2.792377 121 H 13.280876 16.558154 3.831559 122 H 4.685534 15.448914 3.985408 123 H 5.957601 15.105356 2.768322 124 H 5.591783 16.808777 3.226817 125 H 11.600554 11.120999 0.788322 126 H 12.325097 12.756964 0.973848 127 H 10.878359 12.307907 1.932078 128 H 16.668698 15.025697 2.907162 129 H 17.638972 14.623727 4.360712 130 H 16.976748 16.282207 4.152533 131 H 15.924213 16.608842 9.896224 132 H 17.456371 15.687759 10.078292 133 H 16.163999 15.543780 11.317518 134 H 11.215741 10.679749 12.683266 135 H 12.260216 11.870182 13.539097 136 H 12.989403 10.681941 12.395529 137 H 17.091997 11.808377 10.263606 138 H 17.671047 10.264269 9.550297 139 H 17.726190 10.503208 11.332768 140 H 14.628869 3.505985 10.042315 141 H 13.736974 4.687341 11.059713 142 H 15.530973 4.558745 11.183827 143 H 15.103405 4.390810 4.627729 144 H 15.805272 4.692981 2.997876 145 H 14.165497 3.967144 3.162659 146 H 17.416673 11.897847 4.036612 147 H 16.470943 10.934326 2.856655 148 H 18.135690 10.416915 3.308116 149 H 11.859261 7.460483 1.683972 150 H 10.534876 8.621155 1.340193 151 H 10.556877 7.022412 0.515800 152 H 10.106288 1.534101 3.521997 153 H 11.444564 0.706584 4.388470 154 H 11.773475 1.568099 2.850868 155 H 12.617164 1.927109 10.300729 156 H 11.587177 0.697780 9.492077 157 H 11.071511 1.409630 11.057650 158 H 10.353842 8.241359 13.094466 159 H 10.062438 6.476125 13.255958 160 H 9.002466 7.461427 12.192835 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.016761 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2573 primitive internals Geometry optimization: predicted energy change is -0.006711 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.188451 Norm of Displacement of Cartesian Coordinates: 0.572426 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 11 -18978.9187550 -0.0096857 0.013327 0.066865 Step 11 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.968572E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.133273E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.668645E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.549129Ha -20.3667190Ha 1.44E-02 5.3m 1 Ef -18978.544752Ha -20.3623418Ha 1.12E-02 5.3m 2 Ef -18978.552241Ha -20.3698305Ha 2.40E-03 5.3m 3 Ef -18978.551628Ha -20.3692183Ha 1.19E-03 5.3m 4 Ef -18978.551517Ha -20.3691074Ha 7.53E-04 5.3m 5 Ef -18978.551485Ha -20.3690746Ha 4.35E-04 5.4m 6 Ef -18978.551500Ha -20.3690901Ha 8.78E-05 5.4m 7 Ef -18978.551516Ha -20.3691055Ha 3.85E-05 5.4m 8 Ef -18978.551519Ha -20.3691086Ha 1.75E-05 5.4m 9 Ef -18978.551520Ha -20.3691100Ha 1.07E-05 5.4m 10 Ef -18978.551521Ha -20.3691112Ha 5.76E-06 5.5m 11 Ef -18978.551523Ha -20.3691125Ha 2.22E-06 5.5m 12 Ef -18978.551523Ha -20.3691131Ha 9.74E-07 5.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16127Ha -4.388eV Energy of Lowest Unoccupied Molecular Orbital: -0.11402Ha -3.103eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.922774 19.413437 17.801858 0.009296 0.003091 0.002269 df S 12.890180 19.522106 21.166857 -0.000884 0.007196 -0.005986 df Au 16.420200 20.412296 8.681872 0.003606 -0.008380 -0.001440 df S 14.229687 22.367264 5.232285 -0.005477 -0.005289 0.006389 df Au 17.999680 24.506933 13.259341 -0.001116 0.006792 0.000014 df Au 22.211282 26.911610 15.514953 0.001804 -0.005835 -0.001315 df Au 13.246535 25.469218 11.003523 0.000199 -0.005764 0.001431 df Au 14.475458 15.301276 13.191934 -0.005274 -0.003986 0.000549 df Au 10.243453 17.770361 15.342200 0.004239 0.004940 -0.000709 df Au 16.088465 10.671812 10.983215 0.005862 0.003189 0.001187 df Au 23.309007 22.476507 13.310662 0.001375 0.000598 -0.000503 df Au 26.869632 20.361199 16.418225 0.002942 0.003863 -0.001688 df Au 21.990606 26.413446 10.221949 0.004365 0.001802 0.002501 df Au 27.465812 20.550491 11.153872 -0.005432 0.003728 0.001521 df Au 13.584649 20.910201 13.195594 -0.001829 0.000306 -0.000521 df S 7.168064 14.852690 16.925016 0.006043 -0.000863 0.000874 df S 31.329340 18.751827 9.614899 -0.005645 -0.002638 -0.001839 df Au 24.237205 16.837475 13.299247 0.006027 -0.003089 0.000340 df Au 20.807144 21.087183 17.844354 -0.002628 -0.009049 0.001573 df S 22.279369 23.633160 21.281822 0.006890 -0.003094 -0.006509 df Au 21.621527 20.339205 8.712460 -0.009339 0.000483 -0.000125 df S 24.449855 21.261067 5.226352 0.002276 0.003809 0.003140 df Au 24.173249 11.948652 15.446576 -0.005978 0.002400 -0.001236 df S 21.229882 29.027158 6.594534 -0.003063 0.000353 0.004861 df S 21.190775 31.019704 17.117723 -0.003416 -0.004155 0.001447 df Au 19.800428 13.268775 13.242521 -0.000263 -0.001375 -0.000472 df S 28.132330 10.796933 17.313281 -0.002442 0.004625 0.000986 df Au 23.878180 12.452513 10.160689 -0.000848 -0.005412 0.000958 df S 26.661094 11.980181 6.610685 0.001932 0.001736 0.005188 df S 29.211585 19.064115 20.070085 0.000230 -0.001957 -0.005670 df Au 16.117285 11.213426 16.259947 0.002002 -0.004690 -0.001548 df S 13.724290 9.799608 19.842369 -0.001541 0.001602 -0.005352 df S 12.625229 8.233891 9.385230 0.000191 0.005709 -0.001649 df S 12.938516 29.682031 9.388175 0.004953 -0.003643 -0.001612 df Au 19.822497 16.033233 17.830933 -0.006601 0.006257 0.001026 df S 21.215770 13.332138 21.192967 -0.006458 -0.003983 -0.006454 df Au 18.947969 15.928745 8.679306 0.003946 0.009353 -0.001204 df S 18.386275 13.020372 5.249125 0.006739 -0.002560 0.006299 df Au 13.614748 25.068766 16.287278 -0.004312 0.000034 -0.001840 df Au 10.871391 17.811358 10.053752 -0.004361 0.003309 0.000663 df S 9.115404 15.710511 6.443485 -0.000016 -0.002384 0.004590 df S 13.521688 27.807444 19.902511 0.002391 0.001085 -0.005046 df Au 10.263023 12.155098 18.500622 -0.001754 -0.002185 0.000488 df Au 10.573021 11.836903 7.920125 -0.002230 -0.001300 0.001034 df Au 17.280957 29.689972 18.623101 -0.001137 0.002342 0.000271 df Au 17.065538 29.625319 7.873127 0.000294 0.002802 -0.000091 df Au 28.870651 14.837082 18.887605 0.003014 -0.000565 0.001352 df Au 29.258776 15.180168 8.113036 0.002310 -0.001301 0.000395 df Au 20.196082 9.434241 7.058149 0.002732 -0.000345 -0.002581 df S 22.004993 5.842848 8.875171 -0.009649 0.001775 0.001932 df Au 21.011988 5.598007 13.142258 0.000978 -0.004220 0.000074 df Au 20.614453 9.391797 19.318202 -0.000686 -0.002423 0.003884 df S 20.034755 5.452459 17.418320 0.007702 0.005101 -0.002198 df Au 26.585699 24.595183 7.167275 -0.001361 0.003292 -0.004828 df S 28.712631 27.963228 9.077428 0.005159 -0.010280 0.003277 df Au 29.183005 27.449310 13.401307 0.001403 0.002365 0.000010 df Au 25.992072 25.200270 19.521939 0.002353 -0.001679 0.003366 df S 29.681236 26.794499 17.705232 -0.009050 0.006746 -0.002382 df Au 10.206304 22.592342 7.004409 -0.001762 -0.003002 -0.003492 df S 6.181838 22.831405 8.802244 0.006462 0.008868 0.003111 df Au 6.373749 23.692727 13.095399 -0.003172 0.000816 0.000087 df Au 9.780975 22.004302 19.274472 -0.000932 0.002531 0.004046 df S 6.662157 24.505124 17.395031 -0.000327 -0.009274 -0.002728 df Au 18.908230 18.884089 13.254783 -0.000256 0.000039 -0.000212 df C 5.666129 15.980328 6.633161 -0.000062 0.001522 -0.002199 df C 13.663839 6.357920 6.657146 -0.000216 -0.001975 0.000544 df C 5.423722 16.297022 19.555428 -0.002325 0.000071 -0.000821 df C 13.148271 6.402323 19.423892 0.001336 -0.000663 0.002054 df C 3.608726 24.117929 18.973443 0.000765 0.003953 0.000459 df C 4.139960 25.047304 7.100829 -0.001950 -0.003700 -0.000963 df C 14.348331 19.990477 2.707682 0.002967 0.002272 -0.002519 df C 14.514464 21.284269 23.679484 0.001222 -0.003472 0.001999 df C 10.832954 29.964109 19.503175 -0.001216 -0.001018 0.002331 df C 23.263109 31.807099 19.785783 0.000848 0.001737 -0.000741 df C 23.103741 31.917906 7.010646 0.001938 -0.000547 -0.002223 df C 10.709515 29.776363 6.729941 -0.001927 0.001621 0.001202 df C 22.288090 22.589252 2.833988 -0.000981 -0.002213 -0.001755 df C 31.714236 28.728878 7.540103 -0.001840 0.004319 -0.000676 df C 30.908093 29.587608 19.337591 0.004212 -0.003052 0.000823 df C 22.924473 21.341076 23.806777 -0.003201 0.001023 0.002577 df C 32.451301 20.237078 19.668597 -0.000102 0.001463 0.001953 df C 27.693481 8.532506 19.905320 0.001346 -0.002118 -0.001218 df C 28.155791 8.860592 6.809112 -0.001405 -0.001065 -0.002202 df C 32.499062 20.569684 6.899381 0.001869 0.000491 0.000522 df C 20.439639 14.283349 2.749963 -0.003032 0.001250 -0.002654 df C 21.095940 2.987362 7.147426 0.003216 0.000527 -0.001317 df C 21.902771 3.050961 19.061095 -0.003049 -0.000414 0.001159 df C 18.906067 13.837813 23.734639 0.002980 0.002904 0.002248 df H 4.831280 14.486826 5.462952 -0.000018 -0.000090 0.000269 df H 5.170129 17.847634 5.882843 -0.000038 0.000022 -0.000414 df H 5.003424 15.817937 8.586972 0.000035 0.000486 0.000171 df H 12.037247 5.291444 5.937659 0.000227 -0.000131 -0.000016 df H 15.115502 5.055433 7.357492 0.000157 0.000302 0.000387 df H 14.456787 7.559707 5.169327 -0.000393 0.000161 -0.000182 df H 6.696488 16.861462 21.087966 0.000119 -0.000234 0.000092 df H 4.021513 14.930466 20.240923 -0.000068 0.000265 0.000049 df H 4.476270 17.971809 18.787444 0.000437 0.000113 -0.000234 df H 14.998702 5.492082 19.201541 0.000239 0.000309 -0.000217 df H 11.981970 6.038140 17.753079 -0.000314 -0.000143 0.000053 df H 12.197013 5.707976 21.130899 0.000240 -0.000233 0.000088 df H 3.985073 23.886068 20.996412 0.000379 -0.000450 -0.000134 df H 2.556150 22.483440 18.261143 -0.000384 0.000175 -0.000068 df H 2.526963 25.857762 18.656054 0.000464 0.000235 0.000549 df H 2.182704 24.431365 7.398073 0.000077 -0.000564 -0.000502 df H 4.621260 24.912320 5.090890 0.000452 0.000103 0.000120 df H 4.378428 26.998367 7.752109 -0.000514 -0.000024 0.000077 df H 13.227616 18.315431 3.189933 -0.000393 0.000126 -0.000213 df H 16.340079 19.464951 2.478323 -0.000082 -0.000083 0.000581 df H 13.637544 20.863269 0.966066 0.000432 0.000019 -0.000057 df H 15.685697 22.807708 22.906398 0.000387 -0.000302 0.000036 df H 15.692240 19.904286 24.684131 -0.000510 -0.000008 0.000470 df H 13.092587 22.071167 24.964617 -0.000151 0.000237 -0.000427 df H 10.689434 31.118951 21.219012 -0.000373 -0.000211 -0.000023 df H 9.139858 28.788262 19.272854 0.000184 -0.000482 -0.000251 df H 11.080011 31.175497 17.842124 -0.000041 0.000426 -0.000018 df H 22.747102 33.692553 20.478329 0.000332 0.000059 -0.000048 df H 25.198001 31.821648 19.043420 -0.000149 -0.000373 -0.000340 df H 23.109141 30.407351 21.304278 -0.000107 -0.000073 0.000151 df H 22.475463 32.990794 8.665965 -0.000233 0.000286 -0.000122 df H 22.894560 33.060447 5.293088 0.000314 -0.000049 0.000141 df H 25.076736 31.328596 7.260350 -0.000285 -0.000452 0.000245 df H 8.873458 29.169972 7.474714 0.000203 -0.000265 0.000239 df H 11.301974 28.504244 5.207449 0.000275 0.000019 -0.000171 df H 10.599721 31.729465 6.041165 -0.000050 0.000005 -0.000061 df H 21.878022 21.053211 1.501824 0.000303 0.000125 -0.000077 df H 23.245231 24.142272 1.856512 0.000339 0.000125 0.001220 df H 20.538311 23.279183 3.698681 -0.000369 -0.000435 -0.000327 df H 31.479490 28.377025 5.512709 -0.000198 -0.000528 0.000092 df H 33.279984 27.588698 8.273675 0.000039 0.000346 0.000235 df H 32.080170 30.741611 7.871309 -0.000493 0.000146 -0.000493 df H 30.036715 31.337825 18.654204 0.000210 0.000093 -0.000115 df H 32.954885 29.638306 19.016262 0.000022 -0.000203 0.000417 df H 30.512955 29.352072 21.356440 -0.000635 0.000087 -0.000164 df H 21.234254 20.151733 23.962895 -0.000040 0.000028 -0.000534 df H 23.227687 22.391887 25.568860 -0.000467 -0.000070 0.000050 df H 24.575874 20.169234 23.366289 0.000208 0.000272 0.000279 df H 32.324151 22.288015 19.386987 -0.000380 -0.000027 -0.000354 df H 33.370566 19.354659 18.036705 0.000266 -0.000400 0.000302 df H 33.502121 19.809873 21.404693 -0.000030 0.000513 0.000076 df H 27.618819 6.649980 19.039652 0.000062 -0.000038 0.000197 df H 25.933853 8.905775 20.936003 -0.000431 -0.000046 -0.000279 df H 29.322192 8.655318 21.182549 -0.000236 0.000227 0.000156 df H 28.577540 8.350360 8.769835 -0.000434 -0.000140 -0.000027 df H 29.895046 8.904863 5.683428 0.000116 0.000059 0.000171 df H 26.812875 7.500102 6.010571 0.000117 -0.000012 -0.000280 df H 32.898163 22.482395 7.590102 -0.000265 -0.000056 0.000373 df H 31.090586 20.655021 5.384321 -0.000021 -0.000160 0.000025 df H 34.242131 19.675671 6.217453 -0.000047 0.000117 -0.000113 df H 22.442890 14.086301 3.243113 -0.000005 -0.000192 -0.000188 df H 19.963320 16.289028 2.543170 -0.000004 -0.000014 0.000611 df H 20.016383 13.262884 0.995312 -0.000333 0.000428 -0.000048 df H 19.073732 2.940132 6.704819 0.000157 -0.000090 -0.000614 df H 21.605454 1.354577 8.317282 -0.000168 0.000177 0.000409 df H 22.208577 2.965471 5.398602 0.000703 -0.000211 0.000284 df H 23.846188 3.675550 19.403110 -0.000232 -0.000068 0.000594 df H 21.901626 1.341252 17.890471 0.000149 0.000261 -0.000495 df H 20.948334 2.672871 20.861680 -0.000547 -0.000416 -0.000193 df H 19.504943 15.553164 24.733647 0.000331 -0.000235 0.000411 df H 18.969353 12.213263 25.020258 -0.000169 -0.000370 -0.000250 df H 16.988260 14.068532 22.985169 -0.000236 0.000392 -0.000053 df binding energy -20.7441476Ha -564.47722eV -13017.409kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.0386647Ha Electrostatic = -3.9769378Ha Exchange-correlation = 7.3405671Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3750345Ha ===================== Total DFT-D energy = -18978.9265577Ha Total Energy Binding E Time Iter Ef -18978.926558Ha -20.7441476Ha 5.6m 14 Df binding energy extrapolated to T=0K -20.7441476 Ha -564.47722 eV Evaluating last optimization step: Predicted energy change = -0.006711 Ha Actual energy change = -0.007803 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.425969 10.273148 9.420337 2 S 6.821189 10.330654 11.201018 3 Au 8.689196 10.801722 4.594249 4 S 7.530026 11.836247 2.768806 5 Au 9.525020 12.968510 7.016541 6 Au 11.753704 14.241011 8.210160 7 Au 7.009764 13.477730 5.822814 8 Au 7.660083 8.097086 6.980871 9 Au 5.420602 9.403670 8.118743 10 Au 8.513649 5.647280 5.812067 11 Au 12.334595 11.894055 7.043699 12 Au 14.218797 10.774682 8.688150 13 Au 11.636928 13.977394 5.409223 14 Au 14.534282 10.874852 5.902375 15 Au 7.188686 11.065202 6.982808 16 S 3.793176 7.859705 8.956333 17 S 16.578773 9.923039 5.087986 18 Au 12.825776 8.910008 7.037658 19 Au 11.010666 11.158857 9.442825 20 S 11.789735 12.506130 11.261855 21 Au 11.441619 10.763044 4.610435 22 S 12.938306 11.250872 2.765666 23 Au 12.791932 6.322954 8.173976 24 S 11.234370 15.360511 3.489677 25 S 11.213675 16.414920 9.058309 26 Au 10.477935 7.021533 7.007641 27 S 14.886988 5.713491 9.161794 28 Au 12.635789 6.589586 5.376805 29 S 14.108444 6.339639 3.498224 30 S 15.458105 10.088295 10.620631 31 Au 8.528900 5.933889 8.604393 32 S 7.262581 5.185729 10.500130 33 S 6.680983 4.357188 4.966450 34 S 6.846768 15.707054 4.968008 35 Au 10.489614 8.484422 9.435724 36 S 11.226902 7.055064 11.214835 37 Au 10.026834 8.429129 4.592891 38 S 9.729598 6.890084 2.777717 39 Au 7.204615 13.265820 8.618856 40 Au 5.752892 9.425365 5.320216 41 S 4.823664 8.313644 3.409745 42 S 7.155369 14.715066 10.531955 43 Au 5.430958 6.432201 9.790108 44 Au 5.595002 6.263819 4.191150 45 Au 9.144689 15.711257 9.854921 46 Au 9.030694 15.677044 4.166279 47 Au 15.277691 7.851446 9.994890 48 Au 15.483077 8.032999 4.293234 49 Au 10.687306 4.992385 3.735012 50 S 11.644541 3.091902 4.696538 51 Au 11.119065 2.962338 6.954583 52 Au 10.908699 4.969925 10.222752 53 S 10.601936 2.885317 9.217378 54 Au 14.068546 13.015210 3.792758 55 S 15.194070 14.797503 4.803568 56 Au 15.442981 14.525549 7.091666 57 Au 13.754412 13.335409 10.330565 58 S 15.706634 14.179038 9.369205 59 Au 5.400944 11.955352 3.706573 60 S 3.271288 12.081859 4.657947 61 Au 3.372843 12.537651 6.929787 62 Au 5.175869 11.644175 10.199612 63 S 3.525462 12.967553 9.205054 64 Au 10.005804 9.993029 7.014129 65 C 2.998386 8.456425 3.510118 66 C 7.230592 3.364467 3.522810 67 C 2.870110 8.624013 10.348287 68 C 6.957766 3.387964 10.278681 69 C 1.909655 12.762658 10.040314 70 C 2.190772 13.254462 3.757597 71 C 7.592810 10.578505 1.432844 72 C 7.680724 11.263150 12.530643 73 C 5.732553 15.856323 10.320636 74 C 12.310307 16.831592 10.470185 75 C 12.225973 16.890229 3.709874 76 C 5.667231 15.756972 3.561331 77 C 11.794349 11.953717 1.499682 78 C 16.782451 15.202668 3.990051 79 C 16.355859 15.657088 10.233013 80 C 12.131109 11.293211 12.598004 81 C 17.172489 10.709001 10.408173 82 C 14.654759 4.515208 10.533442 83 C 14.899403 4.688824 3.603227 84 C 17.197763 10.885008 3.650995 85 C 10.816191 7.558423 1.455218 86 C 11.163490 1.580844 3.782255 87 C 11.590447 1.614499 10.086697 88 C 10.004660 7.322655 12.559830 89 H 2.556603 7.666098 2.890870 90 H 2.735914 9.444561 3.113067 91 H 2.647698 8.370492 4.544030 92 H 6.369837 2.800111 3.142074 93 H 7.998779 2.675220 3.893417 94 H 7.650202 4.000425 2.735490 95 H 3.543629 8.922701 11.159271 96 H 2.128093 7.900862 10.711035 97 H 2.368740 9.510272 9.941887 98 H 7.936971 2.906284 10.161018 99 H 6.340586 3.195246 9.394525 100 H 6.454381 3.020531 11.181990 101 H 2.108810 12.639963 11.110823 102 H 1.352657 11.897724 9.663381 103 H 1.337211 13.683338 9.872358 104 H 1.155037 12.928522 3.914892 105 H 2.445466 13.183032 2.693983 106 H 2.316964 14.286920 4.102239 107 H 6.999753 9.692109 1.688040 108 H 8.646797 10.300409 1.311472 109 H 7.216678 11.040366 0.511220 110 H 8.300513 12.069319 12.121544 111 H 8.303976 10.532894 13.062280 112 H 6.928299 11.679559 13.210706 113 H 5.656605 16.467440 11.228618 114 H 4.836605 15.234092 10.198755 115 H 5.863289 16.497362 9.441645 116 H 12.037248 17.829331 10.836665 117 H 13.334208 16.839291 10.077344 118 H 12.228831 16.090877 11.273738 119 H 11.893503 17.457976 4.585831 120 H 12.115279 17.494835 2.800982 121 H 13.270037 16.578379 3.842012 122 H 4.695632 15.436085 3.955448 123 H 5.980747 15.083796 2.755664 124 H 5.609131 16.790510 3.196847 125 H 11.577351 11.140879 0.794731 126 H 12.300847 12.775540 0.982424 127 H 10.868406 12.318813 1.957258 128 H 16.658228 15.016475 2.917200 129 H 17.611009 14.599310 4.378240 130 H 16.976095 16.267760 4.165317 131 H 15.894745 16.583263 9.871379 132 H 17.438974 15.683916 10.062973 133 H 16.146760 15.532448 11.301341 134 H 11.236683 10.663838 12.680618 135 H 12.291563 11.849276 13.530458 136 H 13.004992 10.673099 12.364908 137 H 17.105204 11.794310 10.259152 138 H 17.658943 10.242045 9.544613 139 H 17.728559 10.482933 11.326876 140 H 14.615249 3.519018 10.075350 141 H 13.723604 4.712733 11.078856 142 H 15.516636 4.580197 11.209322 143 H 15.122583 4.418820 4.640797 144 H 15.819777 4.712251 3.007541 145 H 14.188762 3.968883 3.180657 146 H 17.408958 11.897171 4.016509 147 H 16.452430 10.930166 2.849260 148 H 18.120156 10.411917 3.290134 149 H 11.876266 7.454149 1.716181 150 H 10.564134 8.619782 1.345788 151 H 10.592214 7.018416 0.526696 152 H 10.093384 1.555851 3.548037 153 H 11.433114 0.716811 4.401316 154 H 11.752273 1.569260 2.856817 155 H 12.618859 1.945017 10.267684 156 H 11.589841 0.709760 9.467230 157 H 11.085381 1.414423 11.039526 158 H 10.321571 8.230380 13.088482 159 H 10.038149 6.462981 13.240150 160 H 8.989800 7.444747 12.163227 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.016076 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2571 primitive internals Geometry optimization: predicted energy change is -0.005869 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.234709 Norm of Displacement of Cartesian Coordinates: 0.736356 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 12 -18978.9265577 -0.0078026 0.010414 0.101239 Step 12 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.780264E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.104136E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.101239E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.556302Ha -20.3738916Ha 1.44E-02 5.8m 1 Ef -18978.553476Ha -20.3710659Ha 1.13E-02 5.8m 2 Ef -18978.561014Ha -20.3786045Ha 2.43E-03 5.8m 3 Ef -18978.560388Ha -20.3779782Ha 1.20E-03 5.8m 4 Ef -18978.560273Ha -20.3778629Ha 7.36E-04 5.9m 5 Ef -18978.560241Ha -20.3778314Ha 4.01E-04 5.9m 6 Ef -18978.560260Ha -20.3778501Ha 8.95E-05 5.9m 7 Ef -18978.560275Ha -20.3778646Ha 3.94E-05 5.9m 8 Ef -18978.560277Ha -20.3778670Ha 1.76E-05 5.9m 9 Ef -18978.560278Ha -20.3778684Ha 1.11E-05 6.0m 10 Ef -18978.560280Ha -20.3778702Ha 4.24E-06 6.0m 11 Ef -18978.560281Ha -20.3778714Ha 1.74E-06 6.0m 12 Ef -18978.560282Ha -20.3778718Ha 8.21E-07 6.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16154Ha -4.396eV Energy of Lowest Unoccupied Molecular Orbital: -0.11381Ha -3.097eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.917865 19.405748 17.804991 0.008884 0.003482 0.002525 df S 12.895435 19.513526 21.180441 -0.000972 0.006695 -0.005662 df Au 16.419616 20.422681 8.680878 0.003257 -0.008535 -0.001836 df S 14.233540 22.372340 5.221643 -0.005558 -0.004605 0.005839 df Au 17.998414 24.508240 13.262243 -0.001119 0.006689 0.000006 df Au 22.208786 26.913220 15.523475 0.001834 -0.005497 -0.000636 df Au 13.246514 25.472054 11.001588 0.000107 -0.005512 0.000851 df Au 14.473465 15.301573 13.191921 -0.005210 -0.003914 0.000525 df Au 10.241216 17.768868 15.348139 0.003974 0.004840 -0.000164 df Au 16.085415 10.673491 10.976084 0.005689 0.002972 0.000631 df Au 23.306615 22.476876 13.312904 0.001233 0.000477 -0.000504 df Au 26.867335 20.358792 16.426653 0.003347 0.004086 -0.000918 df Au 21.988465 26.414417 10.217888 0.004613 0.002067 0.001761 df Au 27.464307 20.551232 11.149537 -0.005176 0.003807 0.000736 df Au 13.584201 20.910909 13.197952 -0.001670 0.000206 -0.000535 df S 7.168062 14.855322 16.946592 0.005661 -0.001103 0.000836 df S 31.325240 18.755534 9.596497 -0.005210 -0.002701 -0.001500 df Au 24.235730 16.838717 13.299262 0.005927 -0.003085 0.000342 df Au 20.802483 21.092638 17.847977 -0.002098 -0.008889 0.001762 df S 22.272680 23.631331 21.294375 0.006671 -0.002618 -0.006305 df Au 21.622878 20.337247 8.712326 -0.008846 0.000894 -0.000364 df S 24.436785 21.262438 5.219466 0.001997 0.003745 0.003400 df Au 24.173641 11.949925 15.448821 -0.005680 0.002314 -0.000765 df S 21.235340 29.019885 6.580863 -0.003023 0.000220 0.004440 df S 21.190781 31.016598 17.140757 -0.003499 -0.003860 0.001354 df Au 19.798501 13.270627 13.241938 -0.000247 -0.001206 -0.000429 df S 28.125641 10.794910 17.329170 -0.002329 0.004296 0.000985 df Au 23.877245 12.457010 10.153405 -0.000713 -0.005842 0.000334 df S 26.644572 11.987575 6.588859 0.001614 0.001652 0.004780 df S 29.201572 19.066037 20.087492 0.000064 -0.001827 -0.005034 df Au 16.113462 11.213862 16.264962 0.002033 -0.005150 -0.000810 df S 13.730690 9.801006 19.857591 -0.001417 0.001689 -0.004967 df S 12.626940 8.238552 9.360037 -0.000068 0.005301 -0.001427 df S 12.938199 29.680466 9.371636 0.004764 -0.003216 -0.001400 df Au 19.828280 16.032268 17.833234 -0.006852 0.005685 0.001305 df S 21.215403 13.338008 21.205213 -0.005862 -0.003864 -0.006061 df Au 18.938485 15.928255 8.676070 0.004360 0.008929 -0.001508 df S 18.380332 13.028130 5.234926 0.006223 -0.002961 0.005831 df Au 13.614955 25.070245 16.297064 -0.004707 0.000213 -0.001085 df Au 10.871671 17.811915 10.049463 -0.004801 0.003409 0.000008 df S 9.126054 15.726864 6.423566 0.000159 -0.002083 0.004236 df S 13.518409 27.799021 19.922655 0.002359 0.000882 -0.004628 df Au 10.286724 12.176430 18.506560 -0.001579 -0.002093 0.000321 df Au 10.608447 11.861195 7.895464 -0.002058 -0.001155 0.000851 df Au 17.287020 29.657285 18.634620 -0.001096 0.002222 0.000141 df Au 17.069758 29.593277 7.869030 0.000412 0.002610 0.000011 df Au 28.840338 14.846603 18.883294 0.002940 -0.000445 0.001016 df Au 29.222632 15.203263 8.091547 0.002092 -0.001201 0.000210 df Au 20.194840 9.455355 7.070289 0.002427 -0.000335 -0.002265 df S 22.059925 5.889683 8.885200 -0.008697 0.002087 0.001646 df Au 21.015384 5.666355 13.141642 0.001083 -0.004060 0.000059 df Au 20.594359 9.416129 19.295542 -0.000866 -0.002039 0.003367 df S 19.976135 5.477429 17.401757 0.006837 0.005175 -0.001610 df Au 26.566098 24.581364 7.194071 -0.001210 0.002696 -0.004181 df S 28.665533 27.978465 9.083004 0.004236 -0.009751 0.003234 df Au 29.169261 27.405781 13.396133 0.001714 0.002380 -0.000034 df Au 25.978745 25.176786 19.498253 0.002013 -0.001563 0.003183 df S 29.693715 26.728134 17.693789 -0.008614 0.005708 -0.002559 df Au 10.218491 22.582107 7.019314 -0.001648 -0.002604 -0.003103 df S 6.186442 22.754155 8.811395 0.006224 0.007746 0.002872 df Au 6.429099 23.658279 13.094119 -0.003003 0.000691 0.000058 df Au 9.808665 22.001839 19.256427 -0.000706 0.002247 0.003574 df S 6.715659 24.540523 17.381267 0.000036 -0.008332 -0.002427 df Au 18.906361 18.884930 13.255855 -0.000264 0.000053 -0.000174 df C 5.675323 15.941598 6.648555 -0.000054 0.001292 -0.001792 df C 13.673613 6.396020 6.613004 -0.000085 -0.001521 0.000585 df C 5.462871 16.296341 19.603811 -0.001817 0.000073 -0.000634 df C 13.109477 6.416661 19.403115 0.001223 -0.000609 0.001862 df C 3.650535 24.114834 18.928493 0.000698 0.003306 0.000119 df C 4.165625 25.024446 7.155517 -0.001808 -0.003403 -0.000596 df C 14.335485 19.934084 2.756851 0.002920 0.002176 -0.001901 df C 14.532132 21.325685 23.648018 0.001096 -0.003225 0.001470 df C 10.868762 29.996892 19.490772 -0.001179 -0.001010 0.002119 df C 23.242565 31.771087 19.833807 0.000746 0.001546 -0.000694 df C 23.064640 31.934215 7.029530 0.001691 -0.000626 -0.002070 df C 10.741344 29.743882 6.686145 -0.001734 0.001273 0.001076 df C 22.273694 22.630247 2.850969 -0.000723 -0.001950 -0.001592 df C 31.685417 28.686531 7.551913 -0.001798 0.004065 -0.000696 df C 30.857289 29.562075 19.303977 0.003765 -0.002812 0.000808 df C 22.968636 21.307525 23.776275 -0.003129 0.000871 0.002199 df C 32.450924 20.199411 19.652419 -0.000238 0.001267 0.001630 df C 27.673479 8.566366 19.949174 0.001119 -0.001673 -0.001026 df C 28.185166 8.893320 6.823331 -0.001263 -0.000896 -0.001983 df C 32.463136 20.566756 6.863282 0.001418 0.000430 0.000474 df C 20.493214 14.298502 2.791085 -0.002409 0.001486 -0.002132 df C 21.102032 3.021414 7.204729 0.002849 0.000404 -0.000747 df C 21.885116 3.082504 19.008615 -0.002746 -0.000471 0.000620 df C 18.845258 13.831672 23.691952 0.002494 0.002767 0.001704 df H 4.853291 14.445302 5.472914 0.000004 -0.000084 0.000291 df H 5.142530 17.807382 5.920105 0.000083 0.000103 -0.000452 df H 5.033749 15.750700 8.606810 0.000034 0.000481 0.000063 df H 12.046309 5.342802 5.875443 0.000133 -0.000165 0.000050 df H 15.120397 5.080122 7.297970 0.000120 0.000311 0.000305 df H 14.474418 7.614585 5.143480 -0.000362 0.000128 -0.000188 df H 6.756439 16.858119 21.119381 0.000049 -0.000200 0.000036 df H 4.071544 14.926205 20.305151 -0.000155 0.000156 -0.000085 df H 4.501942 17.972599 18.855726 0.000431 0.000175 -0.000211 df H 14.945093 5.479067 19.171900 0.000203 0.000140 -0.000240 df H 11.938858 6.088379 17.728314 -0.000286 0.000081 0.000030 df H 12.146773 5.720017 21.102564 0.000304 -0.000129 0.000141 df H 4.005412 23.887719 20.956057 0.000349 -0.000449 -0.000103 df H 2.626886 22.468996 18.202892 -0.000335 0.000278 -0.000056 df H 2.551544 25.842191 18.598729 0.000527 0.000438 0.000520 df H 2.201393 24.433421 7.458601 0.000117 -0.000627 -0.000549 df H 4.629412 24.911741 5.139872 0.000517 0.000021 0.000134 df H 4.438342 26.961365 7.833913 -0.000459 0.000014 0.000116 df H 13.222330 18.269868 3.291172 -0.000313 0.000021 -0.000017 df H 16.325319 19.404387 2.519621 -0.000116 -0.000162 0.000511 df H 13.606531 20.762848 1.001121 0.000434 -0.000047 0.000010 df H 15.691005 22.838990 22.837756 0.000323 -0.000190 0.000052 df H 15.724228 19.966909 24.664979 -0.000465 -0.000132 0.000386 df H 13.120237 22.131197 24.932877 -0.000127 0.000284 -0.000380 df H 10.733194 31.161237 21.200999 -0.000290 -0.000283 0.000051 df H 9.155079 28.853768 19.250657 0.000156 -0.000339 -0.000294 df H 11.153627 31.195590 17.827283 0.000065 0.000383 -0.000046 df H 22.718846 33.648081 20.543198 0.000319 0.000056 -0.000190 df H 25.185119 31.795848 19.112105 -0.000136 -0.000382 -0.000322 df H 23.075540 30.354108 21.334562 -0.000108 -0.000132 0.000191 df H 22.409475 32.985807 8.688089 -0.000238 0.000284 -0.000030 df H 22.847149 33.084006 5.317801 0.000307 -0.000172 0.000083 df H 25.046323 31.377588 7.287622 -0.000164 -0.000319 0.000285 df H 8.895892 29.143219 7.411852 0.000242 -0.000252 0.000186 df H 11.352788 28.458240 5.183336 0.000252 0.000035 -0.000128 df H 10.637897 31.690505 5.977787 -0.000008 0.000044 0.000004 df H 21.844123 21.109211 1.507214 0.000382 0.000113 -0.000209 df H 23.227956 24.187169 1.875839 0.000021 0.000232 0.000848 df H 20.535237 23.322341 3.736047 -0.000170 -0.000402 -0.000103 df H 31.452722 28.337501 5.523894 -0.000142 -0.000517 0.000139 df H 33.227384 27.518852 8.292210 0.000056 0.000235 0.000215 df H 32.087690 30.692685 7.882233 -0.000532 0.000141 -0.000473 df H 29.956500 31.287348 18.596310 0.000137 0.000154 -0.000068 df H 32.904552 29.647725 18.991265 0.000080 -0.000316 0.000343 df H 30.457940 29.341732 21.323685 -0.000658 0.000099 -0.000173 df H 21.286554 20.108805 23.951057 -0.000017 -0.000006 -0.000489 df H 23.303312 22.335780 25.545858 -0.000341 -0.000016 0.000032 df H 24.614721 20.147052 23.288468 0.000237 0.000251 0.000227 df H 32.350989 22.251714 19.370171 -0.000200 -0.000034 -0.000387 df H 33.341394 19.303784 18.011906 0.000158 -0.000420 0.000243 df H 33.512204 19.758434 21.378568 -0.000146 0.000536 0.000162 df H 27.595155 6.673821 19.105475 0.000068 -0.000007 0.000056 df H 25.914301 8.956286 20.973327 -0.000344 -0.000136 -0.000283 df H 29.301289 8.699954 21.227035 -0.000153 0.000246 0.000202 df H 28.617840 8.412829 8.789179 -0.000409 -0.000178 0.000002 df H 29.922042 8.949683 5.694560 0.000134 0.000089 0.000199 df H 26.861065 7.503888 6.043395 0.000075 0.000073 -0.000251 df H 32.873123 22.482170 7.539749 -0.000272 -0.000023 0.000289 df H 31.038082 20.648703 5.363628 -0.000005 -0.000138 -0.000002 df H 34.197597 19.668089 6.165019 0.000021 0.000033 -0.000023 df H 22.483344 14.097996 3.333104 -0.000195 -0.000184 -0.000064 df H 20.026355 16.305515 2.574211 0.000078 0.000046 0.000515 df H 20.113195 13.281089 1.024500 -0.000601 0.000285 0.000065 df H 19.073342 2.990602 6.792561 0.000120 0.000040 -0.000688 df H 21.613462 1.395620 8.383452 -0.000178 0.000154 0.000361 df H 22.188314 2.971106 5.439892 0.000769 -0.000128 0.000358 df H 23.824987 3.726216 19.332929 -0.000236 -0.000053 0.000597 df H 21.889095 1.377784 17.830459 0.000204 0.000143 -0.000399 df H 20.953987 2.686190 20.817384 -0.000605 -0.000263 -0.000347 df H 19.415343 15.547366 24.707358 0.000419 -0.000158 0.000358 df H 18.880054 12.205615 24.976408 -0.000232 -0.000378 -0.000309 df H 16.946409 14.059495 22.896632 0.000043 0.000241 -0.000044 df binding energy -20.7530957Ha -564.72071eV -13023.024kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.2026944Ha Electrostatic = -3.8262844Ha Exchange-correlation = 7.3451847Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3752238Ha ===================== Total DFT-D energy = -18978.9355057Ha Total Energy Binding E Time Iter Ef -18978.935506Ha -20.7530957Ha 6.1m 14 Df binding energy extrapolated to T=0K -20.7530957 Ha -564.72071 eV Evaluating last optimization step: Predicted energy change = -0.005869 Ha Actual energy change = -0.008948 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.423371 10.269079 9.421995 2 S 6.823970 10.326113 11.208207 3 Au 8.688886 10.807217 4.593723 4 S 7.532065 11.838933 2.763175 5 Au 9.524350 12.969202 7.018077 6 Au 11.752384 14.241862 8.214669 7 Au 7.009753 13.479231 5.821790 8 Au 7.659028 8.097244 6.980864 9 Au 5.419418 9.402880 8.121885 10 Au 8.512035 5.648168 5.808294 11 Au 12.333329 11.894251 7.044886 12 Au 14.217581 10.773409 8.692610 13 Au 11.635794 13.977908 5.407073 14 Au 14.533486 10.875243 5.900081 15 Au 7.188450 11.065577 6.984056 16 S 3.793175 7.861098 8.967750 17 S 16.576603 9.925001 5.078247 18 Au 12.824996 8.910665 7.037667 19 Au 11.008200 11.161743 9.444743 20 S 11.786195 12.505162 11.268498 21 Au 11.442334 10.762008 4.610365 22 S 12.931390 11.251598 2.762022 23 Au 12.792140 6.323628 8.175164 24 S 11.237258 15.356662 3.482443 25 S 11.213678 16.413277 9.070498 26 Au 10.476916 7.022513 7.007332 27 S 14.883449 5.712420 9.170202 28 Au 12.635294 6.591966 5.372950 29 S 14.099701 6.343551 3.486674 30 S 15.452806 10.089312 10.629843 31 Au 8.526877 5.934120 8.607047 32 S 7.265968 5.186469 10.508184 33 S 6.681889 4.359654 4.953118 34 S 6.846600 15.706226 4.959256 35 Au 10.492674 8.483911 9.436941 36 S 11.226708 7.058170 11.221316 37 Au 10.021814 8.428870 4.591178 38 S 9.726453 6.894189 2.770204 39 Au 7.204724 13.266603 8.624035 40 Au 5.753041 9.425660 5.317947 41 S 4.829300 8.322298 3.399205 42 S 7.153634 14.710609 10.542615 43 Au 5.443500 6.443489 9.793250 44 Au 5.613748 6.276674 4.178099 45 Au 9.147897 15.693959 9.861016 46 Au 9.032927 15.660088 4.164111 47 Au 15.261649 7.856484 9.992609 48 Au 15.463951 8.045220 4.281862 49 Au 10.686649 5.003559 3.741436 50 S 11.673610 3.116686 4.701845 51 Au 11.120863 2.998506 6.954257 52 Au 10.898065 4.982801 10.210761 53 S 10.570915 2.898530 9.208613 54 Au 14.058174 13.007897 3.806939 55 S 15.169147 14.805566 4.806519 56 Au 15.435708 14.502515 7.088928 57 Au 13.747360 13.322982 10.318031 58 S 15.713237 14.143920 9.363150 59 Au 5.407393 11.949936 3.714461 60 S 3.273724 12.040980 4.662789 61 Au 3.402133 12.519422 6.929109 62 Au 5.190522 11.642872 10.190062 63 S 3.553774 12.986286 9.197770 64 Au 10.004816 9.993475 7.014696 65 C 3.003251 8.435930 3.518264 66 C 7.235764 3.384628 3.499451 67 C 2.890827 8.623652 10.373890 68 C 6.937236 3.395551 10.267686 69 C 1.931780 12.761021 10.016527 70 C 2.204354 13.242366 3.786537 71 C 7.586012 10.548663 1.458863 72 C 7.690073 11.285067 12.513992 73 C 5.751501 15.873671 10.314072 74 C 12.299436 16.812535 10.495599 75 C 12.205282 16.898859 3.719867 76 C 5.684074 15.739784 3.538156 77 C 11.786731 11.975411 1.508668 78 C 16.767201 15.180258 3.996300 79 C 16.328974 15.643576 10.215225 80 C 12.154479 11.275457 12.581863 81 C 17.172289 10.689068 10.399612 82 C 14.644174 4.533126 10.556648 83 C 14.914947 4.706142 3.610751 84 C 17.178752 10.883459 3.631892 85 C 10.844542 7.566442 1.476979 86 C 11.166714 1.598863 3.812578 87 C 11.581105 1.631191 10.058926 88 C 9.972481 7.319406 12.537241 89 H 2.568251 7.644124 2.896141 90 H 2.721310 9.423261 3.132785 91 H 2.663745 8.334912 4.554528 92 H 6.374632 2.827289 3.109150 93 H 8.001370 2.688285 3.861919 94 H 7.659532 4.029465 2.721812 95 H 3.575353 8.920932 11.175895 96 H 2.154568 7.898607 10.745023 97 H 2.382325 9.510690 9.978020 98 H 7.908603 2.899397 10.145333 99 H 6.317772 3.221831 9.381420 100 H 6.427796 3.026903 11.166996 101 H 2.119573 12.640837 11.089468 102 H 1.390088 11.890081 9.632555 103 H 1.350219 13.675099 9.842024 104 H 1.164927 12.929610 3.946922 105 H 2.449779 13.182725 2.719903 106 H 2.348670 14.267340 4.145528 107 H 6.996956 9.667998 1.741613 108 H 8.638987 10.268359 1.333326 109 H 7.200266 10.987226 0.529770 110 H 8.303322 12.085873 12.085220 111 H 8.320903 10.566033 13.052145 112 H 6.942931 11.711325 13.193910 113 H 5.679762 16.489816 11.219086 114 H 4.844659 15.268757 10.187009 115 H 5.902245 16.507996 9.433792 116 H 12.022296 17.805798 10.870992 117 H 13.327391 16.825638 10.113690 118 H 12.211050 16.062702 11.289764 119 H 11.858584 17.455338 4.597539 120 H 12.090191 17.507302 2.814059 121 H 13.253943 16.604305 3.856443 122 H 4.707503 15.421927 3.922183 123 H 6.007637 15.059452 2.742904 124 H 5.629333 16.769893 3.163309 125 H 11.559412 11.170513 0.797583 126 H 12.291705 12.799299 0.992651 127 H 10.866779 12.341651 1.977031 128 H 16.644064 14.995560 2.923119 129 H 17.583174 14.562349 4.388048 130 H 16.980074 16.241870 4.171098 131 H 15.852297 16.556551 9.840743 132 H 17.412339 15.688900 10.049745 133 H 16.117648 15.526976 11.284008 134 H 11.264359 10.641121 12.674354 135 H 12.331582 11.819586 13.518286 136 H 13.025550 10.661361 12.323726 137 H 17.119406 11.775100 10.250253 138 H 17.643506 10.215123 9.531490 139 H 17.733895 10.455713 11.313051 140 H 14.602727 3.531634 10.110182 141 H 13.713257 4.739463 11.098607 142 H 15.505574 4.603818 11.232863 143 H 15.143909 4.451877 4.651033 144 H 15.834063 4.735968 3.013431 145 H 14.214263 3.970886 3.198027 146 H 17.395708 11.897052 3.989864 147 H 16.424645 10.926823 2.838310 148 H 18.096589 10.407905 3.262388 149 H 11.897673 7.460338 1.763803 150 H 10.597491 8.628507 1.362214 151 H 10.643444 7.028050 0.542142 152 H 10.093178 1.582558 3.594468 153 H 11.437352 0.738530 4.436332 154 H 11.741550 1.572241 2.878667 155 H 12.607640 1.971828 10.230546 156 H 11.583210 0.729092 9.435473 157 H 11.088372 1.421470 11.016085 158 H 10.274157 8.227312 13.074571 159 H 9.990894 6.458933 13.216946 160 H 8.967653 7.439965 12.116376 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.013888 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2571 primitive internals Geometry optimization: predicted energy change is -0.004745 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.184918 Norm of Displacement of Cartesian Coordinates: 0.567262 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 13 -18978.9355057 -0.0089481 0.010937 0.078556 Step 13 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.894806E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.109373E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.785555E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.564296Ha -20.3818857Ha 1.44E-02 6.3m 1 Ef -18978.559772Ha -20.3773620Ha 1.13E-02 6.3m 2 Ef -18978.567325Ha -20.3849154Ha 2.40E-03 6.4m 3 Ef -18978.566711Ha -20.3843007Ha 1.19E-03 6.4m 4 Ef -18978.566601Ha -20.3841914Ha 7.56E-04 6.4m 5 Ef -18978.566568Ha -20.3841583Ha 4.43E-04 6.4m 6 Ef -18978.566584Ha -20.3841735Ha 8.84E-05 6.4m 7 Ef -18978.566599Ha -20.3841891Ha 3.86E-05 6.4m 8 Ef -18978.566602Ha -20.3841922Ha 1.77E-05 6.5m 9 Ef -18978.566604Ha -20.3841936Ha 1.08E-05 6.5m 10 Ef -18978.566605Ha -20.3841947Ha 6.08E-06 6.5m 11 Ef -18978.566606Ha -20.3841960Ha 2.30E-06 6.5m 12 Ef -18978.566607Ha -20.3841966Ha 1.01E-06 6.5m 13 Ef -18978.566607Ha -20.3841967Ha 5.79E-07 6.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16180Ha -4.403eV Energy of Lowest Unoccupied Molecular Orbital: -0.11362Ha -3.092eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.914847 19.401112 17.808210 0.008490 0.003743 0.002642 df S 12.900619 19.508368 21.192297 -0.001004 0.006248 -0.005560 df Au 16.420870 20.432053 8.680590 0.003019 -0.008573 -0.001983 df S 14.238303 22.378948 5.213497 -0.005427 -0.004130 0.005369 df Au 17.998732 24.510490 13.264028 -0.001119 0.006626 0.000021 df Au 22.207507 26.916964 15.528730 0.001759 -0.005236 -0.000282 df Au 13.248074 25.475097 10.998796 0.000047 -0.005306 0.000438 df Au 14.473075 15.303064 13.193518 -0.005171 -0.003857 0.000507 df Au 10.240037 17.769383 15.352663 0.003752 0.004782 0.000258 df Au 16.084370 10.675177 10.974190 0.005538 0.002809 0.000223 df Au 23.305867 22.478395 13.315581 0.001130 0.000378 -0.000519 df Au 26.866529 20.359204 16.435086 0.003643 0.004320 -0.000336 df Au 21.988716 26.415960 10.214759 0.004856 0.002244 0.001219 df Au 27.465188 20.552240 11.149203 -0.005002 0.003842 0.000216 df Au 13.585307 20.912628 13.199809 -0.001549 0.000140 -0.000559 df S 7.168493 14.860024 16.964799 0.005421 -0.001264 0.000827 df S 31.324902 18.758188 9.587195 -0.004872 -0.002725 -0.001257 df Au 24.235891 16.841166 13.301887 0.005863 -0.003095 0.000347 df Au 20.799650 21.099440 17.851765 -0.001638 -0.008860 0.002036 df S 22.269353 23.628473 21.308411 0.006410 -0.002172 -0.005945 df Au 21.625777 20.335865 8.713480 -0.008466 0.001247 -0.000572 df S 24.426087 21.264511 5.213624 0.001812 0.003676 0.003509 df Au 24.175144 11.953283 15.454310 -0.005462 0.002257 -0.000385 df S 21.242685 29.014587 6.569150 -0.002911 0.000039 0.004071 df S 21.191095 31.017833 17.155041 -0.003611 -0.003629 0.001264 df Au 19.798164 13.273608 13.244414 -0.000243 -0.001066 -0.000323 df S 28.120246 10.795844 17.348395 -0.002222 0.004083 0.000992 df Au 23.878946 12.460885 10.152196 -0.000515 -0.006056 0.000003 df S 26.635922 11.991792 6.577711 0.001492 0.001656 0.004469 df S 29.194099 19.071377 20.104425 -0.000130 -0.001698 -0.004544 df Au 16.110941 11.216414 16.271555 0.002082 -0.005476 -0.000305 df S 13.735623 9.805114 19.872865 -0.001286 0.001743 -0.004567 df S 12.629746 8.241756 9.344769 -0.000289 0.005013 -0.001240 df S 12.939689 29.678918 9.354646 0.004596 -0.002880 -0.001197 df Au 19.834545 16.033271 17.836861 -0.006975 0.005215 0.001389 df S 21.222480 13.341933 21.213408 -0.005455 -0.003664 -0.005770 df Au 18.931442 15.928366 8.675087 0.004555 0.008612 -0.001635 df S 18.375350 13.034421 5.225205 0.005728 -0.003084 0.005674 df Au 13.615659 25.074193 16.302480 -0.004964 0.000379 -0.000605 df Au 10.873232 17.812053 10.047243 -0.005087 0.003446 -0.000403 df S 9.135290 15.737807 6.409758 0.000349 -0.001885 0.003961 df S 13.515008 27.798134 19.934068 0.002363 0.000666 -0.004192 df Au 10.306275 12.196837 18.512925 -0.001411 -0.001992 0.000158 df Au 10.638975 11.879807 7.879466 -0.001932 -0.000989 0.000732 df Au 17.291752 29.634919 18.638507 -0.001053 0.002097 0.000027 df Au 17.075412 29.567131 7.863896 0.000485 0.002458 0.000118 df Au 28.816223 14.857529 18.884707 0.002819 -0.000341 0.000751 df Au 29.196836 15.221219 8.080717 0.001875 -0.001156 0.000081 df Au 20.184590 9.466301 7.077632 0.001947 -0.000559 -0.002272 df S 22.090114 5.917437 8.887697 -0.007876 0.002195 0.001729 df Au 21.000591 5.705607 13.134651 0.001156 -0.003951 0.000119 df Au 20.587379 9.433645 19.274376 -0.000709 -0.001862 0.003084 df S 19.924072 5.496267 17.386031 0.005953 0.004939 -0.001427 df Au 26.546505 24.573805 7.216358 -0.001128 0.002351 -0.003696 df S 28.622294 27.991281 9.096589 0.003404 -0.009182 0.003033 df Au 29.162048 27.357475 13.398261 0.002009 0.002505 0.000008 df Au 25.975712 25.154806 19.490285 0.001974 -0.001473 0.003165 df S 29.714717 26.658302 17.690431 -0.008088 0.004515 -0.002524 df Au 10.228700 22.577305 7.030343 -0.001604 -0.002251 -0.002809 df S 6.188966 22.698583 8.814254 0.005986 0.006768 0.002743 df Au 6.468080 23.627723 13.090936 -0.002635 0.000669 -0.000053 df Au 9.827125 21.993605 19.240174 -0.000602 0.001870 0.003218 df S 6.748718 24.556670 17.370022 0.000170 -0.007697 -0.002430 df Au 18.906144 18.886877 13.257911 -0.000252 0.000070 -0.000131 df C 5.683679 15.904292 6.662749 0.000034 0.001202 -0.001550 df C 13.683333 6.422208 6.585102 0.000066 -0.001203 0.000602 df C 5.494138 16.300268 19.641828 -0.001542 0.000081 -0.000568 df C 13.079167 6.431145 19.392017 0.001147 -0.000584 0.001621 df C 3.681776 24.099620 18.907592 0.000683 0.002874 0.000146 df C 4.188678 25.014062 7.194255 -0.001527 -0.002947 -0.000355 df C 14.317515 19.905499 2.783332 0.002656 0.001886 -0.001407 df C 14.534915 21.365708 23.628473 0.000888 -0.003009 0.001310 df C 10.896241 30.026392 19.470285 -0.001135 -0.000896 0.001973 df C 23.223778 31.750932 19.868568 0.000633 0.001418 -0.000606 df C 23.034922 31.948057 7.043319 0.001449 -0.000636 -0.001887 df C 10.768896 29.716882 6.647489 -0.001587 0.001071 0.000932 df C 22.258392 22.662531 2.867382 -0.000458 -0.001729 -0.001483 df C 31.652526 28.661527 7.567201 -0.001703 0.003658 -0.000540 df C 30.829830 29.532359 19.264758 0.003238 -0.002545 0.000469 df C 22.995030 21.262521 23.740774 -0.003079 0.000665 0.001658 df C 32.450701 20.175321 19.646539 -0.000341 0.001188 0.001414 df C 27.653232 8.598170 19.991533 0.000947 -0.001411 -0.000954 df C 28.212985 8.918796 6.845765 -0.001207 -0.000727 -0.001897 df C 32.441929 20.563210 6.841269 0.001179 0.000341 0.000405 df C 20.536040 14.292299 2.816366 -0.002206 0.001411 -0.001782 df C 21.097081 3.053644 7.218701 0.002546 0.000499 -0.000669 df C 21.873032 3.116250 18.967639 -0.002549 -0.000216 0.000405 df C 18.815748 13.815943 23.668335 0.002291 0.002597 0.001469 df H 4.873652 14.404771 5.482741 -0.000006 -0.000098 0.000277 df H 5.117841 17.767247 5.952694 0.000090 0.000057 -0.000404 df H 5.060194 15.689607 8.624435 0.000009 0.000502 -0.000039 df H 12.055677 5.379197 5.833364 0.000054 -0.000234 0.000086 df H 15.125365 5.095980 7.259852 0.000081 0.000317 0.000189 df H 14.491705 7.652195 5.129519 -0.000311 0.000128 -0.000158 df H 6.804553 16.861406 21.142985 0.000053 -0.000175 0.000029 df H 4.111784 14.928590 20.357787 -0.000213 0.000152 -0.000190 df H 4.522267 17.976657 18.908530 0.000432 0.000172 -0.000154 df H 14.903772 5.473920 19.155434 0.000158 0.000096 -0.000259 df H 11.906452 6.127702 17.714175 -0.000279 0.000183 0.000070 df H 12.106707 5.733002 21.085216 0.000315 -0.000093 0.000161 df H 4.029307 23.878528 20.937167 0.000286 -0.000438 -0.000069 df H 2.680109 22.442642 18.178014 -0.000299 0.000333 -0.000049 df H 2.564443 25.814231 18.571273 0.000523 0.000559 0.000533 df H 2.218361 24.443887 7.500526 0.000057 -0.000684 -0.000556 df H 4.639871 24.920700 5.174640 0.000539 -0.000033 0.000169 df H 4.488738 26.938113 7.895387 -0.000518 -0.000094 0.000045 df H 13.206600 18.250669 3.349368 -0.000193 0.000053 -0.000004 df H 16.304207 19.368724 2.535209 -0.000161 -0.000180 0.000476 df H 13.574604 20.711399 1.022445 0.000463 0.000012 0.000022 df H 15.680446 22.874183 22.790867 0.000322 -0.000094 0.000025 df H 15.741378 20.029361 24.658042 -0.000433 -0.000175 0.000319 df H 13.125235 22.181247 24.909580 -0.000072 0.000335 -0.000306 df H 10.764342 31.202048 21.173068 -0.000259 -0.000339 0.000032 df H 9.167829 28.907257 19.223234 0.000126 -0.000207 -0.000355 df H 11.210333 31.211762 17.802847 0.000211 0.000343 -0.000033 df H 22.691821 33.621453 20.589090 0.000313 0.000088 -0.000252 df H 25.173089 31.784451 19.165276 -0.000073 -0.000374 -0.000332 df H 23.046037 30.322298 21.356520 -0.000137 -0.000127 0.000175 df H 22.358167 32.982066 8.704053 -0.000245 0.000261 0.000004 df H 22.811114 33.103989 5.336404 0.000324 -0.000220 0.000021 df H 25.022836 31.417185 7.308661 -0.000045 -0.000220 0.000324 df H 8.915975 29.121033 7.357786 0.000277 -0.000244 0.000153 df H 11.395624 28.419593 5.161250 0.000277 -0.000004 -0.000116 df H 10.670534 31.657645 5.922484 -0.000019 0.000023 0.000072 df H 21.813487 21.154054 1.514104 0.000410 0.000082 -0.000286 df H 23.211348 24.222819 1.896383 -0.000163 0.000211 0.000723 df H 20.528021 23.355249 3.768119 -0.000187 -0.000339 0.000007 df H 31.417098 28.321933 5.537807 -0.000145 -0.000491 0.000135 df H 33.178508 27.472377 8.305370 0.000097 0.000299 0.000169 df H 32.082074 30.661328 7.902700 -0.000588 0.000110 -0.000459 df H 29.905623 31.233397 18.530492 0.000201 0.000282 -0.000018 df H 32.876431 29.644238 18.955314 0.000093 -0.000404 0.000328 df H 30.430558 29.334458 21.286939 -0.000698 0.000059 -0.000158 df H 21.314886 20.061532 23.921413 -0.000045 -0.000067 -0.000448 df H 23.357205 22.260450 25.522278 -0.000290 0.000021 0.000094 df H 24.632265 20.108575 23.209912 0.000306 0.000253 0.000081 df H 32.369481 22.228510 19.364522 -0.000138 0.000002 -0.000384 df H 33.321475 19.271391 18.000140 0.000142 -0.000424 0.000193 df H 33.519376 19.723809 21.365335 -0.000162 0.000527 0.000191 df H 27.571142 6.696875 19.168373 0.000112 0.000072 0.000033 df H 25.893800 9.004469 21.008215 -0.000318 -0.000196 -0.000270 df H 29.278908 8.740097 21.271283 -0.000153 0.000229 0.000188 df H 28.652394 8.465613 8.816793 -0.000411 -0.000246 0.000086 df H 29.948764 8.983325 5.715785 0.000139 0.000114 0.000210 df H 26.905527 7.504733 6.082264 0.000087 0.000120 -0.000266 df H 32.860607 22.480281 7.507358 -0.000268 -0.000034 0.000232 df H 31.005482 20.643281 5.352515 0.000023 -0.000137 -0.000011 df H 34.169668 19.660552 6.131707 0.000029 0.000030 0.000043 df H 22.515644 14.082112 3.392960 -0.000114 -0.000191 -0.000035 df H 20.085119 16.301651 2.587543 0.000124 0.000037 0.000447 df H 20.184263 13.275259 1.043494 -0.000548 0.000274 -0.000011 df H 19.065217 3.041034 6.823656 0.000152 0.000165 -0.000705 df H 21.603516 1.424142 8.394341 -0.000190 0.000187 0.000332 df H 22.167427 2.991696 5.444279 0.000768 -0.000164 0.000337 df H 23.810282 3.778273 19.268781 -0.000188 -0.000044 0.000629 df H 21.878542 1.412420 17.788101 0.000168 0.000157 -0.000411 df H 20.968048 2.709097 20.787366 -0.000594 -0.000228 -0.000408 df H 19.363316 15.530686 24.697372 0.000434 -0.000184 0.000294 df H 18.839057 12.186447 24.948414 -0.000234 -0.000318 -0.000350 df H 16.927334 14.038831 22.847585 0.000082 0.000180 -0.000028 df binding energy -20.7594746Ha -564.89429eV -13027.027kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.3165100Ha Electrostatic = -3.7212486Ha Exchange-correlation = 7.3476396Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3752779Ha ===================== Total DFT-D energy = -18978.9418847Ha Total Energy Binding E Time Iter Ef -18978.941885Ha -20.7594746Ha 6.7m 15 Df binding energy extrapolated to T=0K -20.7594746 Ha -564.89429 eV Evaluating last optimization step: Predicted energy change = -0.004745 Ha Actual energy change = -0.006379 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.421774 10.266626 9.423699 2 S 6.826714 10.323384 11.214481 3 Au 8.689550 10.812177 4.593571 4 S 7.534586 11.842429 2.758864 5 Au 9.524519 12.970393 7.019022 6 Au 11.751707 14.243844 8.217450 7 Au 7.010579 13.480841 5.820312 8 Au 7.658822 8.098033 6.981709 9 Au 5.418794 9.403153 8.124279 10 Au 8.511482 5.649061 5.807291 11 Au 12.332934 11.895054 7.046302 12 Au 14.217155 10.773627 8.697073 13 Au 11.635928 13.978724 5.405418 14 Au 14.533952 10.875777 5.899904 15 Au 7.189035 11.066486 6.985038 16 S 3.793403 7.863586 8.977385 17 S 16.576424 9.926406 5.073325 18 Au 12.825081 8.911961 7.039055 19 Au 11.006701 11.165343 9.446747 20 S 11.784434 12.503649 11.275926 21 Au 11.443868 10.761276 4.610975 22 S 12.925729 11.252695 2.758931 23 Au 12.792935 6.325405 8.178069 24 S 11.241145 15.353858 3.476244 25 S 11.213844 16.413930 9.078057 26 Au 10.476737 7.024091 7.008642 27 S 14.880593 5.712915 9.180375 28 Au 12.636194 6.594016 5.372311 29 S 14.095123 6.345783 3.480775 30 S 15.448852 10.092138 10.638803 31 Au 8.525543 5.935471 8.610536 32 S 7.268579 5.188643 10.516267 33 S 6.683374 4.361349 4.945039 34 S 6.847389 15.705407 4.950266 35 Au 10.495989 8.484442 9.438860 36 S 11.230453 7.060247 11.225652 37 Au 10.018088 8.428928 4.590658 38 S 9.723816 6.897519 2.765059 39 Au 7.205097 13.268692 8.626901 40 Au 5.753867 9.425733 5.316772 41 S 4.834187 8.328089 3.391898 42 S 7.151834 14.710139 10.548654 43 Au 5.453846 6.454288 9.796618 44 Au 5.629903 6.286523 4.169634 45 Au 9.150401 15.682124 9.863073 46 Au 9.035919 15.646252 4.161395 47 Au 15.248888 7.862266 9.993356 48 Au 15.450300 8.054722 4.276131 49 Au 10.681225 5.009351 3.745322 50 S 11.689585 3.131373 4.703166 51 Au 11.113034 3.019277 6.950558 52 Au 10.894372 4.992070 10.199560 53 S 10.543365 2.908499 9.200291 54 Au 14.047806 13.003897 3.818732 55 S 15.146265 14.812348 4.813707 56 Au 15.431891 14.476952 7.090055 57 Au 13.745755 13.311350 10.313815 58 S 15.724351 14.106966 9.361373 59 Au 5.412795 11.947395 3.720297 60 S 3.275060 12.011573 4.664303 61 Au 3.422761 12.503252 6.927425 62 Au 5.200291 11.638514 10.181461 63 S 3.571268 12.994830 9.191820 64 Au 10.004700 9.994505 7.015784 65 C 3.007673 8.416189 3.525775 66 C 7.240908 3.398486 3.484686 67 C 2.907373 8.625730 10.394008 68 C 6.921197 3.403215 10.261813 69 C 1.948312 12.752970 10.005467 70 C 2.216553 13.236872 3.807036 71 C 7.576503 10.533536 1.472876 72 C 7.691546 11.306246 12.503650 73 C 5.766042 15.889283 10.303231 74 C 12.289494 16.801870 10.513994 75 C 12.189556 16.906184 3.727164 76 C 5.698654 15.725497 3.517700 77 C 11.778634 11.992495 1.517353 78 C 16.749795 15.167027 4.004390 79 C 16.314443 15.627852 10.194471 80 C 12.168446 11.251641 12.563077 81 C 17.172172 10.676320 10.396501 82 C 14.633460 4.549955 10.579064 83 C 14.929669 4.719624 3.622623 84 C 17.167530 10.881582 3.620244 85 C 10.867205 7.563159 1.490357 86 C 11.164094 1.615919 3.819972 87 C 11.574710 1.649049 10.037242 88 C 9.956865 7.311082 12.524744 89 H 2.579025 7.622677 2.901341 90 H 2.708245 9.402022 3.150030 91 H 2.677739 8.302583 4.563854 92 H 6.379590 2.846548 3.086883 93 H 8.003999 2.696677 3.841748 94 H 7.668680 4.049367 2.714425 95 H 3.600814 8.922672 11.188386 96 H 2.175862 7.899870 10.772877 97 H 2.393081 9.512837 10.005963 98 H 7.886736 2.896674 10.136619 99 H 6.300623 3.242640 9.373938 100 H 6.406594 3.033774 11.157816 101 H 2.132217 12.635973 11.079471 102 H 1.418253 11.876135 9.619391 103 H 1.357045 13.660303 9.827495 104 H 1.173906 12.935148 3.969107 105 H 2.455314 13.187467 2.738302 106 H 2.375338 14.255036 4.178059 107 H 6.988632 9.657838 1.772409 108 H 8.627815 10.249487 1.341575 109 H 7.183371 10.960001 0.541054 110 H 8.297735 12.104496 12.060408 111 H 8.329979 10.599081 13.048474 112 H 6.945575 11.737811 13.181582 113 H 5.696245 16.511413 11.204305 114 H 4.851406 15.297061 10.172497 115 H 5.932253 16.516553 9.420861 116 H 12.007994 17.791707 10.895277 117 H 13.321025 16.819607 10.141827 118 H 12.195438 16.045869 11.301384 119 H 11.831432 17.453358 4.605986 120 H 12.071122 17.517877 2.823903 121 H 13.241515 16.625259 3.867577 122 H 4.718131 15.410187 3.893573 123 H 6.030305 15.039001 2.731216 124 H 5.646603 16.752504 3.134043 125 H 11.543200 11.194243 0.801229 126 H 12.282916 12.818164 1.003523 127 H 10.862961 12.359066 1.994003 128 H 16.625212 14.987322 2.930482 129 H 17.557311 14.537756 4.395012 130 H 16.977102 16.225276 4.181929 131 H 15.825374 16.528002 9.805914 132 H 17.397458 15.687055 10.030720 133 H 16.103158 15.523127 11.264563 134 H 11.279352 10.616106 12.658666 135 H 12.360100 11.779723 13.505808 136 H 13.034833 10.640999 12.282157 137 H 17.129192 11.762821 10.247264 138 H 17.632965 10.197981 9.525264 139 H 17.737690 10.437390 11.306048 140 H 14.590020 3.543833 10.143466 141 H 13.702409 4.764960 11.117069 142 H 15.493731 4.625060 11.256278 143 H 15.162194 4.479810 4.665646 144 H 15.848203 4.753771 3.024663 145 H 14.237792 3.971333 3.218596 146 H 17.389084 11.896052 3.972723 147 H 16.407395 10.923954 2.832429 148 H 18.081809 10.403916 3.244760 149 H 11.914766 7.451933 1.795477 150 H 10.628587 8.626462 1.369269 151 H 10.681052 7.024964 0.552193 152 H 10.088878 1.609246 3.610923 153 H 11.432088 0.753624 4.442094 154 H 11.730497 1.583137 2.880989 155 H 12.599859 1.999376 10.196600 156 H 11.577626 0.747420 9.413058 157 H 11.095813 1.433592 11.000200 158 H 10.246626 8.218485 13.069287 159 H 9.969200 6.448790 13.202132 160 H 8.957559 7.429029 12.090422 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.012325 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2571 primitive internals Geometry optimization: predicted energy change is -0.003887 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.239639 Norm of Displacement of Cartesian Coordinates: 0.707358 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 14 -18978.9418847 -0.0063790 0.011077 0.092494 Step 14 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.637897E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.110775E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.924941E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.570227Ha -20.3878169Ha 1.45E-02 6.8m 1 Ef -18978.567135Ha -20.3847247Ha 1.14E-02 6.8m 2 Ef -18978.574736Ha -20.3923263Ha 2.43E-03 6.8m 3 Ef -18978.574106Ha -20.3916958Ha 1.19E-03 6.8m 4 Ef -18978.573995Ha -20.3915853Ha 7.50E-04 6.9m 5 Ef -18978.573962Ha -20.3915519Ha 4.12E-04 6.9m 6 Ef -18978.573980Ha -20.3915700Ha 8.99E-05 6.9m 7 Ef -18978.573995Ha -20.3915846Ha 3.99E-05 6.9m 8 Ef -18978.573998Ha -20.3915878Ha 1.90E-05 6.9m 9 Ef -18978.573999Ha -20.3915891Ha 1.10E-05 6.9m 10 Ef -18978.574000Ha -20.3915899Ha 6.72E-06 7.0m 11 Ef -18978.574001Ha -20.3915910Ha 2.71E-06 7.0m 12 Ef -18978.574002Ha -20.3915915Ha 1.32E-06 7.0m 13 Ef -18978.574002Ha -20.3915918Ha 7.43E-07 7.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16214Ha -4.412eV Energy of Lowest Unoccupied Molecular Orbital: -0.11332Ha -3.084eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.909627 19.393568 17.810967 0.007956 0.004064 0.002731 df S 12.904877 19.499336 21.206105 -0.000984 0.005658 -0.005299 df Au 16.422566 20.446249 8.679544 0.002726 -0.008452 -0.001968 df S 14.244650 22.395449 5.204906 -0.005070 -0.003570 0.005032 df Au 17.998992 24.513163 13.266861 -0.001118 0.006544 0.000040 df Au 22.205702 26.920403 15.537522 0.001726 -0.004914 0.000274 df Au 13.250261 25.480254 10.996199 -0.000007 -0.005060 -0.000084 df Au 14.472129 15.304720 13.193064 -0.005134 -0.003791 0.000489 df Au 10.237535 17.768637 15.355537 0.003489 0.004661 0.000747 df Au 16.082381 10.677712 10.968211 0.005355 0.002612 -0.000266 df Au 23.304586 22.479517 13.319458 0.000982 0.000270 -0.000477 df Au 26.865877 20.356875 16.444771 0.003964 0.004595 0.000288 df Au 21.989190 26.418808 10.212938 0.005144 0.002487 0.000580 df Au 27.466597 20.553109 11.149435 -0.004784 0.003824 -0.000333 df Au 13.586672 20.914596 13.201141 -0.001356 0.000066 -0.000590 df S 7.167439 14.863862 16.983465 0.005079 -0.001469 0.000828 df S 31.324747 18.761674 9.574654 -0.004423 -0.002782 -0.000967 df Au 24.235624 16.843556 13.303735 0.005807 -0.003104 0.000347 df Au 20.794810 21.108096 17.856203 -0.001062 -0.008705 0.002184 df S 22.262326 23.630558 21.323441 0.005934 -0.001694 -0.005351 df Au 21.629793 20.333816 8.714092 -0.008016 0.001698 -0.000871 df S 24.411286 21.268040 5.203988 0.001588 0.003471 0.003534 df Au 24.176999 11.955858 15.457205 -0.005189 0.002184 0.000029 df S 21.252705 29.011063 6.557692 -0.002720 -0.000222 0.003520 df S 21.191972 31.016149 17.180247 -0.003747 -0.003365 0.001065 df Au 19.797145 13.277250 13.244831 -0.000232 -0.000905 -0.000264 df S 28.113645 10.793979 17.367864 -0.002130 0.003893 0.001078 df Au 23.881074 12.465940 10.148442 -0.000303 -0.006292 -0.000339 df S 26.625219 11.997534 6.561196 0.001306 0.001679 0.004047 df S 29.185974 19.073214 20.124351 -0.000383 -0.001579 -0.003904 df Au 16.106333 11.217900 16.275622 0.002132 -0.005869 0.000255 df S 13.739260 9.806190 19.886731 -0.001150 0.001834 -0.003917 df S 12.633211 8.247088 9.318996 -0.000537 0.004619 -0.001016 df S 12.942038 29.679284 9.335938 0.004324 -0.002516 -0.000955 df Au 19.842610 16.033828 17.840077 -0.007044 0.004581 0.001434 df S 21.229742 13.347345 21.224290 -0.004748 -0.003438 -0.005572 df Au 18.921363 15.928670 8.672310 0.004809 0.008119 -0.001725 df S 18.366262 13.042062 5.211642 0.005093 -0.003133 0.005357 df Au 13.615821 25.078263 16.309421 -0.005363 0.000549 0.000009 df Au 10.874849 17.812844 10.042734 -0.005409 0.003397 -0.000772 df S 9.146263 15.753960 6.389323 0.000584 -0.001633 0.003529 df S 13.508982 27.793951 19.950600 0.002291 0.000372 -0.003625 df Au 10.329848 12.220426 18.515089 -0.001183 -0.001808 -0.000056 df Au 10.679534 11.906168 7.854752 -0.001747 -0.000749 0.000584 df Au 17.297589 29.601592 18.647438 -0.000945 0.001882 -0.000085 df Au 17.083512 29.534843 7.861802 0.000610 0.002225 0.000267 df Au 28.785964 14.867608 18.882452 0.002656 -0.000206 0.000370 df Au 29.162379 15.245753 8.065537 0.001556 -0.001155 -0.000053 df Au 20.167935 9.479441 7.089240 0.001287 -0.000738 -0.002178 df S 22.125969 5.952537 8.895600 -0.006631 0.002296 0.001664 df Au 20.983608 5.755619 13.131421 0.000844 -0.003553 0.000049 df Au 20.583239 9.459275 19.242231 -0.000593 -0.001453 0.002510 df S 19.875712 5.515118 17.375431 0.005272 0.004580 -0.001442 df Au 26.523227 24.566762 7.237829 -0.000907 0.002004 -0.003186 df S 28.571927 28.010067 9.104410 0.002185 -0.008184 0.002778 df Au 29.154015 27.296550 13.390924 0.002340 0.002468 0.000062 df Au 25.966399 25.133017 19.469763 0.001789 -0.001300 0.002938 df S 29.738062 26.574002 17.678003 -0.007292 0.003225 -0.002393 df Au 10.241553 22.585954 7.045015 -0.001576 -0.001466 -0.002749 df S 6.192611 22.636049 8.821476 0.005460 0.005401 0.002930 df Au 6.512355 23.605930 13.089044 -0.002417 0.000616 -0.000101 df Au 9.852682 21.986782 19.217162 -0.000501 0.001425 0.002827 df S 6.797952 24.591401 17.357767 0.000444 -0.006522 -0.002407 df Au 18.905356 18.889081 13.259463 -0.000251 0.000090 -0.000077 df C 5.694615 15.854515 6.678845 0.000222 0.001180 -0.001350 df C 13.695556 6.457708 6.542890 0.000062 -0.000809 0.000491 df C 5.531339 16.299164 19.686602 -0.001198 0.000068 -0.000584 df C 13.039577 6.446394 19.368041 0.001033 -0.000450 0.001257 df C 3.733174 24.082410 18.885921 0.000953 0.002136 0.000238 df C 4.223646 24.996496 7.225520 -0.000966 -0.002562 -0.000404 df C 14.273869 19.891471 2.803210 0.002120 0.001501 -0.000978 df C 14.532706 21.412703 23.604081 0.000676 -0.002466 0.000995 df C 10.928343 30.058296 19.447815 -0.001094 -0.000723 0.001562 df C 23.199271 31.713751 19.922266 0.000555 0.001163 -0.000578 df C 22.996649 31.967653 7.068534 0.001093 -0.000667 -0.001545 df C 10.805388 29.691761 6.601330 -0.001219 0.000804 0.000590 df C 22.234907 22.706100 2.890620 -0.000322 -0.001484 -0.001190 df C 31.615879 28.623657 7.574977 -0.001642 0.003030 -0.000388 df C 30.794982 29.495613 19.206783 0.002499 -0.002301 0.000131 df C 23.032122 21.230660 23.708381 -0.002682 0.000427 0.001161 df C 32.452623 20.136243 19.638320 -0.000487 0.001170 0.001161 df C 27.629816 8.634985 20.039631 0.000764 -0.001090 -0.000853 df C 28.252716 8.954672 6.872603 -0.001088 -0.000410 -0.001612 df C 32.415726 20.562195 6.815090 0.000933 0.000276 0.000400 df C 20.585767 14.278939 2.845102 -0.002259 0.001356 -0.001300 df C 21.091048 3.085552 7.255384 0.002198 0.000633 -0.000603 df C 21.867892 3.161082 18.945720 -0.002398 0.000037 0.000499 df C 18.775346 13.780586 23.641081 0.002021 0.002147 0.001434 df H 4.901258 14.351378 5.492033 -0.000010 -0.000117 0.000258 df H 5.084486 17.712875 5.994739 0.000024 -0.000119 -0.000284 df H 5.096532 15.607015 8.644739 -0.000037 0.000508 -0.000104 df H 12.067825 5.429385 5.771410 0.000053 -0.000257 0.000132 df H 15.131039 5.117733 7.205184 0.000125 0.000284 0.000120 df H 14.514467 7.702328 5.106197 -0.000269 0.000122 -0.000070 df H 6.862379 16.858488 21.170213 0.000061 -0.000158 0.000082 df H 4.161809 14.923739 20.420002 -0.000290 0.000117 -0.000257 df H 4.544563 17.975700 18.973830 0.000419 0.000176 -0.000109 df H 14.850681 5.465789 19.125509 0.000053 0.000063 -0.000302 df H 11.866852 6.174540 17.684834 -0.000248 0.000155 0.000148 df H 12.053315 5.744210 21.051398 0.000331 -0.000041 0.000168 df H 4.074481 23.865181 20.916897 0.000241 -0.000419 -0.000082 df H 2.763364 22.410811 18.148105 -0.000304 0.000444 -0.000071 df H 2.587397 25.777752 18.545969 0.000460 0.000702 0.000500 df H 2.245615 24.454592 7.535401 0.000056 -0.000758 -0.000511 df H 4.663207 24.916859 5.202554 0.000481 0.000014 0.000115 df H 4.556664 26.907722 7.945671 -0.000523 -0.000142 0.000076 df H 13.157815 18.251992 3.402148 -0.000128 0.000050 -0.000051 df H 16.252836 19.335724 2.532895 -0.000127 -0.000209 0.000408 df H 13.512349 20.682781 1.043171 0.000491 0.000094 -0.000042 df H 15.661123 22.915017 22.734421 0.000235 -0.000109 0.000041 df H 15.756770 20.105696 24.650920 -0.000360 -0.000328 0.000302 df H 13.122884 22.239470 24.877938 -0.000029 0.000376 -0.000261 df H 10.801158 31.247864 21.141554 -0.000227 -0.000371 0.000058 df H 9.183361 28.967109 19.193289 0.000120 -0.000087 -0.000395 df H 11.275767 31.227316 17.775891 0.000350 0.000215 0.000090 df H 22.657599 33.574184 20.662025 0.000314 0.000150 -0.000295 df H 25.157177 31.758762 19.244188 -0.000038 -0.000360 -0.000278 df H 23.006543 30.266745 21.389921 -0.000160 -0.000116 0.000157 df H 22.293172 32.976372 8.733197 -0.000230 0.000234 -0.000027 df H 22.764430 33.134663 5.369990 0.000348 -0.000238 -0.000074 df H 24.991585 31.468390 7.341973 0.000071 -0.000091 0.000403 df H 8.942177 29.103042 7.290842 0.000276 -0.000277 0.000147 df H 11.449202 28.381806 5.134275 0.000227 0.000044 0.000014 df H 10.716119 31.626149 5.858206 -0.000082 -0.000003 0.000144 df H 21.767362 21.214524 1.526102 0.000464 0.000054 -0.000313 df H 23.187579 24.270012 1.924500 -0.000267 0.000269 0.000566 df H 20.516819 23.400467 3.813063 -0.000184 -0.000308 0.000024 df H 31.375119 28.295712 5.544170 -0.000138 -0.000449 0.000119 df H 33.117602 27.403248 8.310601 0.000225 0.000388 0.000132 df H 32.086207 30.613848 7.915421 -0.000612 0.000122 -0.000466 df H 29.842742 31.164998 18.437998 0.000250 0.000390 -0.000078 df H 32.840338 29.639316 18.900853 0.000145 -0.000475 0.000382 df H 30.395885 29.326917 21.231786 -0.000679 0.000027 -0.000180 df H 21.358454 20.022999 23.905011 0.000005 -0.000089 -0.000421 df H 23.425692 22.203583 25.496992 -0.000407 0.000026 0.000065 df H 24.660495 20.086008 23.133010 0.000305 0.000256 -0.000016 df H 32.396959 22.190330 19.357844 -0.000085 -0.000025 -0.000351 df H 33.297511 19.222603 17.983984 0.000146 -0.000428 0.000108 df H 33.530566 19.669034 21.347247 -0.000103 0.000470 0.000248 df H 27.541944 6.722654 19.242892 0.000210 0.000097 -0.000017 df H 25.870923 9.062499 21.047999 -0.000315 -0.000258 -0.000232 df H 29.253908 8.787207 21.320239 -0.000152 0.000193 0.000155 df H 28.702093 8.539151 8.849593 -0.000422 -0.000332 0.000069 df H 29.986288 9.031157 5.740043 0.000142 0.000123 0.000227 df H 26.969082 7.507157 6.131699 0.000132 0.000103 -0.000367 df H 32.846328 22.480114 7.470419 -0.000250 -0.000078 0.000128 df H 30.964240 20.642822 5.340901 -0.000004 -0.000127 -0.000062 df H 34.134456 19.655305 6.089316 0.000073 0.000058 0.000121 df H 22.551372 14.056146 3.463676 0.000108 -0.000243 0.000012 df H 20.155899 16.290847 2.599249 0.000184 -0.000026 0.000354 df H 20.267696 13.259663 1.066900 -0.000312 0.000278 -0.000112 df H 19.054547 3.087943 6.887054 0.000132 0.000227 -0.000703 df H 21.598408 1.457794 8.433336 -0.000213 0.000161 0.000348 df H 22.137114 3.004073 5.467201 0.000770 -0.000178 0.000407 df H 23.799666 3.848109 19.221283 -0.000233 -0.000016 0.000650 df H 21.880276 1.451946 17.773823 0.000139 0.000138 -0.000393 df H 20.990030 2.749837 20.778244 -0.000482 -0.000358 -0.000329 df H 19.286330 15.493810 24.691165 0.000383 -0.000211 0.000217 df H 18.789650 12.144032 24.912001 -0.000294 -0.000205 -0.000336 df H 16.900057 13.992847 22.788599 0.000112 0.000148 0.000010 df binding energy -20.7667781Ha -565.09302eV -13031.610kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.4262367Ha Electrostatic = -3.6209165Ha Exchange-correlation = 7.3496392Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3751863Ha ===================== Total DFT-D energy = -18978.9491882Ha Total Energy Binding E Time Iter Ef -18978.949188Ha -20.7667781Ha 7.1m 15 Df binding energy extrapolated to T=0K -20.7667781 Ha -565.09302 eV Evaluating last optimization step: Predicted energy change = -0.003887 Ha Actual energy change = -0.007303 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.419012 10.262634 9.425158 2 S 6.828967 10.318604 11.221787 3 Au 8.690448 10.819689 4.593017 4 S 7.537944 11.851161 2.754318 5 Au 9.524656 12.971807 7.020521 6 Au 11.750751 14.245664 8.222102 7 Au 7.011736 13.483570 5.818938 8 Au 7.658321 8.098909 6.981469 9 Au 5.417470 9.402758 8.125800 10 Au 8.510429 5.650402 5.804127 11 Au 12.332256 11.895648 7.048354 12 Au 14.216810 10.772394 8.702198 13 Au 11.636178 13.980231 5.404454 14 Au 14.534697 10.876237 5.900027 15 Au 7.189757 11.067527 6.985743 16 S 3.792845 7.865617 8.987263 17 S 16.576342 9.928250 5.066689 18 Au 12.824940 8.913226 7.040033 19 Au 11.004140 11.169924 9.449096 20 S 11.780715 12.504753 11.283879 21 Au 11.445994 10.760192 4.611299 22 S 12.917896 11.254562 2.753832 23 Au 12.793917 6.326768 8.179601 24 S 11.246447 15.351993 3.470181 25 S 11.214309 16.413039 9.091395 26 Au 10.476198 7.026018 7.008863 27 S 14.877100 5.711928 9.190678 28 Au 12.637320 6.596692 5.370324 29 S 14.089459 6.348821 3.472035 30 S 15.444552 10.093110 10.649348 31 Au 8.523104 5.936257 8.612688 32 S 7.270503 5.189212 10.523605 33 S 6.685207 4.364171 4.931400 34 S 6.848631 15.705601 4.940366 35 Au 10.500257 8.484736 9.440562 36 S 11.234296 7.063111 11.231411 37 Au 10.012754 8.429089 4.589189 38 S 9.719007 6.901562 2.757882 39 Au 7.205182 13.270845 8.630574 40 Au 5.754722 9.426151 5.314386 41 S 4.839994 8.336637 3.381084 42 S 7.148645 14.707925 10.557403 43 Au 5.466320 6.466771 9.797763 44 Au 5.651366 6.300473 4.156556 45 Au 9.153490 15.664488 9.867799 46 Au 9.040205 15.629166 4.160287 47 Au 15.232876 7.867600 9.992163 48 Au 15.432067 8.067705 4.268099 49 Au 10.672412 5.016304 3.751464 50 S 11.708558 3.149947 4.707349 51 Au 11.104047 3.045743 6.948849 52 Au 10.892181 5.005633 10.182550 53 S 10.517774 2.918475 9.194682 54 Au 14.035487 13.000170 3.830094 55 S 15.119613 14.822289 4.817846 56 Au 15.427641 14.444712 7.086172 57 Au 13.740827 13.299820 10.302955 58 S 15.736705 14.062356 9.354796 59 Au 5.419596 11.951972 3.728061 60 S 3.276989 11.978481 4.668124 61 Au 3.446190 12.491720 6.926424 62 Au 5.213815 11.634904 10.169284 63 S 3.597321 13.013209 9.185335 64 Au 10.004283 9.995671 7.016606 65 C 3.013460 8.389848 3.534293 66 C 7.247376 3.417272 3.462348 67 C 2.927059 8.625146 10.417701 68 C 6.900247 3.411285 10.249126 69 C 1.975511 12.743862 9.993999 70 C 2.235057 13.227576 3.823580 71 C 7.553406 10.526113 1.483395 72 C 7.690377 11.331114 12.490742 73 C 5.783030 15.906165 10.291340 74 C 12.276525 16.782194 10.542409 75 C 12.169302 16.916553 3.740507 76 C 5.717965 15.712203 3.493273 77 C 11.766206 12.015551 1.529650 78 C 16.730403 15.146987 4.008505 79 C 16.296002 15.608406 10.163792 80 C 12.188074 11.234782 12.545935 81 C 17.173188 10.655641 10.392151 82 C 14.621069 4.569437 10.604516 83 C 14.950693 4.738609 3.636825 84 C 17.153663 10.881045 3.606390 85 C 10.893519 7.556089 1.505563 86 C 11.160902 1.632804 3.839384 87 C 11.571990 1.672773 10.025644 88 C 9.935485 7.292372 12.510321 89 H 2.593634 7.594422 2.906259 90 H 2.690594 9.373250 3.172279 91 H 2.696969 8.258877 4.574599 92 H 6.386018 2.873107 3.054099 93 H 8.007001 2.708188 3.812819 94 H 7.680725 4.075896 2.702083 95 H 3.631415 8.921128 11.202794 96 H 2.202334 7.897302 10.805800 97 H 2.404879 9.512331 10.040518 98 H 7.858642 2.892371 10.120784 99 H 6.279668 3.267426 9.358411 100 H 6.378340 3.039705 11.139920 101 H 2.156122 12.628910 11.068745 102 H 1.462309 11.859291 9.603564 103 H 1.369191 13.640999 9.814104 104 H 1.188328 12.940813 3.987562 105 H 2.467663 13.185434 2.753073 106 H 2.411283 14.238953 4.204668 107 H 6.962816 9.658538 1.800339 108 H 8.600631 10.232024 1.340350 109 H 7.150427 10.944856 0.552022 110 H 8.287509 12.126105 12.030538 111 H 8.338124 10.639476 13.044705 112 H 6.944331 11.768621 13.164838 113 H 5.715727 16.535657 11.187629 114 H 4.859625 15.328734 10.156651 115 H 5.966879 16.524784 9.406597 116 H 11.989885 17.766693 10.933873 117 H 13.312605 16.806013 10.183586 118 H 12.174538 16.016472 11.319058 119 H 11.797039 17.450344 4.621409 120 H 12.046417 17.534108 2.841677 121 H 13.224977 16.652355 3.885205 122 H 4.731996 15.400667 3.858147 123 H 6.058657 15.019005 2.716942 124 H 5.670726 16.735837 3.100029 125 H 11.518792 11.226243 0.807578 126 H 12.270338 12.843137 1.018401 127 H 10.857033 12.382994 2.017786 128 H 16.602998 14.973446 2.933848 129 H 17.525081 14.501174 4.397781 130 H 16.979289 16.200151 4.188660 131 H 15.792099 16.491807 9.756969 132 H 17.378358 15.684451 10.001901 133 H 16.084809 15.519136 11.235377 134 H 11.302407 10.595715 12.649987 135 H 12.396343 11.749630 13.492427 136 H 13.049772 10.629058 12.241462 137 H 17.143733 11.742617 10.243730 138 H 17.620284 10.172163 9.516714 139 H 17.743611 10.408405 11.296476 140 H 14.574569 3.557475 10.182900 141 H 13.690303 4.795668 11.138121 142 H 15.480502 4.649990 11.282184 143 H 15.188494 4.518724 4.683003 144 H 15.868060 4.779082 3.037500 145 H 14.271423 3.972616 3.244756 146 H 17.381528 11.895964 3.953175 147 H 16.385570 10.923711 2.826283 148 H 18.063176 10.401140 3.222327 149 H 11.933672 7.438192 1.832898 150 H 10.666042 8.620745 1.375463 151 H 10.725203 7.016711 0.564579 152 H 10.083232 1.634069 3.644472 153 H 11.429386 0.771431 4.462729 154 H 11.714456 1.589687 2.893118 155 H 12.594241 2.036332 10.171465 156 H 11.578543 0.768337 9.405502 157 H 11.107446 1.455151 10.995373 158 H 10.205886 8.198971 13.066002 159 H 9.943055 6.426345 13.182863 160 H 8.943125 7.404696 12.059207 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.010182 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2572 primitive internals Geometry optimization: predicted energy change is -0.002970 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.209480 Norm of Displacement of Cartesian Coordinates: 0.625016 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 15 -18978.9491882 -0.0073035 0.009807 0.082144 Step 15 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.730346E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.980697E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.821439E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.576864Ha -20.3944539Ha 1.45E-02 7.2m 1 Ef -18978.572841Ha -20.3904307Ha 1.14E-02 7.3m 2 Ef -18978.580459Ha -20.3980490Ha 2.41E-03 7.3m 3 Ef -18978.579836Ha -20.3974257Ha 1.19E-03 7.3m 4 Ef -18978.579729Ha -20.3973186Ha 7.67E-04 7.3m 5 Ef -18978.579693Ha -20.3972833Ha 4.41E-04 7.3m 6 Ef -18978.579709Ha -20.3972985Ha 8.92E-05 7.4m 7 Ef -18978.579724Ha -20.3973139Ha 3.88E-05 7.4m 8 Ef -18978.579727Ha -20.3973169Ha 1.79E-05 7.4m 9 Ef -18978.579728Ha -20.3973182Ha 1.08E-05 7.4m 10 Ef -18978.579729Ha -20.3973193Ha 6.07E-06 7.4m 11 Ef -18978.579731Ha -20.3973206Ha 2.34E-06 7.4m 12 Ef -18978.579731Ha -20.3973211Ha 1.03E-06 7.5m 13 Ef -18978.579731Ha -20.3973213Ha 5.89E-07 7.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16248Ha -4.421eV Energy of Lowest Unoccupied Molecular Orbital: -0.11302Ha -3.075eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.904954 19.385650 17.810636 0.007563 0.004335 0.002844 df S 12.912618 19.492515 21.219875 -0.001032 0.005052 -0.004946 df Au 16.425366 20.459227 8.675829 0.002412 -0.008304 -0.001893 df S 14.251485 22.413731 5.196249 -0.004598 -0.003092 0.004731 df Au 18.000203 24.515178 13.266484 -0.001138 0.006468 0.000054 df Au 22.204847 26.923201 15.542521 0.001772 -0.004688 0.000832 df Au 13.253867 25.485090 10.990606 -0.000032 -0.004903 -0.000503 df Au 14.472003 15.305925 13.188916 -0.005132 -0.003748 0.000475 df Au 10.235029 17.767275 15.351984 0.003299 0.004479 0.000993 df Au 16.081083 10.679234 10.960440 0.005181 0.002474 -0.000583 df Au 23.304193 22.479501 13.320980 0.000833 0.000201 -0.000445 df Au 26.866217 20.352822 16.451197 0.004174 0.004719 0.000639 df Au 21.991433 26.421091 10.209922 0.005467 0.002688 0.000064 df Au 27.469286 20.552149 11.149255 -0.004619 0.003706 -0.000655 df Au 13.588981 20.915999 13.198570 -0.001187 0.000006 -0.000687 df S 7.164901 14.865999 16.991347 0.004761 -0.001662 0.000836 df S 31.326438 18.762399 9.564061 -0.004018 -0.002846 -0.000747 df Au 24.235765 16.844758 13.303592 0.005798 -0.003092 0.000340 df Au 20.789849 21.116690 17.857763 -0.000644 -0.008440 0.002102 df S 22.253271 23.638277 21.332522 0.005480 -0.001359 -0.004993 df Au 21.635272 20.331216 8.712466 -0.007639 0.002065 -0.001067 df S 24.402786 21.269633 5.194024 0.001316 0.003189 0.003389 df Au 24.178904 11.956624 15.456998 -0.004916 0.002118 0.000291 df S 21.264233 29.009028 6.546324 -0.002466 -0.000460 0.003044 df S 21.193828 31.014054 17.201407 -0.003825 -0.003162 0.000805 df Au 19.796499 13.280127 13.242666 -0.000219 -0.000797 -0.000268 df S 28.106871 10.789375 17.384067 -0.002057 0.003848 0.001133 df Au 23.883977 12.468825 10.144273 -0.000118 -0.006479 -0.000556 df S 26.619082 11.998936 6.547860 0.001098 0.001695 0.003563 df S 29.180268 19.071820 20.139897 -0.000551 -0.001486 -0.003303 df Au 16.101019 11.218054 16.274356 0.002089 -0.006124 0.000551 df S 13.738356 9.803822 19.891788 -0.001094 0.001948 -0.003306 df S 12.636931 8.250984 9.293303 -0.000730 0.004323 -0.000823 df S 12.946289 29.680328 9.315777 0.004109 -0.002220 -0.000792 df Au 19.850666 16.034552 17.840891 -0.007166 0.004050 0.001522 df S 21.232379 13.355193 21.236437 -0.003943 -0.003198 -0.005215 df Au 18.913205 15.928752 8.667089 0.005023 0.007660 -0.001774 df S 18.361628 13.050692 5.194862 0.004424 -0.003111 0.005035 df Au 13.616001 25.082295 16.310578 -0.005614 0.000712 0.000408 df Au 10.877354 17.813074 10.035098 -0.005643 0.003389 -0.000981 df S 9.156426 15.766926 6.367944 0.000732 -0.001346 0.003118 df S 13.502280 27.792091 19.959578 0.002216 0.000171 -0.003096 df Au 10.347745 12.238831 18.508844 -0.000947 -0.001649 -0.000253 df Au 10.716705 11.928602 7.830150 -0.001554 -0.000551 0.000483 df Au 17.302779 29.572045 18.651454 -0.000803 0.001654 -0.000148 df Au 17.093021 29.506567 7.858188 0.000652 0.001970 0.000418 df Au 28.759995 14.873223 18.879382 0.002529 -0.000105 0.000029 df Au 29.134088 15.264874 8.053480 0.001282 -0.001146 -0.000133 df Au 20.153864 9.491306 7.095822 0.000872 -0.000710 -0.002028 df S 22.141615 5.978335 8.906840 -0.005570 0.002491 0.001511 df Au 20.954039 5.802667 13.133461 0.000353 -0.003221 -0.000041 df Au 20.582263 9.479568 19.224623 -0.000527 -0.001117 0.002095 df S 19.846184 5.527150 17.377850 0.004821 0.004340 -0.001400 df Au 26.501843 24.566313 7.251976 -0.000622 0.001799 -0.002766 df S 28.520276 28.041108 9.100197 0.001405 -0.006918 0.002703 df Au 29.116655 27.264657 13.376977 0.001950 0.002068 -0.000006 df Au 25.948995 25.129171 19.442699 0.001334 -0.000790 0.002591 df S 29.747973 26.517439 17.656255 -0.006153 0.002596 -0.002582 df Au 10.254590 22.595301 7.061796 -0.001363 -0.000910 -0.002608 df S 6.199197 22.584530 8.838106 0.004902 0.004169 0.002935 df Au 6.551797 23.584237 13.099593 -0.002160 0.000664 -0.000192 df Au 9.872707 21.981337 19.207111 -0.000481 0.001159 0.002562 df S 6.832788 24.617251 17.360280 0.000625 -0.005539 -0.002397 df Au 18.905452 18.890739 13.258194 -0.000248 0.000115 -0.000045 df C 5.705745 15.809541 6.687363 0.000371 0.001029 -0.001173 df C 13.704287 6.483183 6.504763 0.000003 -0.000641 0.000421 df C 5.559120 16.295008 19.716084 -0.000920 0.000035 -0.000586 df C 13.002805 6.457134 19.336384 0.000970 -0.000212 0.001007 df C 3.770270 24.064182 18.881013 0.001181 0.001694 0.000361 df C 4.245018 24.982448 7.277274 -0.000671 -0.002186 -0.000446 df C 14.235080 19.889019 2.814340 0.001748 0.001200 -0.000693 df C 14.542126 21.456065 23.577419 0.000571 -0.002074 0.000897 df C 10.952716 30.084103 19.422527 -0.000897 -0.000560 0.001144 df C 23.176625 31.678074 19.970144 0.000462 0.000842 -0.000576 df C 22.968526 31.983344 7.090004 0.000890 -0.000664 -0.001283 df C 10.840180 29.675897 6.557219 -0.000950 0.000654 0.000409 df C 22.222813 22.740708 2.905249 -0.000236 -0.001256 -0.000957 df C 31.579520 28.590607 7.575007 -0.001857 0.002382 -0.000477 df C 30.762683 29.459880 19.176393 0.001617 -0.002073 0.000283 df C 23.075681 21.229224 23.692162 -0.002150 0.000328 0.001080 df C 32.457121 20.094474 19.632502 -0.000450 0.001051 0.001018 df C 27.603973 8.666013 20.081192 0.000590 -0.000809 -0.000700 df C 28.289067 8.983358 6.904110 -0.000949 -0.000203 -0.001306 df C 32.398310 20.558517 6.793775 0.000726 0.000175 0.000360 df C 20.631080 14.268328 2.864926 -0.002272 0.001193 -0.001120 df C 21.070721 3.100868 7.304534 0.001863 0.000504 -0.000418 df C 21.888801 3.193658 18.918285 -0.002253 -0.000124 0.000463 df C 18.729232 13.759223 23.609507 0.001860 0.001789 0.001389 df H 4.927504 14.303969 5.493516 -0.000020 -0.000151 0.000229 df H 5.058761 17.663670 6.025515 0.000014 -0.000130 -0.000322 df H 5.129746 15.533047 8.656313 -0.000096 0.000436 -0.000024 df H 12.075408 5.468780 5.717784 0.000104 -0.000269 0.000173 df H 15.132278 5.130566 7.157542 0.000116 0.000304 0.000043 df H 14.533445 7.737181 5.082174 -0.000200 0.000134 -0.000071 df H 6.906557 16.853069 21.185136 0.000042 -0.000171 0.000119 df H 4.201505 14.915348 20.463409 -0.000319 0.000096 -0.000269 df H 4.559210 17.971134 19.020520 0.000379 0.000199 -0.000095 df H 14.803141 5.458124 19.090462 -0.000026 0.000084 -0.000355 df H 11.833351 6.214126 17.646278 -0.000275 -0.000001 0.000188 df H 12.002055 5.748614 21.008456 0.000324 -0.000054 0.000170 df H 4.107058 23.853203 20.913481 0.000209 -0.000393 -0.000051 df H 2.829191 22.378298 18.138982 -0.000343 0.000525 -0.000098 df H 2.598889 25.740927 18.536339 0.000325 0.000710 0.000488 df H 2.263038 24.459918 7.596827 -0.000023 -0.000715 -0.000441 df H 4.667260 24.921364 5.249947 0.000462 0.000027 0.000149 df H 4.604508 26.880795 8.017891 -0.000486 -0.000237 0.000158 df H 13.115185 18.262286 3.440210 -0.000163 0.000016 -0.000032 df H 16.206490 19.317231 2.522123 -0.000116 -0.000218 0.000307 df H 13.455515 20.670890 1.057584 0.000518 0.000163 -0.000135 df H 15.653041 22.951429 22.674661 0.000216 -0.000112 -0.000104 df H 15.785161 20.177183 24.636506 -0.000348 -0.000364 0.000263 df H 13.135649 22.293385 24.848000 0.000013 0.000378 -0.000245 df H 10.828772 31.286903 21.107478 -0.000204 -0.000358 0.000078 df H 9.195905 29.013239 19.163633 0.000131 -0.000071 -0.000412 df H 11.324153 31.238541 17.745984 0.000274 0.000140 0.000243 df H 22.625449 33.528302 20.728588 0.000325 0.000171 -0.000290 df H 25.142178 31.733581 19.315884 -0.000011 -0.000338 -0.000159 df H 22.970198 30.213744 21.418138 -0.000134 -0.000039 0.000124 df H 22.244176 32.969111 8.759253 -0.000244 0.000263 -0.000041 df H 22.729257 33.161707 5.400180 0.000398 -0.000255 -0.000121 df H 24.968276 31.507347 7.368280 0.000123 -0.000072 0.000444 df H 8.967155 29.095007 7.226878 0.000296 -0.000305 0.000133 df H 11.497592 28.356188 5.105009 0.000195 0.000043 0.000036 df H 10.762176 31.605572 5.800297 -0.000155 0.000010 0.000177 df H 21.735760 21.263191 1.532288 0.000490 0.000037 -0.000280 df H 23.179170 24.305961 1.944143 -0.000252 0.000355 0.000464 df H 20.514645 23.438200 3.843334 -0.000221 -0.000319 0.000000 df H 31.338326 28.267776 5.543501 -0.000077 -0.000358 0.000115 df H 33.053107 27.340649 8.316760 0.000303 0.000425 0.000143 df H 32.090321 30.571201 7.915027 -0.000562 0.000101 -0.000496 df H 29.786275 31.109947 18.398642 0.000364 0.000175 -0.000169 df H 32.805633 29.632373 18.867474 0.000198 -0.000561 0.000423 df H 30.370268 29.295198 21.203167 -0.000553 0.000084 -0.000089 df H 21.414003 20.009103 23.911353 0.000057 -0.000075 -0.000485 df H 23.493440 22.194154 25.479559 -0.000486 -0.000041 0.000040 df H 24.700705 20.096396 23.085840 0.000254 0.000226 0.000025 df H 32.426422 22.149168 19.353336 -0.000079 -0.000048 -0.000306 df H 33.279650 19.171582 17.972472 0.000144 -0.000419 0.000102 df H 33.540261 19.611852 21.333559 -0.000102 0.000403 0.000194 df H 27.507979 6.743495 19.309185 0.000296 -0.000034 -0.000125 df H 25.845592 9.116073 21.080094 -0.000300 -0.000272 -0.000213 df H 29.225753 8.825553 21.363867 -0.000164 0.000162 0.000151 df H 28.744743 8.605517 8.887148 -0.000450 -0.000355 0.000048 df H 30.021705 9.067391 5.770579 0.000169 0.000152 0.000240 df H 27.026738 7.506035 6.186063 0.000180 0.000125 -0.000436 df H 32.839797 22.476756 7.441035 -0.000250 -0.000047 0.000099 df H 30.934884 20.640992 5.331684 0.000012 -0.000120 -0.000072 df H 34.108733 19.646690 6.054325 0.000152 0.000048 0.000132 df H 22.584120 14.035401 3.518586 0.000346 -0.000289 0.000108 df H 20.218882 16.282403 2.605376 0.000203 -0.000021 0.000323 df H 20.339776 13.246250 1.083859 -0.000112 0.000322 -0.000085 df H 19.030650 3.114154 6.960284 0.000211 0.000236 -0.000642 df H 21.580096 1.479717 8.490792 -0.000279 0.000120 0.000316 df H 22.094145 2.995693 5.504197 0.000779 -0.000183 0.000422 df H 23.816310 3.903753 19.160878 -0.000192 0.000030 0.000659 df H 21.901797 1.482388 17.749752 0.000176 0.000131 -0.000298 df H 21.045440 2.775974 20.766011 -0.000455 -0.000404 -0.000263 df H 19.204186 15.473266 24.675205 0.000291 -0.000282 0.000149 df H 18.731581 12.118977 24.875573 -0.000307 -0.000144 -0.000345 df H 16.868905 13.960616 22.721992 -0.000002 0.000176 -0.000074 df binding energy -20.7723755Ha -565.24534eV -13035.123kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.4914045Ha Electrostatic = -3.5616488Ha Exchange-correlation = 7.3498097Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3750542Ha ===================== Total DFT-D energy = -18978.9547855Ha Total Energy Binding E Time Iter Ef -18978.954786Ha -20.7723755Ha 7.6m 15 Df binding energy extrapolated to T=0K -20.7723755 Ha -565.24534 eV Evaluating last optimization step: Predicted energy change = -0.002970 Ha Actual energy change = -0.005597 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.416539 10.258444 9.424983 2 S 6.833063 10.314995 11.229074 3 Au 8.691929 10.826556 4.591051 4 S 7.541561 11.860835 2.749736 5 Au 9.525297 12.972874 7.020321 6 Au 11.750299 14.247144 8.224748 7 Au 7.013645 13.486129 5.815978 8 Au 7.658254 8.099547 6.979274 9 Au 5.416144 9.402037 8.123920 10 Au 8.509743 5.651207 5.800015 11 Au 12.332048 11.895639 7.049159 12 Au 14.216990 10.770250 8.705599 13 Au 11.637365 13.981439 5.402858 14 Au 14.536120 10.875729 5.899932 15 Au 7.190979 11.068270 6.984382 16 S 3.791502 7.866748 8.991434 17 S 16.577237 9.928634 5.061083 18 Au 12.825015 8.913862 7.039958 19 Au 11.001514 11.174471 9.449921 20 S 11.775924 12.508838 11.288684 21 Au 11.448893 10.758816 4.610438 22 S 12.913398 11.255405 2.748559 23 Au 12.794925 6.327173 8.179491 24 S 11.252547 15.350917 3.464166 25 S 11.215291 16.411931 9.102593 26 Au 10.475856 7.027540 7.007717 27 S 14.873516 5.709492 9.199252 28 Au 12.638856 6.598218 5.368118 29 S 14.086212 6.349563 3.464978 30 S 15.441533 10.092373 10.657574 31 Au 8.520292 5.936338 8.612019 32 S 7.270025 5.187959 10.526281 33 S 6.687176 4.366233 4.917804 34 S 6.850881 15.706153 4.929697 35 Au 10.504520 8.485120 9.440993 36 S 11.235691 7.067264 11.237839 37 Au 10.008437 8.429133 4.586426 38 S 9.716555 6.906129 2.749003 39 Au 7.205277 13.272979 8.631186 40 Au 5.756048 9.426273 5.310345 41 S 4.845372 8.343498 3.369771 42 S 7.145099 14.706941 10.562154 43 Au 5.475791 6.476511 9.794459 44 Au 5.671036 6.312344 4.143537 45 Au 9.156236 15.648852 9.869924 46 Au 9.045237 15.614203 4.158374 47 Au 15.219134 7.870571 9.990539 48 Au 15.417096 8.077824 4.261718 49 Au 10.664966 5.022583 3.754947 50 S 11.716838 3.163599 4.713297 51 Au 11.088400 3.070639 6.949928 52 Au 10.891665 5.016371 10.173232 53 S 10.502148 2.924842 9.195962 54 Au 14.024171 12.999933 3.837580 55 S 15.092280 14.838716 4.815617 56 Au 15.407871 14.427835 7.078791 57 Au 13.731617 13.297785 10.288633 58 S 15.741949 14.032424 9.343288 59 Au 5.426495 11.956919 3.736942 60 S 3.280474 11.951219 4.676924 61 Au 3.467062 12.480241 6.932006 62 Au 5.224412 11.632022 10.163966 63 S 3.615756 13.026888 9.186664 64 Au 10.004334 9.996549 7.015934 65 C 3.019350 8.366049 3.538800 66 C 7.251996 3.430753 3.442172 67 C 2.941760 8.622947 10.433302 68 C 6.880788 3.416968 10.232374 69 C 1.995141 12.734217 9.991402 70 C 2.246367 13.220142 3.850967 71 C 7.532880 10.524816 1.489285 72 C 7.695362 11.354061 12.476633 73 C 5.795928 15.919822 10.277959 74 C 12.264542 16.763315 10.567745 75 C 12.154421 16.924857 3.751869 76 C 5.736376 15.703808 3.469931 77 C 11.759806 12.033864 1.537392 78 C 16.711162 15.129498 4.008521 79 C 16.278911 15.589497 10.147710 80 C 12.211125 11.234022 12.537352 81 C 17.175569 10.633537 10.389073 82 C 14.607394 4.585857 10.626509 83 C 14.969929 4.753788 3.653497 84 C 17.144447 10.879099 3.595111 85 C 10.917497 7.550474 1.516054 86 C 11.150145 1.640909 3.865393 87 C 11.583055 1.690011 10.011125 88 C 9.911083 7.281067 12.493613 89 H 2.607523 7.569335 2.907044 90 H 2.676981 9.347212 3.188565 91 H 2.714545 8.219734 4.580724 92 H 6.390031 2.893954 3.025721 93 H 8.007657 2.714978 3.787608 94 H 7.690768 4.094340 2.689370 95 H 3.654793 8.918260 11.210691 96 H 2.223341 7.892862 10.828770 97 H 2.412630 9.509914 10.065226 98 H 7.833485 2.888315 10.102237 99 H 6.261940 3.288374 9.338008 100 H 6.351214 3.042036 11.117196 101 H 2.173362 12.622572 11.066938 102 H 1.497143 11.842085 9.598736 103 H 1.375273 13.621512 9.809008 104 H 1.197548 12.943631 4.020068 105 H 2.469808 13.187818 2.778152 106 H 2.436601 14.224704 4.242885 107 H 6.940257 9.663985 1.820481 108 H 8.576105 10.222239 1.334650 109 H 7.120352 10.938564 0.559649 110 H 8.283232 12.145373 11.998914 111 H 8.353148 10.677305 13.037077 112 H 6.951086 11.797151 13.148995 113 H 5.730339 16.556316 11.169596 114 H 4.866263 15.353145 10.140958 115 H 5.992483 16.530724 9.390770 116 H 11.972872 17.742413 10.969097 117 H 13.304668 16.792688 10.221526 118 H 12.155305 15.988425 11.333990 119 H 11.771111 17.446502 4.635197 120 H 12.027805 17.548420 2.857652 121 H 13.212642 16.672970 3.899126 122 H 4.745214 15.396415 3.824299 123 H 6.084264 15.005448 2.701455 124 H 5.695098 16.724949 3.069385 125 H 11.502069 11.251996 0.810852 126 H 12.265889 12.862160 1.028796 127 H 10.855883 12.402961 2.033805 128 H 16.583528 14.958663 2.933494 129 H 17.490951 14.468049 4.401040 130 H 16.981467 16.177583 4.188452 131 H 15.762218 16.462675 9.736142 132 H 17.359993 15.680777 9.984237 133 H 16.071254 15.502351 11.220233 134 H 11.331803 10.588361 12.653343 135 H 12.432193 11.744640 13.483202 136 H 13.071050 10.634555 12.216500 137 H 17.159324 11.720835 10.241345 138 H 17.610832 10.145164 9.510623 139 H 17.748742 10.378145 11.289233 140 H 14.556595 3.568504 10.217981 141 H 13.676898 4.824018 11.155105 142 H 15.465603 4.670281 11.305271 143 H 15.211063 4.553844 4.702876 144 H 15.886802 4.798257 3.053659 145 H 14.301934 3.972023 3.273523 146 H 17.378072 11.894187 3.937626 147 H 16.370036 10.922742 2.821406 148 H 18.049564 10.396581 3.203811 149 H 11.951002 7.427214 1.861955 150 H 10.699372 8.616276 1.378706 151 H 10.763346 7.009614 0.573554 152 H 10.070587 1.647939 3.683224 153 H 11.419695 0.783033 4.493134 154 H 11.691718 1.585252 2.912695 155 H 12.603048 2.065777 10.139500 156 H 11.589932 0.784446 9.392764 157 H 11.136767 1.468982 10.988900 158 H 10.162417 8.188100 13.057556 159 H 9.912326 6.413087 13.163586 160 H 8.926640 7.387640 12.023960 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.008587 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.510226 Norm of Displacement of Cartesian Coordinates: 1.478515 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 16 -18978.9547855 -0.0055974 0.008771 0.199341 Step 16 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.559737E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.877077E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.199341E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.572698Ha -20.3902883Ha 1.48E-02 7.8m 1 Ef -18978.583735Ha -20.4013253Ha 1.16E-02 7.8m 2 Ef -18978.591506Ha -20.4090955Ha 2.54E-03 7.8m 3 Ef -18978.590839Ha -20.4084291Ha 1.22E-03 7.8m 4 Ef -18978.590713Ha -20.4083029Ha 7.03E-04 7.8m 5 Ef -18978.590683Ha -20.4082730Ha 2.92E-04 7.9m 6 Ef -18978.590702Ha -20.4082917Ha 9.90E-05 7.9m 7 Ef -18978.590710Ha -20.4082997Ha 4.54E-05 7.9m 8 Ef -18978.590710Ha -20.4083003Ha 2.14E-05 7.9m 9 Ef -18978.590711Ha -20.4083010Ha 1.22E-05 7.9m 10 Ef -18978.590712Ha -20.4083018Ha 7.75E-06 7.9m 11 Ef -18978.590713Ha -20.4083030Ha 3.85E-06 8.0m 12 Ef -18978.590714Ha -20.4083038Ha 1.94E-06 8.0m 13 Ef -18978.590714Ha -20.4083041Ha 1.01E-06 8.0m 14 Ef -18978.590714Ha -20.4083044Ha 4.72E-07 8.0m 15 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16341Ha -4.447eV Energy of Lowest Unoccupied Molecular Orbital: -0.11228Ha -3.055eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.893348 19.361179 17.809669 0.006435 0.004947 0.002900 df S 12.931811 19.470468 21.255800 -0.001313 0.003188 -0.003943 df Au 16.432517 20.490521 8.666920 0.001572 -0.007947 -0.001699 df S 14.268396 22.455256 5.171545 -0.003033 -0.001721 0.003803 df Au 18.003172 24.516978 13.265586 -0.001178 0.006340 0.000067 df Au 22.202002 26.929757 15.551587 0.001812 -0.004156 0.002030 df Au 13.262109 25.496053 10.980791 0.000018 -0.004478 -0.001277 df Au 14.473005 15.305542 13.180100 -0.005151 -0.003658 0.000422 df Au 10.229374 17.758857 15.344412 0.002873 0.003999 0.001544 df Au 16.076378 10.678286 10.944776 0.004684 0.002223 -0.001165 df Au 23.302352 22.476048 13.323197 0.000386 -0.000115 -0.000433 df Au 26.870332 20.338466 16.462801 0.004656 0.004855 0.001246 df Au 21.994303 26.426477 10.202857 0.006056 0.003093 -0.000888 df Au 27.476264 20.545804 11.147331 -0.004269 0.003463 -0.001463 df Au 13.596348 20.915694 13.193941 -0.000700 -0.000191 -0.000822 df S 7.159172 14.865804 17.012961 0.004043 -0.002228 0.000816 df S 31.330458 18.760524 9.532875 -0.003028 -0.003037 -0.000246 df Au 24.236361 16.844635 13.302206 0.005797 -0.003036 0.000325 df Au 20.778466 21.137649 17.861219 0.000413 -0.007691 0.001790 df S 22.233020 23.657109 21.356858 0.004097 -0.000364 -0.003889 df Au 21.651087 20.320189 8.708804 -0.006617 0.003049 -0.001509 df S 24.389446 21.265746 5.172088 0.000768 0.002271 0.002754 df Au 24.187400 11.954711 15.454040 -0.004196 0.001978 0.000724 df S 21.287369 29.009779 6.520383 -0.001788 -0.000725 0.001821 df S 21.197734 31.009217 17.252357 -0.003727 -0.002470 0.000153 df Au 19.795499 13.285130 13.237976 -0.000196 -0.000464 -0.000261 df S 28.095614 10.772824 17.419874 -0.001800 0.003880 0.001124 df Au 23.892235 12.471299 10.135327 0.000300 -0.006948 -0.000975 df S 26.606177 11.993314 6.517008 0.000489 0.001706 0.002227 df S 29.174691 19.063082 20.172227 -0.001045 -0.001189 -0.001681 df Au 16.088104 11.213735 16.271085 0.002098 -0.006764 0.001143 df S 13.734840 9.788645 19.903467 -0.000990 0.002158 -0.001880 df S 12.642710 8.253732 9.238423 -0.001228 0.003610 -0.000348 df S 12.954495 29.684705 9.273916 0.003802 -0.001460 -0.000524 df Au 19.874301 16.033452 17.843000 -0.007451 0.002596 0.001736 df S 21.236854 13.374979 21.272715 -0.001732 -0.002471 -0.003810 df Au 18.891303 15.924719 8.654342 0.005439 0.006411 -0.001684 df S 18.352615 13.070421 5.149723 0.002622 -0.002610 0.003872 df Au 13.616753 25.091670 16.312862 -0.006136 0.001039 0.001156 df Au 10.882135 17.807973 10.020473 -0.006143 0.003225 -0.001240 df S 9.173253 15.789092 6.323345 0.000901 -0.000820 0.002105 df S 13.484211 27.790635 19.980213 0.002158 -0.000073 -0.001942 df Au 10.392223 12.277537 18.493259 -0.000321 -0.001204 -0.000739 df Au 10.804615 11.976425 7.779374 -0.001004 -0.000078 0.000227 df Au 17.315030 29.497902 18.657990 -0.000539 0.000998 -0.000282 df Au 17.112680 29.437839 7.856451 0.000643 0.001275 0.000870 df Au 28.704293 14.881530 18.866659 0.002206 0.000063 -0.000701 df Au 29.063648 15.307566 8.022856 0.000655 -0.000986 -0.000213 df Au 20.126795 9.518299 7.107864 -0.000026 -0.000691 -0.001694 df S 22.184703 6.037575 8.933597 -0.002626 0.002808 0.001347 df Au 20.882054 5.914227 13.136384 -0.000609 -0.002650 -0.000324 df Au 20.574515 9.529845 19.184986 -0.000478 -0.000295 0.000973 df S 19.766594 5.558636 17.381628 0.003060 0.003422 -0.000882 df Au 26.468364 24.553068 7.291016 0.000032 0.000998 -0.001415 df S 28.422920 28.102544 9.093868 -0.000107 -0.003820 0.001990 df Au 29.038013 27.179124 13.349789 0.001080 0.001412 0.000005 df Au 25.915879 25.121252 19.387514 0.000326 0.000296 0.001684 df S 29.779167 26.390803 17.614768 -0.003224 0.000893 -0.002570 df Au 10.281186 22.617480 7.093105 -0.000664 0.000392 -0.002409 df S 6.209478 22.474055 8.867486 0.002892 0.001315 0.002810 df Au 6.651159 23.526909 13.119185 -0.001417 0.000580 -0.000332 df Au 9.918703 21.959034 19.179969 -0.000248 0.000452 0.001607 df S 6.912728 24.670627 17.362237 0.000844 -0.002954 -0.001813 df Au 18.906431 18.891828 13.255181 -0.000216 0.000192 0.000036 df C 5.730065 15.694374 6.723587 0.000323 0.000577 -0.001069 df C 13.713471 6.528924 6.422617 -0.000358 -0.000226 0.000126 df C 5.628639 16.278879 19.789981 -0.000500 0.000058 -0.000624 df C 12.913641 6.477540 19.253199 0.000851 0.000211 0.001000 df C 3.845441 24.026154 18.846225 0.000880 0.001038 0.000638 df C 4.285651 24.960040 7.400440 0.000161 -0.001625 -0.000338 df C 14.148355 19.879194 2.843057 0.000728 0.000267 -0.000289 df C 14.555519 21.552998 23.518829 0.000804 -0.000961 0.000752 df C 11.011985 30.147379 19.361042 -0.000282 -0.000644 0.000605 df C 23.117640 31.593345 20.084764 0.000165 0.000024 -0.000695 df C 22.891120 32.025511 7.144784 0.000440 -0.000574 -0.000609 df C 10.920773 29.651385 6.460597 -0.000328 0.000299 0.000215 df C 22.198763 22.817377 2.948203 -0.000117 -0.000809 -0.000472 df C 31.520893 28.531313 7.601970 -0.001443 0.000617 -0.000501 df C 30.702151 29.393968 19.083780 -0.000196 -0.001318 0.000415 df C 23.180979 21.230262 23.654765 -0.000966 0.000283 0.000549 df C 32.473540 19.987064 19.609038 -0.000137 0.000396 0.000691 df C 27.549697 8.745065 20.182995 0.000331 -0.000433 -0.000369 df C 28.375186 9.047616 6.989013 -0.000625 -0.000247 -0.000857 df C 32.352797 20.548529 6.737487 0.000333 -0.000017 0.000305 df C 20.731577 14.235507 2.900086 -0.000951 0.000454 -0.000577 df C 21.027695 3.141821 7.415205 0.000901 0.000355 0.000057 df C 21.930417 3.276367 18.841570 -0.000790 -0.000320 0.000254 df C 18.616207 13.717042 23.530698 0.000857 0.000897 0.000717 df H 4.982882 14.184169 5.515726 -0.000001 -0.000220 0.000167 df H 4.995120 17.535551 6.118634 0.000077 0.000131 -0.000341 df H 5.217470 15.351569 8.700038 0.000083 0.000124 0.000289 df H 12.077733 5.551425 5.604040 0.000186 -0.000278 0.000241 df H 15.121007 5.144083 7.053280 0.000294 0.000314 -0.000035 df H 14.567125 7.798897 5.029207 -0.000075 0.000059 -0.000093 df H 7.016790 16.835145 21.220705 0.000022 -0.000214 0.000161 df H 4.302920 14.888353 20.572694 -0.000294 0.000108 -0.000212 df H 4.595952 17.952782 19.137780 0.000276 0.000187 -0.000011 df H 14.687403 5.434029 19.000545 -0.000091 0.000126 -0.000505 df H 11.757854 6.312943 17.543777 -0.000478 -0.000208 -0.000025 df H 11.872960 5.752102 20.893207 0.000374 -0.000130 0.000070 df H 4.158069 23.831890 20.884345 0.000199 -0.000317 -0.000072 df H 2.973281 22.309934 18.090652 -0.000147 0.000663 -0.000294 df H 2.625339 25.662149 18.479047 0.000321 0.000484 0.000448 df H 2.297667 24.480231 7.750791 -0.000149 -0.000576 -0.000275 df H 4.658835 24.945130 5.362387 0.000299 0.000247 0.000056 df H 4.707674 26.826750 8.186296 -0.000543 -0.000322 0.000225 df H 13.023422 18.283324 3.534754 -0.000362 0.000052 0.000113 df H 16.101877 19.271841 2.503494 0.000083 -0.000167 0.000191 df H 13.324437 20.633318 1.093913 0.000422 0.000258 -0.000312 df H 15.622469 23.034812 22.545825 0.000025 -0.000355 -0.000244 df H 15.845624 20.346968 24.606273 -0.000395 -0.000058 0.000219 df H 13.151034 22.408370 24.779362 0.000093 0.000345 -0.000239 df H 10.898563 31.384404 21.022677 -0.000193 -0.000252 0.000163 df H 9.226991 29.126425 19.094466 0.000032 -0.000075 -0.000369 df H 11.440104 31.262861 17.671444 -0.000039 0.000336 0.000275 df H 22.539650 33.416588 20.887918 0.000273 0.000155 -0.000132 df H 25.100310 31.675148 19.488422 -0.000011 -0.000291 0.000195 df H 22.879500 30.086963 21.483034 -0.000071 0.000261 0.000014 df H 22.119849 32.949292 8.827612 -0.000206 0.000258 -0.000260 df H 22.627807 33.234240 5.479851 0.000426 -0.000149 -0.000273 df H 24.901894 31.607399 7.429651 0.000003 -0.000176 0.000515 df H 9.022731 29.093361 7.079124 0.000265 -0.000388 -0.000009 df H 11.606312 28.311255 5.040259 0.000009 0.000114 -0.000029 df H 10.877296 31.571640 5.676294 -0.000284 0.000137 0.000216 df H 21.657006 21.376672 1.556657 0.000550 0.000103 -0.000259 df H 23.165132 24.383313 1.997469 -0.000236 0.000427 0.000349 df H 20.519343 23.524775 3.928919 -0.000350 -0.000346 0.000002 df H 31.292930 28.228468 5.565853 -0.000111 -0.000196 0.000115 df H 32.928959 27.221142 8.362079 -0.000055 0.000522 0.000124 df H 32.106082 30.490150 7.956350 -0.000520 0.000544 -0.000447 df H 29.667379 30.992190 18.277916 0.000822 -0.000215 -0.000203 df H 32.736322 29.632672 18.757747 0.000281 -0.000624 0.000491 df H 30.331392 29.253912 21.116468 -0.000350 0.000093 -0.000117 df H 21.551612 19.978552 23.932279 0.000098 -0.000366 -0.000292 df H 23.659611 22.179894 25.435415 -0.000589 -0.000136 0.000112 df H 24.796152 20.126982 22.974264 0.000205 0.000089 0.000048 df H 32.503440 22.042066 19.332760 -0.000140 -0.000047 -0.000400 df H 33.239114 19.043750 17.934625 0.000162 -0.000250 0.000235 df H 33.570229 19.466354 21.289525 -0.000142 0.000276 0.000042 df H 27.426189 6.797355 19.480392 0.000309 -0.000266 -0.000173 df H 25.796703 9.256870 21.160048 -0.000197 -0.000245 -0.000219 df H 29.169675 8.924010 21.465538 -0.000143 0.000122 0.000145 df H 28.844100 8.769408 8.985384 -0.000374 -0.000076 0.000077 df H 30.105088 9.143263 5.852146 0.000227 0.000191 0.000318 df H 27.164105 7.499340 6.335316 0.000123 0.000281 -0.000368 df H 32.822488 22.466406 7.365863 -0.000242 -0.000039 -0.000021 df H 30.858578 20.637309 5.307637 -0.000009 -0.000048 -0.000087 df H 34.040400 19.624698 5.961344 0.000253 0.000085 0.000166 df H 22.654058 13.981052 3.627184 0.000254 -0.000193 0.000070 df H 20.361207 16.253529 2.605571 0.000232 0.000005 0.000367 df H 20.492187 13.200149 1.118820 -0.000137 0.000371 -0.000044 df H 18.980533 3.182977 7.127165 0.000440 0.000079 -0.000579 df H 21.542877 1.534316 8.617727 -0.000355 0.000062 0.000306 df H 21.995748 2.984369 5.587254 0.000702 -0.000185 0.000304 df H 23.844709 4.040089 19.001533 -0.000447 0.000152 0.000468 df H 21.940390 1.561288 17.679086 0.000195 0.000167 -0.000191 df H 21.172661 2.845899 20.724355 -0.000771 -0.000480 0.000051 df H 19.004845 15.433523 24.628684 0.000289 -0.000436 0.000072 df H 18.585457 12.069870 24.787516 -0.000312 -0.000051 -0.000274 df H 16.797112 13.894977 22.557498 -0.000126 0.000311 -0.000194 df binding energy -20.7827844Ha -565.52858eV -13041.655kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.5915849Ha Electrostatic = -3.4686530Ha Exchange-correlation = 7.3460112Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3744800Ha ===================== Total DFT-D energy = -18978.9651944Ha Total Energy Binding E Time Iter Ef -18978.965194Ha -20.7827844Ha 8.1m 16 Df binding energy extrapolated to T=0K -20.7827844 Ha -565.52858 eV Evaluating last optimization step: Predicted energy change = -0.008587 Ha Actual energy change = -0.010409 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.410398 10.245495 9.424471 2 S 6.843220 10.303328 11.248085 3 Au 8.695713 10.843117 4.586336 4 S 7.550510 11.882810 2.736664 5 Au 9.526868 12.973826 7.019846 6 Au 11.748793 14.250614 8.229545 7 Au 7.018006 13.491930 5.810784 8 Au 7.658784 8.099344 6.974609 9 Au 5.413151 9.397583 8.119913 10 Au 8.507253 5.650706 5.791726 11 Au 12.331074 11.893813 7.050332 12 Au 14.219167 10.762653 8.711739 13 Au 11.638884 13.984289 5.399120 14 Au 14.539813 10.872371 5.898913 15 Au 7.194877 11.068109 6.981933 16 S 3.788471 7.866645 9.002871 17 S 16.579364 9.927642 5.044580 18 Au 12.825330 8.913797 7.039224 19 Au 10.995491 11.185562 9.451750 20 S 11.765207 12.518803 11.301563 21 Au 11.457262 10.752981 4.608501 22 S 12.906339 11.253348 2.736951 23 Au 12.799421 6.326161 8.177926 24 S 11.264791 15.351314 3.450438 25 S 11.217358 16.409371 9.129554 26 Au 10.475327 7.030188 7.005235 27 S 14.867559 5.700733 9.218201 28 Au 12.643226 6.599527 5.363384 29 S 14.079383 6.346588 3.448652 30 S 15.438582 10.087749 10.674683 31 Au 8.513458 5.934053 8.610287 32 S 7.268164 5.179928 10.532461 33 S 6.690234 4.367687 4.888763 34 S 6.855224 15.708469 4.907545 35 Au 10.517027 8.484537 9.442109 36 S 11.238059 7.077734 11.257036 37 Au 9.996847 8.426999 4.579680 38 S 9.711785 6.916569 2.725116 39 Au 7.205676 13.277940 8.632395 40 Au 5.758578 9.423573 5.302606 41 S 4.854276 8.355228 3.346170 42 S 7.135537 14.706171 10.573073 43 Au 5.499327 6.496993 9.786211 44 Au 5.717556 6.337651 4.116668 45 Au 9.162719 15.609618 9.873383 46 Au 9.055640 15.577834 4.157455 47 Au 15.189658 7.874967 9.983806 48 Au 15.379820 8.100415 4.245512 49 Au 10.650641 5.036867 3.761319 50 S 11.739639 3.194947 4.727456 51 Au 11.050307 3.129674 6.951475 52 Au 10.887564 5.042977 10.152257 53 S 10.460031 2.941503 9.197962 54 Au 14.006455 12.992924 3.858239 55 S 15.040761 14.871226 4.812268 56 Au 15.366255 14.382573 7.064404 57 Au 13.714093 13.293594 10.259430 58 S 15.758457 13.965412 9.321334 59 Au 5.440569 11.968655 3.753509 60 S 3.285914 11.892758 4.692472 61 Au 3.519642 12.449904 6.942374 62 Au 5.248752 11.620221 10.149602 63 S 3.658058 13.055133 9.187700 64 Au 10.004853 9.997125 7.014340 65 C 3.032220 8.305105 3.557969 66 C 7.256856 3.454958 3.398703 67 C 2.978547 8.614412 10.472407 68 C 6.833604 3.427767 10.188354 69 C 2.034920 12.714093 9.972993 70 C 2.267869 13.208284 3.916144 71 C 7.486987 10.519616 1.504481 72 C 7.702449 11.405356 12.445628 73 C 5.827292 15.953306 10.245422 74 C 12.233328 16.718478 10.628399 75 C 12.113459 16.947171 3.780857 76 C 5.779024 15.690837 3.418801 77 C 11.747079 12.074436 1.560122 78 C 16.680138 15.098121 4.022789 79 C 16.246879 15.554618 10.098701 80 C 12.266846 11.234571 12.517563 81 C 17.184257 10.576699 10.376656 82 C 14.578672 4.627689 10.680381 83 C 15.015502 4.787792 3.698427 84 C 17.120363 10.873813 3.565325 85 C 10.970678 7.533106 1.534659 86 C 11.127377 1.662580 3.923958 87 C 11.605077 1.733779 9.970529 88 C 9.851273 7.258746 12.451909 89 H 2.636827 7.505939 2.918797 90 H 2.643304 9.279414 3.237842 91 H 2.760966 8.123700 4.603862 92 H 6.391261 2.937688 2.965530 93 H 8.001693 2.722131 3.732435 94 H 7.708591 4.126999 2.661342 95 H 3.713126 8.908775 11.229514 96 H 2.277007 7.878577 10.886601 97 H 2.432073 9.500203 10.127277 98 H 7.772239 2.875565 10.054656 99 H 6.221988 3.340665 9.283767 100 H 6.282900 3.043881 11.056209 101 H 2.200355 12.611293 11.051519 102 H 1.573392 11.805909 9.573161 103 H 1.389270 13.579824 9.778690 104 H 1.215873 12.954380 4.101542 105 H 2.465349 13.200394 2.837653 106 H 2.491194 14.196105 4.332001 107 H 6.891698 9.675119 1.870511 108 H 8.520747 10.198219 1.324792 109 H 7.050989 10.918681 0.578874 110 H 8.267054 12.189498 11.930737 111 H 8.385143 10.767152 13.021079 112 H 6.959227 11.857999 13.112674 113 H 5.767271 16.607911 11.124722 114 H 4.882713 15.413040 10.104356 115 H 6.053842 16.543593 9.351325 116 H 11.927469 17.683297 11.053410 117 H 13.282512 16.761767 10.312829 118 H 12.107310 15.921335 11.368332 119 H 11.705320 17.436014 4.671371 120 H 11.974120 17.586803 2.899812 121 H 13.177515 16.725915 3.931602 122 H 4.774624 15.395544 3.746111 123 H 6.141796 14.981671 2.667190 124 H 5.756017 16.706992 3.003765 125 H 11.460394 11.312048 0.823747 126 H 12.258460 12.903093 1.057015 127 H 10.858369 12.448775 2.079094 128 H 16.559506 14.937862 2.945322 129 H 17.425254 14.404808 4.425022 130 H 16.989807 16.134693 4.210319 131 H 15.699301 16.400361 9.672257 132 H 17.323316 15.680935 9.926172 133 H 16.050681 15.480504 11.174354 134 H 11.404622 10.572194 12.664416 135 H 12.520127 11.737094 13.459842 136 H 13.121558 10.650740 12.157457 137 H 17.200080 11.664159 10.230456 138 H 17.589382 10.077519 9.490595 139 H 17.764600 10.301151 11.265931 140 H 14.513314 3.597005 10.308579 141 H 13.651027 4.898525 11.197415 142 H 15.435927 4.722383 11.359073 143 H 15.263640 4.640571 4.754861 144 H 15.930927 4.838406 3.096822 145 H 14.374625 3.968480 3.352505 146 H 17.368913 11.888710 3.897847 147 H 16.329656 10.920794 2.808680 148 H 18.013404 10.384943 3.154607 149 H 11.988011 7.398454 1.919423 150 H 10.774687 8.600997 1.378809 151 H 10.843998 6.985218 0.592054 152 H 10.044066 1.684359 3.771533 153 H 11.400000 0.811925 4.560305 154 H 11.639649 1.579260 2.956647 155 H 12.618077 2.137923 10.055178 156 H 11.610354 0.826198 9.355369 157 H 11.204089 1.505985 10.966856 158 H 10.056931 8.167069 13.032938 159 H 9.835000 6.387100 13.116989 160 H 8.888649 7.352905 11.936914 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.004589 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2565 primitive internals Geometry optimization: predicted energy change is -0.001077 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.125260 Norm of Displacement of Cartesian Coordinates: 0.379099 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 17 -18978.9651944 -0.0104089 0.005089 0.055621 Step 17 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.104089E-01 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.508901E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.556207E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.591838Ha -20.4094280Ha 1.45E-02 8.2m 1 Ef -18978.585885Ha -20.4034753Ha 1.14E-02 8.2m 2 Ef -18978.593526Ha -20.4111161Ha 2.37E-03 8.3m 3 Ef -18978.592927Ha -20.4105174Ha 1.18E-03 8.3m 4 Ef -18978.592824Ha -20.4104136Ha 7.86E-04 8.3m 5 Ef -18978.592788Ha -20.4103778Ha 5.08E-04 8.3m 6 Ef -18978.592792Ha -20.4103821Ha 8.77E-05 8.3m 7 Ef -18978.592810Ha -20.4103995Ha 3.71E-05 8.4m 8 Ef -18978.592813Ha -20.4104028Ha 1.72E-05 8.4m 9 Ef -18978.592814Ha -20.4104042Ha 1.05E-05 8.4m 10 Ef -18978.592816Ha -20.4104060Ha 3.65E-06 8.4m 11 Ef -18978.592817Ha -20.4104069Ha 1.45E-06 8.4m 12 Ef -18978.592817Ha -20.4104072Ha 7.79E-07 8.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16372Ha -4.455eV Energy of Lowest Unoccupied Molecular Orbital: -0.11215Ha -3.052eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.891349 19.353653 17.810444 0.006173 0.005075 0.002894 df S 12.941456 19.464023 21.268751 -0.001299 0.002580 -0.003565 df Au 16.434153 20.498140 8.664805 0.001421 -0.007970 -0.001856 df S 14.274308 22.451953 5.158163 -0.002613 -0.001300 0.003516 df Au 18.002459 24.517332 13.265087 -0.001182 0.006382 0.000075 df Au 22.199228 26.934473 15.549395 0.001574 -0.003965 0.001821 df Au 13.261141 25.498870 10.981778 0.000131 -0.004270 -0.001106 df Au 14.474296 15.304631 13.180811 -0.005157 -0.003671 0.000413 df Au 10.228466 17.755907 15.344853 0.002787 0.003911 0.001552 df Au 16.075527 10.675260 10.947196 0.004478 0.002216 -0.001107 df Au 23.300498 22.476485 13.321640 0.000251 -0.000204 -0.000582 df Au 26.874255 20.333721 16.458892 0.004767 0.004702 0.001099 df Au 21.992205 26.430965 10.202325 0.006049 0.003123 -0.000799 df Au 27.476849 20.546048 11.144050 -0.004193 0.003395 -0.001540 df Au 13.598175 20.914431 13.194616 -0.000622 -0.000247 -0.000717 df S 7.159614 14.866304 17.025076 0.003906 -0.002340 0.000712 df S 31.329063 18.763312 9.517986 -0.002848 -0.003093 -0.000165 df Au 24.236480 16.846918 13.300419 0.005857 -0.002982 0.000380 df Au 20.774780 21.144647 17.862425 0.000603 -0.007658 0.001902 df S 22.228601 23.651005 21.370985 0.003428 -0.000165 -0.003484 df Au 21.654386 20.316575 8.707119 -0.006455 0.003310 -0.001617 df S 24.383495 21.264325 5.163400 0.000788 0.001826 0.002517 df Au 24.194011 11.960673 15.453707 -0.003875 0.002124 0.000739 df S 21.287592 29.018306 6.518477 -0.001784 -0.000667 0.001491 df S 21.195915 31.012124 17.260108 -0.003651 -0.002235 0.000143 df Au 19.796250 13.287603 13.238292 -0.000196 -0.000404 -0.000257 df S 28.088846 10.745278 17.428086 -0.001888 0.003397 0.000823 df Au 23.892855 12.474203 10.133356 0.000293 -0.006995 -0.001031 df S 26.600942 11.992908 6.509034 0.000336 0.001821 0.001947 df S 29.189486 19.048202 20.161446 -0.000941 -0.000945 -0.001251 df Au 16.087051 11.213157 16.272286 0.002159 -0.006861 0.001132 df S 13.736233 9.783193 19.908079 -0.000994 0.002134 -0.001619 df S 12.644038 8.248068 9.236843 -0.001358 0.003441 -0.000336 df S 12.950984 29.686609 9.268304 0.003778 -0.001263 -0.000575 df Au 19.883872 16.035188 17.844298 -0.007490 0.002325 0.001791 df S 21.239473 13.385855 21.286356 -0.001310 -0.002278 -0.003421 df Au 18.883909 15.923471 8.651768 0.005478 0.006153 -0.001683 df S 18.351738 13.077998 5.137074 0.002284 -0.002359 0.003520 df Au 13.615192 25.095117 16.311144 -0.006208 0.001098 0.001064 df Au 10.880671 17.803059 10.022740 -0.006206 0.003107 -0.001144 df S 9.167237 15.784292 6.325131 0.001051 -0.000834 0.001789 df S 13.475834 27.796824 19.979204 0.002174 -0.000054 -0.001694 df Au 10.403002 12.284433 18.495124 -0.000232 -0.001102 -0.000806 df Au 10.819538 11.978891 7.779751 -0.000842 -0.000005 0.000225 df Au 17.314396 29.485706 18.654181 -0.000630 0.000882 -0.000417 df Au 17.111904 29.427209 7.860001 0.000636 0.001127 0.000981 df Au 28.699931 14.864095 18.856866 0.001991 -0.000090 -0.000666 df Au 29.045366 15.319726 8.011576 0.000537 -0.000833 -0.000198 df Au 20.126750 9.527429 7.105635 -0.000065 -0.000780 -0.001679 df S 22.196226 6.051952 8.936547 -0.002042 0.002669 0.001320 df Au 20.869702 5.940478 13.135419 -0.000674 -0.002489 -0.000316 df Au 20.572094 9.546743 19.181583 -0.000532 -0.000140 0.000706 df S 19.748450 5.573583 17.381378 0.002637 0.003065 -0.000581 df Au 26.464250 24.547571 7.295578 -0.000087 0.000771 -0.001151 df S 28.417969 28.100053 9.104911 0.000064 -0.003312 0.001781 df Au 29.016048 27.146683 13.360311 0.000685 0.000996 -0.000006 df Au 25.915709 25.112508 19.399350 0.000515 0.000218 0.001825 df S 29.784672 26.376872 17.627309 -0.002803 0.000676 -0.002508 df Au 10.284468 22.612646 7.081696 -0.000819 0.000439 -0.002496 df S 6.210534 22.467161 8.857232 0.002440 0.001099 0.002775 df Au 6.685063 23.508540 13.111745 -0.000855 0.000258 -0.000270 df Au 9.931244 21.949280 19.177355 -0.000189 0.000351 0.001347 df S 6.928872 24.666656 17.354879 0.000734 -0.002434 -0.001601 df Au 18.906681 18.892296 13.254751 -0.000196 0.000195 0.000051 df C 5.727156 15.663168 6.753778 0.000247 0.000546 -0.000957 df C 13.711659 6.526416 6.417669 -0.000234 -0.000184 0.000103 df C 5.651157 16.278044 19.815590 -0.000474 0.000109 -0.000544 df C 12.895158 6.480596 19.237288 0.000743 0.000067 0.000837 df C 3.855495 24.007087 18.821982 0.000556 0.000925 0.000559 df C 4.301889 24.975512 7.404944 0.000137 -0.001356 -0.000302 df C 14.150689 19.851342 2.856407 0.000551 0.000157 -0.000262 df C 14.565052 21.570289 23.510548 0.000656 -0.000788 0.000544 df C 11.025968 30.169253 19.329791 -0.000236 -0.000639 0.000716 df C 23.104633 31.586198 20.102842 0.000135 0.000170 -0.000582 df C 22.867235 32.042990 7.164732 0.000445 -0.000503 -0.000623 df C 10.931715 29.646941 6.444539 -0.000296 0.000240 0.000217 df C 22.181417 22.833960 2.963182 -0.000092 -0.000650 -0.000358 df C 31.529858 28.524591 7.638157 -0.001057 0.000670 -0.000418 df C 30.686571 29.399971 19.073262 0.000037 -0.001111 0.000398 df C 23.195979 21.205262 23.641180 -0.000723 0.000252 0.000465 df C 32.488893 19.955337 19.571887 -0.000090 0.000377 0.000581 df C 27.526074 8.754030 20.214438 0.000378 -0.000492 -0.000309 df C 28.392438 9.062465 6.999382 -0.000557 -0.000128 -0.000817 df C 32.335582 20.551243 6.716476 0.000306 -0.000011 0.000290 df C 20.747943 14.239090 2.903082 -0.000566 0.000301 -0.000404 df C 21.025060 3.158358 7.423165 0.000814 0.000350 0.000036 df C 21.926442 3.294547 18.825605 -0.000685 -0.000270 0.000241 df C 18.597073 13.720446 23.521070 0.000623 0.000652 0.000469 df H 4.981619 14.151773 5.546642 0.000018 -0.000157 0.000181 df H 4.972038 17.499985 6.161621 -0.000010 0.000008 -0.000200 df H 5.231645 15.310312 8.732341 0.000064 0.000173 0.000146 df H 12.071825 5.558494 5.595045 0.000089 -0.000297 0.000205 df H 15.112530 5.133429 7.045178 0.000307 0.000307 -0.000035 df H 14.570330 7.796770 5.027954 -0.000147 0.000032 -0.000073 df H 7.051211 16.835609 21.234088 0.000056 -0.000208 0.000149 df H 4.334392 14.885626 20.609858 -0.000290 0.000110 -0.000191 df H 4.610388 17.950685 19.173291 0.000290 0.000166 -0.000004 df H 14.662369 5.425730 18.986154 -0.000088 0.000131 -0.000500 df H 11.744974 6.336237 17.523028 -0.000400 -0.000031 0.000047 df H 11.842686 5.754217 20.869658 0.000370 -0.000140 0.000133 df H 4.158455 23.822506 20.862659 0.000270 -0.000307 -0.000063 df H 2.997959 22.282765 18.068158 -0.000129 0.000658 -0.000255 df H 2.627724 25.634583 18.442503 0.000356 0.000478 0.000469 df H 2.310975 24.514322 7.763500 -0.000198 -0.000559 -0.000327 df H 4.665879 24.957384 5.365061 0.000321 0.000138 -0.000023 df H 4.746612 26.836747 8.190717 -0.000589 -0.000301 0.000168 df H 13.032748 18.259503 3.567437 -0.000316 0.000079 0.000050 df H 16.104087 19.244046 2.516444 0.000054 -0.000191 0.000249 df H 13.317755 20.583021 1.102613 0.000402 0.000170 -0.000185 df H 15.622563 23.052112 22.526595 0.000172 -0.000224 -0.000115 df H 15.866819 20.377892 24.599699 -0.000335 -0.000063 0.000206 df H 13.161927 22.426566 24.772061 0.000091 0.000375 -0.000243 df H 10.913807 31.420924 20.980500 -0.000212 -0.000223 0.000142 df H 9.233765 29.161795 19.060989 0.000017 -0.000071 -0.000350 df H 11.475606 31.266024 17.633536 0.000102 0.000329 0.000176 df H 22.518582 33.403603 20.913099 0.000225 0.000130 -0.000131 df H 25.088825 31.676189 19.512079 0.000034 -0.000292 0.000065 df H 22.864864 30.071291 21.492199 -0.000139 0.000157 0.000094 df H 22.087101 32.947190 8.854364 -0.000283 0.000210 -0.000222 df H 22.593272 33.261552 5.508931 0.000399 -0.000132 -0.000274 df H 24.881541 31.641074 7.446317 -0.000038 -0.000119 0.000502 df H 9.028147 29.095956 7.053086 0.000179 -0.000386 0.000008 df H 11.623654 28.301133 5.032682 0.000060 0.000165 -0.000036 df H 10.897649 31.564298 5.652732 -0.000268 0.000148 0.000208 df H 21.619195 21.402005 1.570272 0.000512 0.000107 -0.000320 df H 23.145932 24.399575 2.010710 -0.000309 0.000364 0.000414 df H 20.513999 23.544240 3.961634 -0.000331 -0.000361 0.000015 df H 31.313981 28.236618 5.598413 -0.000203 -0.000218 0.000119 df H 32.926805 27.203916 8.399750 -0.000087 0.000604 0.000074 df H 32.120351 30.478404 8.010188 -0.000504 0.000558 -0.000451 df H 29.629635 30.982224 18.263578 0.000785 -0.000084 -0.000192 df H 32.716271 29.659820 18.736314 0.000270 -0.000537 0.000566 df H 30.326432 29.266894 21.108601 -0.000385 0.000028 -0.000067 df H 21.568443 19.952254 23.922728 0.000067 -0.000308 -0.000351 df H 23.692483 22.139349 25.425091 -0.000564 -0.000181 0.000071 df H 24.804636 20.107265 22.937322 0.000251 0.000099 -0.000021 df H 32.529259 22.010594 19.299509 -0.000092 -0.000067 -0.000425 df H 33.233822 19.010659 17.889004 0.000132 -0.000228 0.000260 df H 33.597462 19.425183 21.241866 -0.000137 0.000299 0.000082 df H 27.381847 6.799655 19.536012 0.000256 -0.000174 -0.000081 df H 25.780085 9.294923 21.188116 -0.000161 -0.000174 -0.000204 df H 29.149796 8.932491 21.492280 -0.000154 0.000152 0.000138 df H 28.870521 8.801975 8.996057 -0.000284 -0.000148 0.000063 df H 30.117784 9.161156 5.855923 0.000189 0.000166 0.000326 df H 27.191649 7.498779 6.362180 0.000134 0.000096 -0.000294 df H 32.812657 22.468414 7.341550 -0.000239 -0.000042 -0.000007 df H 30.831889 20.641800 5.296818 -0.000017 -0.000067 -0.000095 df H 34.015797 19.624759 5.927933 0.000191 0.000096 0.000151 df H 22.664794 13.985355 3.643695 0.000143 -0.000175 0.000007 df H 20.380483 16.256809 2.601183 0.000214 0.000064 0.000354 df H 20.521364 13.199970 1.122247 -0.000176 0.000372 -0.000063 df H 18.976521 3.206537 7.145364 0.000357 0.000127 -0.000617 df H 21.542653 1.549460 8.622939 -0.000292 0.000059 0.000329 df H 21.983061 2.998951 5.590070 0.000667 -0.000180 0.000283 df H 23.841821 4.058625 18.970278 -0.000402 0.000098 0.000569 df H 21.927363 1.578245 17.664761 0.000168 0.000161 -0.000222 df H 21.184848 2.866377 20.714713 -0.000718 -0.000394 -0.000088 df H 18.967369 15.440185 24.621582 0.000313 -0.000270 0.000166 df H 18.560490 12.074151 24.778830 -0.000332 -0.000038 -0.000287 df H 16.786423 13.891133 22.531631 -0.000088 0.000323 -0.000142 df binding energy -20.7848810Ha -565.58563eV -13042.970kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.6105820Ha Electrostatic = -3.4484196Ha Exchange-correlation = 7.3426721Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3744737Ha ===================== Total DFT-D energy = -18978.9672910Ha Total Energy Binding E Time Iter Ef -18978.967291Ha -20.7848810Ha 8.6m 14 Df binding energy extrapolated to T=0K -20.7848810 Ha -565.58563 eV Evaluating last optimization step: Predicted energy change = -0.001077 Ha Actual energy change = -0.002097 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.409340 10.241512 9.424881 2 S 6.848323 10.299918 11.254938 3 Au 8.696579 10.847149 4.585217 4 S 7.553639 11.881062 2.729583 5 Au 9.526491 12.974014 7.019582 6 Au 11.747325 14.253109 8.228386 7 Au 7.017493 13.493421 5.811307 8 Au 7.659468 8.098862 6.974985 9 Au 5.412671 9.396021 8.120146 10 Au 8.506803 5.649104 5.793007 11 Au 12.330093 11.894044 7.049508 12 Au 14.221243 10.760142 8.709671 13 Au 11.637773 13.986664 5.398838 14 Au 14.540122 10.872500 5.897177 15 Au 7.195844 11.067440 6.982290 16 S 3.788704 7.866910 9.009282 17 S 16.578626 9.929117 5.036702 18 Au 12.825393 8.915005 7.038279 19 Au 10.993540 11.189265 9.452388 20 S 11.762869 12.515573 11.309038 21 Au 11.459008 10.751069 4.607609 22 S 12.903190 11.252596 2.732354 23 Au 12.802919 6.329316 8.177749 24 S 11.264909 15.355826 3.449430 25 S 11.216395 16.410910 9.133656 26 Au 10.475724 7.031497 7.005403 27 S 14.863977 5.686157 9.222546 28 Au 12.643554 6.601064 5.362341 29 S 14.076612 6.346374 3.444433 30 S 15.446411 10.079875 10.668978 31 Au 8.512901 5.933747 8.610923 32 S 7.268902 5.177043 10.534902 33 S 6.690937 4.364690 4.887927 34 S 6.853366 15.709477 4.904575 35 Au 10.522092 8.485456 9.442796 36 S 11.239445 7.083489 11.264254 37 Au 9.992935 8.426338 4.578318 38 S 9.711321 6.920578 2.718423 39 Au 7.204849 13.279764 8.631486 40 Au 5.757803 9.420973 5.303806 41 S 4.851093 8.352687 3.347115 42 S 7.131104 14.709446 10.572539 43 Au 5.505032 6.500642 9.787198 44 Au 5.725453 6.338956 4.116867 45 Au 9.162384 15.603164 9.871368 46 Au 9.055230 15.572208 4.159334 47 Au 15.187349 7.865741 9.978624 48 Au 15.370146 8.106850 4.239543 49 Au 10.650617 5.041698 3.760140 50 S 11.745737 3.202555 4.729017 51 Au 11.043771 3.143565 6.950964 52 Au 10.886283 5.051919 10.150457 53 S 10.450430 2.949413 9.197829 54 Au 14.004278 12.990015 3.860653 55 S 15.038141 14.869908 4.818111 56 Au 15.354632 14.365406 7.069972 57 Au 13.714003 13.288967 10.265694 58 S 15.761370 13.958039 9.327970 59 Au 5.442306 11.966097 3.747472 60 S 3.286473 11.889110 4.687045 61 Au 3.537583 12.440184 6.938437 62 Au 5.255388 11.615059 10.148219 63 S 3.666601 13.053032 9.183806 64 Au 10.004985 9.997373 7.014112 65 C 3.030681 8.288592 3.573945 66 C 7.255897 3.453631 3.396084 67 C 2.990464 8.613970 10.485959 68 C 6.823824 3.429384 10.179935 69 C 2.040240 12.704003 9.960164 70 C 2.276461 13.216472 3.918527 71 C 7.488222 10.504878 1.511545 72 C 7.707494 11.414505 12.441246 73 C 5.834691 15.964881 10.228885 74 C 12.226445 16.714696 10.637966 75 C 12.100820 16.956420 3.791413 76 C 5.784815 15.688485 3.410303 77 C 11.737900 12.083211 1.568049 78 C 16.684882 15.094563 4.041939 79 C 16.238634 15.557795 10.093136 80 C 12.274783 11.221341 12.510374 81 C 17.192382 10.559909 10.356996 82 C 14.566171 4.632433 10.697020 83 C 15.024631 4.795650 3.703913 84 C 17.111253 10.875249 3.554206 85 C 10.979338 7.535002 1.536245 86 C 11.125982 1.671331 3.928170 87 C 11.602973 1.743399 9.962081 88 C 9.841147 7.260547 12.446814 89 H 2.636159 7.488796 2.935157 90 H 2.631089 9.260593 3.260589 91 H 2.768467 8.101868 4.620956 92 H 6.388135 2.941429 2.960770 93 H 7.997206 2.716494 3.728147 94 H 7.710287 4.125873 2.660679 95 H 3.731340 8.909021 11.236596 96 H 2.293661 7.877134 10.906267 97 H 2.439712 9.499093 10.146069 98 H 7.758992 2.871173 10.047040 99 H 6.215173 3.352992 9.272787 100 H 6.266879 3.045000 11.043747 101 H 2.200560 12.606327 11.040044 102 H 1.586451 11.791531 9.561257 103 H 1.390532 13.565237 9.759352 104 H 1.222915 12.972420 4.108267 105 H 2.469077 13.206879 2.839068 106 H 2.511799 14.201395 4.334341 107 H 6.896633 9.662513 1.887806 108 H 8.521916 10.183511 1.331645 109 H 7.047452 10.892066 0.583478 110 H 8.267104 12.198652 11.920561 111 H 8.396359 10.783516 13.017600 112 H 6.964992 11.867627 13.108810 113 H 5.775338 16.627237 11.102402 114 H 4.886298 15.431757 10.086641 115 H 6.072629 16.545267 9.331266 116 H 11.916320 17.676426 11.066735 117 H 13.276434 16.762317 10.325348 118 H 12.099565 15.913042 11.373182 119 H 11.687990 17.434902 4.685528 120 H 11.955845 17.601255 2.915201 121 H 13.166745 16.743735 3.940421 122 H 4.777489 15.396917 3.732332 123 H 6.150973 14.976314 2.663181 124 H 5.766787 16.703107 2.991297 125 H 11.440385 11.325453 0.830952 126 H 12.248300 12.911699 1.064022 127 H 10.855541 12.459075 2.096406 128 H 16.570645 14.942175 2.962552 129 H 17.424115 14.395693 4.444956 130 H 16.997357 16.128477 4.238809 131 H 15.679328 16.395087 9.664669 132 H 17.312705 15.695301 9.914830 133 H 16.048057 15.487373 11.170191 134 H 11.413528 10.558278 12.659362 135 H 12.537522 11.715639 13.454379 136 H 13.126048 10.640306 12.137908 137 H 17.213743 11.647505 10.212860 138 H 17.586581 10.060007 9.466453 139 H 17.779011 10.279364 11.240711 140 H 14.489850 3.598222 10.338013 141 H 13.642233 4.918661 11.212268 142 H 15.425408 4.726871 11.373225 143 H 15.277622 4.657804 4.760508 144 H 15.937645 4.847875 3.098821 145 H 14.389201 3.968183 3.366721 146 H 17.363710 11.889773 3.884981 147 H 16.315533 10.923170 2.802955 148 H 18.000385 10.384975 3.136927 149 H 11.993692 7.400731 1.928161 150 H 10.784887 8.602733 1.376487 151 H 10.859438 6.985123 0.593868 152 H 10.041943 1.696826 3.781164 153 H 11.399881 0.819939 4.563063 154 H 11.632935 1.586976 2.958138 155 H 12.616548 2.147732 10.038639 156 H 11.603461 0.835171 9.347789 157 H 11.210539 1.516821 10.961754 158 H 10.037099 8.170594 13.029180 159 H 9.821788 6.389365 13.112392 160 H 8.882992 7.350871 11.923226 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.005129 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.621231 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 18 -18978.9672910 -0.0020966 0.004388 0.218654 Step 18 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.209662E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.438786E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.218654E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.579138Ha -20.3967284Ha 1.48E-02 8.6m 1 Ef -18978.592837Ha -20.4104272Ha 1.16E-02 8.7m 2 Ef -18978.600682Ha -20.4182721Ha 2.47E-03 8.7m 3 Ef -18978.600080Ha -20.4176698Ha 1.23E-03 8.7m 4 Ef -18978.599932Ha -20.4175221Ha 6.71E-04 8.7m 5 Ef -18978.599898Ha -20.4174875Ha 2.78E-04 8.7m 6 Ef -18978.599909Ha -20.4174989Ha 1.00E-04 8.8m 7 Ef -18978.599915Ha -20.4175053Ha 4.50E-05 8.8m 8 Ef -18978.599915Ha -20.4175048Ha 2.10E-05 8.8m 9 Ef -18978.599916Ha -20.4175057Ha 1.28E-05 8.8m 10 Ef -18978.599917Ha -20.4175071Ha 6.79E-06 8.8m 11 Ef -18978.599919Ha -20.4175087Ha 3.10E-06 8.8m 12 Ef -18978.599920Ha -20.4175095Ha 1.19E-06 8.9m 13 Ef -18978.599920Ha -20.4175097Ha 6.40E-07 8.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16513Ha -4.493eV Energy of Lowest Unoccupied Molecular Orbital: -0.11164Ha -3.038eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.878486 19.321349 17.811542 0.005016 0.005618 0.002892 df S 12.988117 19.441771 21.330277 -0.000756 0.000284 -0.001664 df Au 16.444030 20.539310 8.655610 0.000635 -0.007938 -0.002429 df S 14.306631 22.440420 5.096563 -0.000972 0.000458 0.002252 df Au 17.999370 24.521974 13.263084 -0.001207 0.006497 0.000103 df Au 22.185070 26.958605 15.545897 0.000854 -0.003239 0.001321 df Au 13.259120 25.516092 10.980512 0.000484 -0.003393 -0.000560 df Au 14.480139 15.305496 13.180482 -0.005171 -0.003750 0.000362 df Au 10.221008 17.746416 15.339142 0.002460 0.003323 0.001311 df Au 16.073177 10.666451 10.955298 0.003598 0.002103 -0.001027 df Au 23.290755 22.481354 13.319477 -0.000415 -0.000604 -0.001072 df Au 26.889189 20.315453 16.447420 0.005215 0.004174 0.000411 df Au 21.986208 26.454304 10.204395 0.006250 0.003355 -0.000520 df Au 27.481219 20.551423 11.137174 -0.003863 0.002772 -0.001426 df Au 13.607545 20.912496 13.193521 -0.000127 -0.000527 -0.000382 df S 7.155213 14.872209 17.067498 0.003267 -0.002809 0.000330 df S 31.327701 18.780546 9.463573 -0.002004 -0.003499 0.000074 df Au 24.235858 16.862434 13.296528 0.006208 -0.002807 0.000656 df Au 20.753320 21.182212 17.868271 0.001523 -0.007312 0.002205 df S 22.201235 23.627071 21.435627 0.001028 0.000752 -0.001869 df Au 21.671657 20.302894 8.701464 -0.005773 0.004422 -0.002044 df S 24.345383 21.269220 5.117419 0.000693 -0.000166 0.001513 df Au 24.223837 11.993514 15.454586 -0.002607 0.002526 0.000717 df S 21.297421 29.061111 6.514605 -0.001605 -0.000694 -0.000239 df S 21.186153 31.025179 17.307136 -0.003571 -0.001176 0.000137 df Au 19.799150 13.304843 13.240107 -0.000175 -0.000006 -0.000273 df S 28.060050 10.628105 17.461551 -0.001987 0.001292 -0.000069 df Au 23.899963 12.492632 10.129909 0.000382 -0.007013 -0.000968 df S 26.589393 11.993497 6.483933 -0.000214 0.001975 0.000630 df S 29.253683 18.983136 20.116639 -0.000266 0.000208 0.000605 df Au 16.077378 11.215199 16.273926 0.002245 -0.007139 0.000859 df S 13.731523 9.759896 19.921103 -0.000969 0.001954 -0.000142 df S 12.654103 8.227262 9.223018 -0.001858 0.002724 -0.000274 df S 12.938811 29.698713 9.233722 0.003639 -0.000327 -0.000624 df Au 19.926847 16.047258 17.850383 -0.007536 0.001184 0.001993 df S 21.246852 13.441071 21.351574 0.000480 -0.001358 -0.001846 df Au 18.849028 15.921164 8.640531 0.005580 0.004894 -0.001673 df S 18.341951 13.112971 5.083748 0.000966 -0.001219 0.001829 df Au 13.604938 25.114615 16.298971 -0.006558 0.001441 0.000602 df Au 10.876384 17.785488 10.026879 -0.006497 0.002782 -0.000734 df S 9.141751 15.766110 6.327613 0.001422 -0.000526 0.000291 df S 13.428500 27.830047 19.969491 0.002120 -0.000058 -0.000180 df Au 10.441803 12.316928 18.493840 0.000120 -0.000596 -0.001097 df Au 10.886422 11.992623 7.774891 -0.000191 0.000295 0.000232 df Au 17.306105 29.434389 18.640915 -0.000969 0.000256 -0.001098 df Au 17.114503 29.387577 7.871771 0.000453 0.000492 0.001333 df Au 28.679955 14.790690 18.812487 0.001111 -0.000575 -0.000691 df Au 28.973700 15.376312 7.973361 0.000073 -0.000081 -0.000060 df Au 20.111871 9.564452 7.099443 -0.000654 -0.001225 -0.001423 df S 22.229950 6.108260 8.950763 0.000626 0.001985 0.001015 df Au 20.813533 6.054069 13.136499 -0.001124 -0.001760 -0.000339 df Au 20.566743 9.623336 19.176310 -0.000607 0.000362 -0.000240 df S 19.685034 5.637871 17.391120 0.001166 0.001413 0.000619 df Au 26.430037 24.543051 7.298091 -0.000656 0.000416 -0.000518 df S 28.380410 28.106042 9.138897 0.000453 -0.000717 0.001013 df Au 28.913919 27.017818 13.387500 -0.000548 -0.000331 0.000117 df Au 25.893080 25.080067 19.429713 0.000643 0.000448 0.001763 df S 29.792605 26.302474 17.658897 -0.000731 -0.000455 -0.001794 df Au 10.311503 22.592968 7.043126 -0.001240 0.000823 -0.002630 df S 6.230356 22.421459 8.830223 0.000450 -0.000377 0.002225 df Au 6.822768 23.431258 13.094065 0.000889 -0.000373 -0.000082 df Au 9.986342 21.916357 19.180264 -0.000056 0.000240 0.000552 df S 6.995457 24.654694 17.335958 0.000419 -0.000230 -0.000824 df Au 18.907245 18.898471 13.253085 -0.000132 0.000202 0.000123 df C 5.720635 15.531797 6.879457 0.000171 0.000102 -0.000111 df C 13.720990 6.524181 6.391317 0.000121 -0.000083 0.000122 df C 5.734329 16.268095 19.914675 -0.000299 0.000135 -0.000041 df C 12.807281 6.496874 19.156715 0.000082 -0.000146 -0.000108 df C 3.902678 23.925687 18.736680 -0.000266 0.000216 0.000117 df C 4.380830 25.024781 7.457856 0.000152 -0.000008 -0.000048 df C 14.171527 19.742909 2.905463 0.000123 0.000011 0.000099 df C 14.616864 21.647012 23.472748 -0.000341 -0.000233 -0.000360 df C 11.076553 30.261669 19.177571 -0.000048 -0.000434 0.000363 df C 23.046930 31.543776 20.195772 0.000266 0.000696 -0.000159 df C 22.784993 32.111661 7.268701 0.000510 -0.000056 -0.000455 df C 10.988924 29.622788 6.361361 -0.000341 -0.000043 0.000605 df C 22.096468 22.914613 3.020215 0.000091 -0.000164 0.000130 df C 31.550657 28.480505 7.777480 -0.000091 0.000717 -0.000268 df C 30.611083 29.403542 19.002416 0.000980 -0.000086 0.000267 df C 23.246787 21.110476 23.595467 -0.000154 -0.000115 -0.000299 df C 32.549814 19.819233 19.405800 -0.000181 0.000257 0.000041 df C 27.424006 8.781679 20.330921 0.000070 -0.000904 -0.000066 df C 28.473021 9.133124 7.063122 -0.000097 0.000212 -0.000421 df C 32.274445 20.563813 6.636283 0.000287 0.000080 0.000282 df C 20.806624 14.255069 2.912914 0.000624 -0.000016 0.000300 df C 20.999117 3.217838 7.470836 0.000163 0.000124 0.000201 df C 21.930918 3.379198 18.762888 -0.000372 -0.000082 -0.000232 df C 18.514196 13.736623 23.485975 0.000433 -0.000037 -0.000264 df H 4.980142 14.015928 5.675231 0.000069 -0.000014 0.000160 df H 4.887379 17.350704 6.341008 -0.000054 -0.000384 -0.000030 df H 5.300666 15.137395 8.866543 -0.000346 0.000371 -0.000184 df H 12.069152 5.598478 5.542457 -0.000065 -0.000203 0.000113 df H 15.089853 5.095665 7.009038 0.000379 0.000163 -0.000075 df H 14.607902 7.798166 5.023325 -0.000367 -0.000000 -0.000082 df H 7.178607 16.831601 21.285000 0.000012 -0.000308 0.000093 df H 4.459450 14.861486 20.750425 -0.000191 0.000233 -0.000203 df H 4.656065 17.933908 19.318445 0.000299 0.000136 0.000034 df H 14.546515 5.393511 18.919124 0.000004 0.000072 -0.000484 df H 11.688536 6.431293 17.419629 -0.000082 0.000323 0.000575 df H 11.698726 5.768692 20.751765 0.000304 -0.000141 0.000241 df H 4.162175 23.790227 20.788081 0.000436 -0.000189 0.000022 df H 3.112328 22.163039 17.997791 -0.000278 0.000610 -0.000086 df H 2.638081 25.510490 18.298868 0.000502 0.000516 0.000594 df H 2.383320 24.637117 7.861280 -0.000162 -0.000845 -0.000620 df H 4.694739 25.006195 5.409437 0.000263 -0.000222 -0.000117 df H 4.925605 26.855166 8.250841 -0.000657 -0.000205 0.000143 df H 13.088767 18.166239 3.697020 -0.000247 -0.000064 -0.000347 df H 16.125181 19.141008 2.558045 -0.000013 -0.000318 0.000390 df H 13.296859 20.380338 1.136979 0.000200 -0.000402 0.000210 df H 15.624462 23.124099 22.429366 0.000725 0.000147 0.000258 df H 15.974362 20.515874 24.561721 0.000004 -0.000059 0.000167 df H 13.225518 22.507504 24.744451 0.000084 0.000441 -0.000239 df H 10.969420 31.578322 20.777230 -0.000189 -0.000067 0.000146 df H 9.256808 29.308968 18.898944 0.000053 0.000018 -0.000415 df H 11.612828 31.273079 17.454773 0.000518 0.000012 0.000257 df H 22.427093 33.332756 21.042422 0.000056 -0.000021 -0.000136 df H 25.038103 31.670977 19.635213 0.000034 -0.000341 -0.000196 df H 22.801006 29.988920 21.540461 -0.000250 -0.000152 0.000218 df H 21.977550 32.929603 8.990020 -0.000423 0.000049 -0.000081 df H 22.469196 33.378667 5.658643 0.000246 -0.000269 -0.000044 df H 24.811612 31.767395 7.532859 -0.000165 0.000090 0.000430 df H 9.061779 29.103667 6.923533 -0.000086 -0.000264 -0.000017 df H 11.709612 28.247882 4.992241 0.000250 0.000295 -0.000280 df H 10.997053 31.524183 5.531885 -0.000065 0.000103 0.000049 df H 21.442008 21.517655 1.630434 -0.000001 0.000228 -0.000366 df H 23.055143 24.474576 2.053800 -0.000467 0.000341 0.000561 df H 20.484859 23.641628 4.093333 0.000043 -0.000442 -0.000119 df H 31.389231 28.260139 5.723523 -0.000357 -0.000243 0.000029 df H 32.885029 27.100612 8.544578 -0.000083 0.000742 0.000098 df H 32.180230 30.404454 8.227717 -0.000537 0.000438 -0.000401 df H 29.460544 30.913293 18.178917 0.000279 0.000144 -0.000270 df H 32.617917 29.743260 18.606494 0.000173 -0.000402 0.000655 df H 30.304309 29.306273 21.049365 -0.000507 -0.000200 0.000057 df H 21.627853 19.853383 23.904511 0.000049 -0.000252 -0.000373 df H 23.822578 21.987529 25.384795 -0.000276 -0.000322 0.000100 df H 24.823136 20.029367 22.800656 0.000394 0.000151 0.000189 df H 32.632941 21.875810 19.156394 0.000012 -0.000113 -0.000495 df H 33.199959 18.875723 17.683119 0.000074 -0.000293 0.000420 df H 33.713396 19.242478 21.023212 -0.000013 0.000413 0.000232 df H 27.191946 6.808630 19.740659 0.000339 0.000564 -0.000028 df H 25.709874 9.437479 21.289532 -0.000057 0.000072 -0.000106 df H 29.062823 8.946369 21.591341 -0.000156 0.000282 0.000077 df H 28.980337 8.956399 9.061993 -0.000132 -0.000440 0.000138 df H 30.181685 9.238552 5.895042 0.000090 0.000120 0.000242 df H 27.313620 7.510635 6.496258 0.000242 -0.000247 -0.000204 df H 32.784731 22.478244 7.244014 -0.000193 -0.000054 -0.000039 df H 30.734391 20.662668 5.257407 0.000062 -0.000201 -0.000101 df H 33.922872 19.622397 5.800466 -0.000142 0.000115 0.000022 df H 22.699670 14.006557 3.710231 -0.000156 -0.000131 -0.000177 df H 20.451512 16.270298 2.576540 0.000166 0.000226 0.000262 df H 20.635063 13.196591 1.137026 -0.000266 0.000255 -0.000236 df H 18.944879 3.289667 7.246923 0.000227 0.000262 -0.000740 df H 21.535753 1.605931 8.658294 -0.000098 0.000029 0.000278 df H 21.906520 3.049953 5.612757 0.000594 -0.000081 0.000191 df H 23.846832 4.152355 18.827656 -0.000258 -0.000083 0.001064 df H 21.892602 1.654511 17.614915 0.000053 0.000104 -0.000278 df H 21.270664 2.962764 20.683100 -0.000552 -0.000079 -0.000307 df H 18.797426 15.471747 24.591336 -0.000055 0.000208 0.000558 df H 18.460256 12.095703 24.750246 -0.000398 -0.000048 -0.000268 df H 16.740953 13.867253 22.427359 -0.000206 0.000289 -0.000094 df binding energy -20.7919768Ha -565.77872eV -13047.423kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.7234799Ha Electrostatic = -3.3278944Ha Exchange-correlation = 7.3279423Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3744670Ha ===================== Total DFT-D energy = -18978.9743868Ha Total Energy Binding E Time Iter Ef -18978.974387Ha -20.7919768Ha 9.0m 15 Df binding energy extrapolated to T=0K -20.7919768 Ha -565.77872 eV Evaluating last optimization step: Predicted energy change = -0.005129 Ha Actual energy change = -0.007096 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.402533 10.224417 9.425462 2 S 6.873016 10.288142 11.287496 3 Au 8.701806 10.868935 4.580352 4 S 7.570743 11.874959 2.696985 5 Au 9.524856 12.976470 7.018522 6 Au 11.739833 14.265879 8.226534 7 Au 7.016424 13.502534 5.810637 8 Au 7.662560 8.099319 6.974811 9 Au 5.408724 9.390999 8.117124 10 Au 8.505559 5.644443 5.797294 11 Au 12.324937 11.896620 7.048364 12 Au 14.229146 10.750475 8.703600 13 Au 11.634600 13.999015 5.399933 14 Au 14.542435 10.875344 5.893539 15 Au 7.200803 11.066416 6.981711 16 S 3.786376 7.870034 9.031731 17 S 16.577906 9.938237 5.007907 18 Au 12.825064 8.923216 7.036220 19 Au 10.982184 11.209144 9.455482 20 S 11.748387 12.502907 11.343245 21 Au 11.468147 10.743829 4.604616 22 S 12.883022 11.255186 2.708021 23 Au 12.818703 6.346694 8.178215 24 S 11.270110 15.378477 3.447381 25 S 11.211229 16.417818 9.158542 26 Au 10.477259 7.040620 7.006363 27 S 14.848739 5.624151 9.240255 28 Au 12.647316 6.610816 5.360517 29 S 14.070501 6.346685 3.431150 30 S 15.480382 10.045443 10.645267 31 Au 8.507782 5.934828 8.611791 32 S 7.266409 5.164715 10.541794 33 S 6.696263 4.353679 4.880611 34 S 6.846924 15.715882 4.886275 35 Au 10.544833 8.491843 9.446016 36 S 11.243350 7.112708 11.298766 37 Au 9.974476 8.425117 4.572372 38 S 9.706142 6.939086 2.690203 39 Au 7.199423 13.290082 8.625044 40 Au 5.755535 9.411675 5.305996 41 S 4.837606 8.343066 3.348428 42 S 7.106056 14.727027 10.567400 43 Au 5.525564 6.517838 9.786519 44 Au 5.760846 6.346223 4.114295 45 Au 9.157996 15.576008 9.864348 46 Au 9.056605 15.551236 4.165562 47 Au 15.176779 7.826896 9.955139 48 Au 15.332222 8.136794 4.219321 49 Au 10.642744 5.061290 3.756863 50 S 11.763583 3.232352 4.736540 51 Au 11.014047 3.203675 6.951536 52 Au 10.883451 5.092450 10.147666 53 S 10.416872 2.983433 9.202984 54 Au 13.986173 12.987623 3.861983 55 S 15.018266 14.873077 4.836096 56 Au 15.300587 14.297214 7.084360 57 Au 13.702028 13.271800 10.281761 58 S 15.765568 13.918670 9.344686 59 Au 5.456613 11.955684 3.727062 60 S 3.296963 11.864925 4.672753 61 Au 3.610454 12.399288 6.929081 62 Au 5.284545 11.597637 10.149759 63 S 3.701836 13.046702 9.173794 64 Au 10.005283 10.000640 7.013230 65 C 3.027230 8.219073 3.640452 66 C 7.260835 3.452448 3.382139 67 C 3.034476 8.608705 10.538392 68 C 6.777321 3.437998 10.137297 69 C 2.065208 12.660928 9.915024 70 C 2.318235 13.242544 3.946528 71 C 7.499249 10.447498 1.537505 72 C 7.734911 11.455106 12.421243 73 C 5.861460 16.013786 10.148334 74 C 12.195910 16.692248 10.687142 75 C 12.057299 16.992759 3.846431 76 C 5.815088 15.675704 3.366287 77 C 11.692947 12.125891 1.598229 78 C 16.695889 15.071234 4.115665 79 C 16.198688 15.559684 10.055646 80 C 12.301670 11.171183 12.486184 81 C 17.224620 10.487886 10.269107 82 C 14.512159 4.647064 10.758660 83 C 15.067274 4.833041 3.737643 84 C 17.078901 10.881901 3.511770 85 C 11.010392 7.543458 1.541448 86 C 11.112254 1.702807 3.953396 87 C 11.605342 1.788194 9.928893 88 C 9.797291 7.269108 12.428243 89 H 2.635378 7.416910 3.003203 90 H 2.586290 9.181597 3.355517 91 H 2.804991 8.010365 4.691973 92 H 6.386720 2.962587 2.932942 93 H 7.985206 2.696510 3.709023 94 H 7.730169 4.126612 2.658229 95 H 3.798755 8.906899 11.263537 96 H 2.359839 7.864360 10.980652 97 H 2.463884 9.490215 10.222881 98 H 7.697684 2.854123 10.011569 99 H 6.185307 3.403294 9.218071 100 H 6.190699 3.052660 10.981361 101 H 2.202528 12.589246 11.000579 102 H 1.646973 11.728175 9.524021 103 H 1.396013 13.499570 9.683344 104 H 1.261199 13.037401 4.160010 105 H 2.484349 13.232708 2.862551 106 H 2.606518 14.211142 4.366157 107 H 6.926277 9.613160 1.956379 108 H 8.533078 10.128985 1.353659 109 H 7.036395 10.784810 0.601663 110 H 8.268109 12.236746 11.869109 111 H 8.453268 10.856533 12.997503 112 H 6.998643 11.910458 13.094200 113 H 5.804767 16.710529 10.994837 114 H 4.898492 15.509638 10.000890 115 H 6.145244 16.549001 9.236668 116 H 11.867906 17.638935 11.135170 117 H 13.249593 16.759559 10.390507 118 H 12.065773 15.869453 11.398721 119 H 11.630018 17.425595 4.757314 120 H 11.890186 17.663230 2.994425 121 H 13.129740 16.810581 3.986217 122 H 4.795287 15.400997 3.663776 123 H 6.196460 14.948135 2.641780 124 H 5.819390 16.681879 2.927347 125 H 11.346622 11.386652 0.862789 126 H 12.200256 12.951388 1.086824 127 H 10.840120 12.510611 2.166098 128 H 16.610465 14.954622 3.028758 129 H 17.402008 14.341026 4.521596 130 H 17.029044 16.089344 4.353921 131 H 15.589849 16.358610 9.619868 132 H 17.260658 15.739455 9.846132 133 H 16.036349 15.508212 11.138844 134 H 11.444967 10.505958 12.649722 135 H 12.606366 11.635299 13.433055 136 H 13.135838 10.599085 12.065588 137 H 17.268609 11.576180 10.137127 138 H 17.568662 9.988603 9.357504 139 H 17.840361 10.182681 11.125005 140 H 14.389358 3.602972 10.446307 141 H 13.605079 4.994099 11.265935 142 H 15.379384 4.734215 11.425645 143 H 15.335734 4.739522 4.795400 144 H 15.971460 4.888831 3.119522 145 H 14.453745 3.974457 3.437672 146 H 17.348932 11.894975 3.833367 147 H 16.263939 10.934213 2.782100 148 H 17.951211 10.383726 3.069475 149 H 12.012148 7.411951 1.963370 150 H 10.822474 8.609871 1.363446 151 H 10.919605 6.983335 0.601688 152 H 10.025198 1.740817 3.834906 153 H 11.396230 0.849822 4.581772 154 H 11.592431 1.613966 2.970143 155 H 12.619200 2.197332 9.963166 156 H 11.585066 0.875529 9.321412 157 H 11.255951 1.567827 10.945025 158 H 9.947170 8.187296 13.013175 159 H 9.768747 6.400770 13.097266 160 H 8.858931 7.338234 11.868047 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002704 Ha New Cartesian Coordinates Obtained by Inverse Iteration Angle 42 45 25 was skipped Warning: error in makebpr Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2569 primitive internals Geometry optimization: predicted energy change is -0.000512 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.087957 Norm of Displacement of Cartesian Coordinates: 0.229808 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 19 -18978.9743868 -0.0070958 0.005037 0.032517 Step 19 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.709579E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.503677E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.325172E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.600294Ha -20.4178842Ha 1.45E-02 9.1m 1 Ef -18978.593787Ha -20.4113772Ha 1.13E-02 9.1m 2 Ef -18978.601398Ha -20.4189879Ha 2.38E-03 9.1m 3 Ef -18978.600790Ha -20.4183799Ha 1.18E-03 9.1m 4 Ef -18978.600687Ha -20.4182769Ha 7.90E-04 9.2m 5 Ef -18978.600652Ha -20.4182419Ha 5.28E-04 9.2m 6 Ef -18978.600653Ha -20.4182433Ha 8.72E-05 9.2m 7 Ef -18978.600672Ha -20.4182620Ha 3.70E-05 9.2m 8 Ef -18978.600676Ha -20.4182662Ha 1.72E-05 9.2m 9 Ef -18978.600678Ha -20.4182676Ha 1.03E-05 9.3m 10 Ef -18978.600679Ha -20.4182688Ha 5.01E-06 9.3m 11 Ef -18978.600680Ha -20.4182698Ha 2.01E-06 9.3m 12 Ef -18978.600680Ha -20.4182702Ha 8.85E-07 9.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16526Ha -4.497eV Energy of Lowest Unoccupied Molecular Orbital: -0.11164Ha -3.038eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.875181 19.317865 17.809516 0.004915 0.005680 0.002937 df S 12.996970 19.442279 21.338899 -0.000544 0.000370 -0.001536 df Au 16.447559 20.548219 8.654075 0.000505 -0.007807 -0.002391 df S 14.315807 22.440086 5.087462 -0.001047 0.000178 0.002182 df Au 17.999253 24.523805 13.262013 -0.001209 0.006474 0.000097 df Au 22.183348 26.963138 15.547233 0.000926 -0.003162 0.001406 df Au 13.259734 25.519940 10.976562 0.000394 -0.003339 -0.000628 df Au 14.481131 15.308645 13.178333 -0.005153 -0.003774 0.000353 df Au 10.218663 17.748548 15.333978 0.002414 0.003219 0.001153 df Au 16.073459 10.667744 10.955587 0.003545 0.002052 -0.001030 df Au 23.288652 22.483539 13.320885 -0.000490 -0.000632 -0.001052 df Au 26.889161 20.316267 16.448068 0.005277 0.004129 0.000392 df Au 21.987504 26.458532 10.206666 0.006391 0.003350 -0.000472 df Au 27.481643 20.555253 11.138726 -0.003832 0.002730 -0.001309 df Au 13.609754 20.914290 13.190602 -0.000032 -0.000575 -0.000410 df S 7.152041 14.878091 17.069249 0.003060 -0.002878 0.000071 df S 31.328051 18.787298 9.459209 -0.001884 -0.003541 0.000158 df Au 24.234809 16.867014 13.297206 0.006250 -0.002833 0.000690 df Au 20.747658 21.190189 17.868230 0.001657 -0.007172 0.002211 df S 22.193299 23.622274 21.444915 0.001183 0.000675 -0.001802 df Au 21.675662 20.301087 8.700936 -0.005704 0.004480 -0.002053 df S 24.337550 21.271936 5.108327 0.000622 -0.000265 0.001389 df Au 24.227453 11.999819 15.454448 -0.002534 0.002634 0.000520 df S 21.304576 29.068844 6.517338 -0.001508 -0.000480 -0.000196 df S 21.186353 31.025163 17.320970 -0.003643 -0.000944 -0.000281 df Au 19.799089 13.310143 13.240322 -0.000195 0.000086 -0.000278 df S 28.060595 10.621331 17.464034 -0.001801 0.001356 0.000048 df Au 23.902586 12.496382 10.132481 0.000441 -0.006984 -0.000755 df S 26.594502 11.991652 6.488170 -0.000064 0.001702 0.000583 df S 29.260612 18.978033 20.110586 -0.000232 0.000129 0.000689 df Au 16.073952 11.217947 16.271312 0.002162 -0.007154 0.000648 df S 13.725940 9.756515 19.916038 -0.001125 0.001840 -0.000013 df S 12.657160 8.226690 9.219543 -0.001870 0.002598 -0.000121 df S 12.938269 29.699582 9.220540 0.003469 -0.000086 -0.000156 df Au 19.932536 16.051558 17.850513 -0.007500 0.001086 0.001990 df S 21.243732 13.453627 21.362250 0.000513 -0.001091 -0.001620 df Au 18.843298 15.922768 8.638886 0.005575 0.004718 -0.001713 df S 18.336680 13.118656 5.079024 0.000963 -0.001141 0.001733 df Au 13.601881 25.118849 16.293653 -0.006584 0.001473 0.000444 df Au 10.876894 17.786474 10.024637 -0.006589 0.002871 -0.000680 df S 9.136472 15.765229 6.328285 0.001143 -0.000500 0.000364 df S 13.416224 27.837741 19.962536 0.002135 0.000051 -0.000031 df Au 10.440137 12.328640 18.503810 0.000084 -0.000182 -0.000762 df Au 10.889626 11.991026 7.767185 -0.000070 0.000190 0.000092 df Au 17.308831 29.429946 18.657733 -0.000451 0.000034 -0.000667 df Au 17.112353 29.382004 7.852642 0.000070 0.000099 0.000817 df Au 28.679386 14.787383 18.806295 0.001058 -0.000426 -0.000840 df Au 28.975018 15.381288 7.970135 0.000102 -0.000032 -0.000128 df Au 20.104879 9.569583 7.097318 -0.000783 -0.001191 -0.001382 df S 22.220762 6.111969 8.951069 0.000641 0.001925 0.000930 df Au 20.806515 6.066094 13.138602 -0.001160 -0.001722 -0.000346 df Au 20.566838 9.635059 19.184043 -0.000593 0.000307 -0.000192 df S 19.687790 5.648393 17.396844 0.001279 0.001329 0.000604 df Au 26.421606 24.543355 7.294433 -0.000536 0.000463 -0.000497 df S 28.369529 28.107315 9.136570 0.000212 -0.000488 0.000940 df Au 28.904679 27.017606 13.385690 -0.000426 -0.000236 0.000080 df Au 25.878438 25.079443 19.428450 0.000407 0.000813 0.001578 df S 29.780717 26.295083 17.657734 -0.000483 -0.000546 -0.001700 df Au 10.324637 22.591523 7.043807 -0.001140 0.001024 -0.002549 df S 6.245384 22.411400 8.836550 0.000472 -0.000629 0.002080 df Au 6.827458 23.425997 13.101865 0.000707 -0.000129 -0.000170 df Au 9.991161 21.914689 19.189934 -0.000190 0.000243 0.000665 df S 6.996542 24.649860 17.344755 0.000336 -0.000205 -0.000837 df Au 18.907209 18.901271 13.252290 -0.000145 0.000202 0.000130 df C 5.719216 15.530032 6.900698 0.000186 0.000077 -0.000190 df C 13.731906 6.527574 6.388352 0.000042 -0.000089 0.000083 df C 5.736493 16.277082 19.917648 -0.000108 0.000076 0.000008 df C 12.801918 6.497434 19.133725 0.000334 -0.000118 0.000115 df C 3.906690 23.912662 18.745838 -0.000019 0.000126 0.000260 df C 4.399124 25.021061 7.473218 0.000235 -0.000135 -0.000073 df C 14.181137 19.744724 2.894337 0.000230 -0.000106 0.000095 df C 14.635262 21.653675 23.467402 -0.000253 -0.000206 -0.000216 df C 11.064876 30.265222 19.152090 -0.000163 -0.000445 0.000220 df C 23.047010 31.525249 20.213557 0.000106 0.000363 -0.000094 df C 22.792043 32.116083 7.285015 0.000452 -0.000095 -0.000201 df C 10.995094 29.607185 6.343579 -0.000138 -0.000072 0.000453 df C 22.086400 22.918975 3.014479 0.000076 -0.000106 0.000035 df C 31.542750 28.464757 7.778705 -0.000259 0.000487 -0.000346 df C 30.593478 29.395787 19.002989 0.000463 -0.000079 0.000331 df C 23.239934 21.100352 23.598202 -0.000265 -0.000177 -0.000194 df C 32.554910 19.810115 19.385546 -0.000164 0.000316 0.000089 df C 27.419176 8.776999 20.333902 0.000089 -0.000586 -0.000032 df C 28.477661 9.135740 7.086098 -0.000007 0.000135 -0.000397 df C 32.269053 20.571708 6.630195 0.000146 0.000094 0.000205 df C 20.802348 14.260842 2.909791 0.000362 0.000097 0.000135 df C 20.988550 3.216962 7.481001 0.000140 0.000028 0.000231 df C 21.943749 3.393520 18.758199 -0.000396 -0.000131 -0.000277 df C 18.504933 13.749319 23.488667 0.000251 0.000081 -0.000105 df H 4.970101 14.015949 5.699200 0.000084 -0.000077 0.000127 df H 4.883934 17.351178 6.370696 -0.000048 -0.000157 -0.000181 df H 5.316921 15.131444 8.891043 -0.000169 0.000311 0.000029 df H 12.082747 5.604655 5.531905 0.000058 -0.000179 0.000150 df H 15.095991 5.096413 7.009668 0.000307 0.000212 -0.000032 df H 14.625979 7.802691 5.025655 -0.000302 0.000064 -0.000151 df H 7.183018 16.847060 21.282968 0.000002 -0.000313 0.000140 df H 4.467408 14.868736 20.759763 -0.000213 0.000179 -0.000192 df H 4.652399 17.939181 19.321064 0.000307 0.000197 -0.000012 df H 14.541899 5.394295 18.900553 0.000010 0.000042 -0.000495 df H 11.690165 6.435804 17.390869 -0.000255 0.000148 0.000344 df H 11.686192 5.763779 20.720938 0.000333 -0.000106 0.000130 df H 4.162767 23.786744 20.798314 0.000345 -0.000162 0.000039 df H 3.127986 22.142648 18.012341 -0.000208 0.000612 -0.000143 df H 2.633415 25.488637 18.299280 0.000413 0.000603 0.000567 df H 2.401546 24.643093 7.885626 -0.000189 -0.000803 -0.000603 df H 4.704897 25.005037 5.423784 0.000261 -0.000167 -0.000021 df H 4.956711 26.846925 8.267359 -0.000595 -0.000280 0.000216 df H 13.103733 18.166421 3.689854 -0.000235 -0.000005 -0.000182 df H 16.135298 19.147661 2.540882 0.000026 -0.000307 0.000322 df H 13.301305 20.384327 1.128436 0.000164 -0.000194 0.000005 df H 15.630641 23.127068 22.408252 0.000558 -0.000045 0.000056 df H 16.001995 20.527981 24.550266 -0.000050 -0.000061 0.000213 df H 13.250971 22.515195 24.745810 0.000111 0.000397 -0.000238 df H 10.952680 31.587824 20.746161 -0.000150 -0.000161 0.000075 df H 9.247145 29.308069 18.875130 0.000024 0.000021 -0.000423 df H 11.599366 31.272032 17.425873 0.000266 0.000140 0.000271 df H 22.427208 33.308905 21.071694 0.000109 -0.000024 -0.000107 df H 25.038823 31.657525 19.656799 0.000008 -0.000334 -0.000093 df H 22.801800 29.962570 21.548361 -0.000145 -0.000030 0.000109 df H 21.987042 32.929616 9.009145 -0.000274 0.000104 -0.000236 df H 22.478514 33.390458 5.680060 0.000251 -0.000222 -0.000050 df H 24.818486 31.767186 7.547111 -0.000033 0.000025 0.000426 df H 9.067017 29.092173 6.905459 0.000024 -0.000253 0.000037 df H 11.717955 28.222436 4.985775 0.000244 0.000250 -0.000272 df H 11.004695 31.503079 5.502289 -0.000107 0.000046 0.000050 df H 21.428139 21.517562 1.631070 0.000109 0.000132 -0.000308 df H 23.047023 24.473706 2.041020 -0.000370 0.000393 0.000467 df H 20.477472 23.651690 4.089058 -0.000156 -0.000353 -0.000029 df H 31.383330 28.251283 5.723861 -0.000295 -0.000202 0.000034 df H 32.866590 27.073868 8.544531 -0.000072 0.000680 0.000160 df H 32.184359 30.383558 8.234624 -0.000561 0.000495 -0.000374 df H 29.436035 30.902720 18.185823 0.000420 -0.000033 -0.000172 df H 32.598018 29.741022 18.598260 0.000271 -0.000475 0.000564 df H 30.296093 29.296368 21.051023 -0.000471 -0.000118 -0.000008 df H 21.619188 19.846851 23.912231 0.000067 -0.000314 -0.000323 df H 23.824551 21.974729 25.385943 -0.000296 -0.000257 0.000104 df H 24.809670 20.015846 22.795110 0.000359 0.000148 0.000156 df H 32.639929 21.867751 19.145623 -0.000052 -0.000106 -0.000479 df H 33.194130 18.873332 17.654610 0.000126 -0.000378 0.000334 df H 33.725714 19.223398 20.994011 -0.000023 0.000397 0.000207 df H 27.180196 6.802950 19.745696 0.000244 0.000163 -0.000022 df H 25.707065 9.436598 21.293524 -0.000079 -0.000021 -0.000091 df H 29.059132 8.935661 21.593783 -0.000133 0.000236 0.000086 df H 28.982697 8.975057 9.086715 -0.000211 -0.000267 0.000168 df H 30.186911 9.232565 5.918071 0.000104 0.000124 0.000233 df H 27.315435 7.512141 6.528775 0.000112 -0.000087 -0.000266 df H 32.781347 22.485777 7.237689 -0.000185 -0.000016 -0.000034 df H 30.726259 20.672188 5.254493 0.000048 -0.000157 -0.000099 df H 33.916387 19.630084 5.791575 -0.000026 0.000063 0.000029 df H 22.694643 14.016546 3.711339 -0.000040 -0.000181 -0.000111 df H 20.444709 16.274625 2.569092 0.000166 0.000145 0.000256 df H 20.636817 13.198807 1.135798 -0.000213 0.000288 -0.000183 df H 18.933118 3.284359 7.269128 0.000302 0.000230 -0.000671 df H 21.534151 1.607935 8.668099 -0.000138 0.000018 0.000235 df H 21.886393 3.047789 5.618344 0.000614 -0.000083 0.000168 df H 23.857933 4.171859 18.803292 -0.000293 0.000033 0.000909 df H 21.899328 1.666814 17.613741 0.000054 0.000121 -0.000214 df H 21.299531 2.978227 20.684725 -0.000614 -0.000216 -0.000124 df H 18.784705 15.488824 24.586411 0.000066 0.000027 0.000320 df H 18.451756 12.112587 24.758505 -0.000384 -0.000093 -0.000222 df H 16.734745 13.873940 22.424874 -0.000114 0.000295 -0.000094 df binding energy -20.7929744Ha -565.80586eV -13048.049kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.7789134Ha Electrostatic = -3.2722016Ha Exchange-correlation = 7.3269225Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3747042Ha ===================== Total DFT-D energy = -18978.9753845Ha Total Energy Binding E Time Iter Ef -18978.975384Ha -20.7929744Ha 9.4m 14 Df binding energy extrapolated to T=0K -20.7929744 Ha -565.80586 eV Evaluating last optimization step: Predicted energy change = -0.000512 Ha Actual energy change = -0.000998 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.400784 10.222574 9.424390 2 S 6.877700 10.288411 11.292059 3 Au 8.703674 10.873649 4.579539 4 S 7.575599 11.874782 2.692169 5 Au 9.524795 12.977439 7.017955 6 Au 11.738922 14.268278 8.227241 7 Au 7.016749 13.504571 5.808547 8 Au 7.663084 8.100986 6.973674 9 Au 5.407483 9.392127 8.114392 10 Au 8.505708 5.645127 5.797447 11 Au 12.323824 11.897777 7.049109 12 Au 14.229131 10.750906 8.703943 13 Au 11.635286 14.001252 5.401135 14 Au 14.542659 10.877371 5.894360 15 Au 7.201972 11.067366 6.980166 16 S 3.784697 7.873147 9.032657 17 S 16.578091 9.941810 5.005598 18 Au 12.824509 8.925639 7.036578 19 Au 10.979188 11.213365 9.455460 20 S 11.744188 12.500369 11.348160 21 Au 11.470266 10.742872 4.604337 22 S 12.878877 11.256624 2.703210 23 Au 12.820616 6.350031 8.178142 24 S 11.273896 15.382570 3.448827 25 S 11.211335 16.417809 9.165863 26 Au 10.477227 7.043425 7.006477 27 S 14.849027 5.620567 9.241569 28 Au 12.648704 6.612800 5.361878 29 S 14.073204 6.345709 3.433391 30 S 15.484049 10.042742 10.642064 31 Au 8.505969 5.936282 8.610407 32 S 7.263455 5.162925 10.539113 33 S 6.697880 4.353377 4.878772 34 S 6.846637 15.716342 4.879300 35 Au 10.547844 8.494119 9.446085 36 S 11.241699 7.119353 11.304416 37 Au 9.971444 8.425966 4.571502 38 S 9.703353 6.942094 2.687704 39 Au 7.197806 13.292322 8.622230 40 Au 5.755804 9.412197 5.304809 41 S 4.834813 8.342600 3.348784 42 S 7.099560 14.731098 10.563719 43 Au 5.524682 6.524036 9.791795 44 Au 5.762542 6.345378 4.110218 45 Au 9.159439 15.573657 9.873247 46 Au 9.055467 15.548287 4.155439 47 Au 15.176478 7.825146 9.951863 48 Au 15.332919 8.139427 4.217614 49 Au 10.639044 5.064005 3.755739 50 S 11.758721 3.234315 4.736702 51 Au 11.010334 3.210039 6.952649 52 Au 10.883502 5.098654 10.151758 53 S 10.418330 2.989001 9.206013 54 Au 13.981712 12.987784 3.860048 55 S 15.012508 14.873751 4.834864 56 Au 15.295698 14.297101 7.083402 57 Au 13.694280 13.271470 10.281093 58 S 15.759277 13.914759 9.344071 59 Au 5.463563 11.954919 3.727422 60 S 3.304915 11.859602 4.676101 61 Au 3.612935 12.396504 6.933208 62 Au 5.287095 11.596754 10.154876 63 S 3.702411 13.044144 9.178449 64 Au 10.005264 10.002122 7.012810 65 C 3.026479 8.218139 3.651692 66 C 7.266612 3.454243 3.380570 67 C 3.035621 8.613461 10.539966 68 C 6.774483 3.438294 10.125131 69 C 2.067331 12.654036 9.919870 70 C 2.327916 13.240575 3.954656 71 C 7.504335 10.448458 1.531617 72 C 7.744647 11.458631 12.418414 73 C 5.855280 16.015666 10.134850 74 C 12.195953 16.682444 10.696554 75 C 12.061030 16.995099 3.855064 76 C 5.818353 15.667447 3.356878 77 C 11.687619 12.128199 1.595194 78 C 16.691704 15.062901 4.116313 79 C 16.189372 15.555580 10.055949 80 C 12.298044 11.165825 12.487631 81 C 17.227317 10.483061 10.258389 82 C 14.509603 4.644588 10.760237 83 C 15.069729 4.834425 3.749802 84 C 17.076047 10.886079 3.508548 85 C 11.008129 7.546513 1.539795 86 C 11.106662 1.702343 3.958775 87 C 11.612132 1.795773 9.926411 88 C 9.792389 7.275826 12.429667 89 H 2.630064 7.416921 3.015887 90 H 2.584466 9.181848 3.371227 91 H 2.813594 8.007215 4.704937 92 H 6.393915 2.965856 2.927358 93 H 7.988454 2.696906 3.709356 94 H 7.739735 4.129006 2.659462 95 H 3.801090 8.915080 11.262462 96 H 2.364050 7.868196 10.985594 97 H 2.461944 9.493006 10.224267 98 H 7.695241 2.854538 10.001742 99 H 6.186169 3.405681 9.202852 100 H 6.184066 3.050060 10.965048 101 H 2.202841 12.587403 11.005994 102 H 1.655259 11.717385 9.531720 103 H 1.393543 13.488006 9.683562 104 H 1.270844 13.040563 4.172893 105 H 2.489724 13.232096 2.870143 106 H 2.622979 14.206781 4.374898 107 H 6.934197 9.613256 1.952587 108 H 8.538432 10.132506 1.344577 109 H 7.038747 10.786921 0.597143 110 H 8.271379 12.238317 11.857936 111 H 8.467891 10.862940 12.991441 112 H 7.012112 11.914528 13.094919 113 H 5.795909 16.715557 10.978396 114 H 4.893378 15.509162 9.988289 115 H 6.138120 16.548447 9.221375 116 H 11.867967 17.626314 11.150660 117 H 13.249974 16.752441 10.401930 118 H 12.066193 15.855509 11.402902 119 H 11.635041 17.425602 4.767434 120 H 11.895117 17.669469 3.005759 121 H 13.133377 16.810471 3.993759 122 H 4.798059 15.394915 3.654212 123 H 6.200875 14.934670 2.638358 124 H 5.823434 16.670711 2.911686 125 H 11.339283 11.386604 0.863125 126 H 12.195960 12.950927 1.080061 127 H 10.836212 12.515935 2.163836 128 H 16.607343 14.949935 3.028937 129 H 17.392250 14.326874 4.521571 130 H 17.031229 16.078286 4.357576 131 H 15.576879 16.353015 9.623523 132 H 17.250128 15.738271 9.841775 133 H 16.032002 15.502970 11.139722 134 H 11.440382 10.502501 12.653808 135 H 12.607410 11.628526 13.433662 136 H 13.128712 10.591930 12.062653 137 H 17.272307 11.571915 10.131427 138 H 17.565577 9.987337 9.342417 139 H 17.846880 10.172584 11.109552 140 H 14.383141 3.599966 10.448972 141 H 13.603593 4.993633 11.268047 142 H 15.377431 4.728548 11.426938 143 H 15.336983 4.749395 4.808482 144 H 15.974225 4.885663 3.131708 145 H 14.454706 3.975254 3.454879 146 H 17.347142 11.898961 3.830020 147 H 16.259636 10.939251 2.780558 148 H 17.947779 10.387793 3.064769 149 H 12.009488 7.417237 1.963956 150 H 10.818874 8.612161 1.359505 151 H 10.920533 6.984508 0.601038 152 H 10.018974 1.738008 3.846657 153 H 11.395382 0.850883 4.586961 154 H 11.581781 1.612820 2.973099 155 H 12.625075 2.207653 9.950274 156 H 11.588625 0.882040 9.320790 157 H 11.271226 1.576010 10.945885 158 H 9.940438 8.196333 13.010568 159 H 9.764249 6.409705 13.101637 160 H 8.855646 7.341773 11.866732 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003342 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.396842 Norm of Displacement of Cartesian Coordinates: 0.930161 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 20 -18978.9753845 -0.0009977 0.004947 0.140925 Step 20 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.997666E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.494715E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.140925E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.597011Ha -20.4146008Ha 1.46E-02 9.6m 1 Ef -18978.596435Ha -20.4140245Ha 1.14E-02 9.6m 2 Ef -18978.604136Ha -20.4217258Ha 2.39E-03 9.6m 3 Ef -18978.603546Ha -20.4211359Ha 1.20E-03 9.6m 4 Ef -18978.603413Ha -20.4210033Ha 7.04E-04 9.6m 5 Ef -18978.603379Ha -20.4209691Ha 3.90E-04 9.7m 6 Ef -18978.603388Ha -20.4209784Ha 8.96E-05 9.7m 7 Ef -18978.603403Ha -20.4209927Ha 3.98E-05 9.7m 8 Ef -18978.603406Ha -20.4209962Ha 1.88E-05 9.7m 9 Ef -18978.603408Ha -20.4209975Ha 1.08E-05 9.7m 10 Ef -18978.603409Ha -20.4209986Ha 6.23E-06 9.8m 11 Ef -18978.603410Ha -20.4209997Ha 2.55E-06 9.8m 12 Ef -18978.603410Ha -20.4210003Ha 1.15E-06 9.8m 13 Ef -18978.603411Ha -20.4210005Ha 6.72E-07 9.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16596Ha -4.516eV Energy of Lowest Unoccupied Molecular Orbital: -0.11164Ha -3.038eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.862550 19.296001 17.801239 0.004365 0.005942 0.003077 df S 13.039314 19.436692 21.377225 0.000108 0.000479 -0.001044 df Au 16.464423 20.585706 8.650575 -0.000160 -0.007288 -0.002321 df S 14.358316 22.430637 5.047668 -0.000994 -0.000683 0.001834 df Au 17.999110 24.527166 13.259870 -0.001175 0.006360 0.000055 df Au 22.175122 26.980227 15.554975 0.001051 -0.002839 0.001392 df Au 13.262330 25.532681 10.962967 0.000134 -0.003071 -0.000652 df Au 14.488516 15.318318 13.172130 -0.005043 -0.003862 0.000324 df Au 10.211755 17.752542 15.317469 0.002234 0.002906 0.000585 df Au 16.076267 10.669182 10.959765 0.003178 0.001944 -0.000808 df Au 23.278844 22.489680 13.327804 -0.000880 -0.000877 -0.000976 df Au 26.890114 20.316593 16.450485 0.005517 0.003898 0.000343 df Au 21.990437 26.474358 10.218333 0.006661 0.003156 -0.000218 df Au 27.482303 20.569537 11.143177 -0.003728 0.002601 -0.000938 df Au 13.621829 20.917093 13.181652 0.000481 -0.000835 -0.000387 df S 7.142703 14.898613 17.086011 0.002341 -0.003110 -0.000638 df S 31.327358 18.815386 9.434382 -0.001417 -0.003539 0.000412 df Au 24.230988 16.884593 13.300133 0.006387 -0.002899 0.000848 df Au 20.724385 21.222667 17.868375 0.002288 -0.006568 0.002189 df S 22.161860 23.590574 21.489704 0.001332 0.000260 -0.001457 df Au 21.695586 20.288446 8.701118 -0.005333 0.004796 -0.002055 df S 24.305542 21.278671 5.071403 0.000382 -0.000495 0.000839 df Au 24.246987 12.026059 15.454746 -0.002262 0.003137 -0.000339 df S 21.330665 29.101945 6.532741 -0.000930 0.000242 -0.000078 df S 21.186115 31.022636 17.383685 -0.003797 -0.000189 -0.001475 df Au 19.800958 13.330859 13.242928 -0.000270 0.000578 -0.000246 df S 28.066039 10.588212 17.475786 -0.001105 0.001284 0.000645 df Au 23.914690 12.510439 10.143098 0.000594 -0.006866 -0.000029 df S 26.614314 11.980375 6.504281 0.000313 0.000852 0.000314 df S 29.293649 18.952558 20.082183 -0.000191 -0.000270 0.001012 df Au 16.062728 11.226820 16.263409 0.001976 -0.007163 -0.000075 df S 13.708005 9.737602 19.898167 -0.001444 0.001243 0.000426 df S 12.670987 8.217814 9.211014 -0.001869 0.002168 0.000339 df S 12.933697 29.701143 9.169351 0.003004 0.000683 0.001185 df Au 19.962640 16.066533 17.851108 -0.007351 0.000542 0.001925 df S 21.231903 13.507755 21.411023 0.000732 -0.000182 -0.000778 df Au 18.817608 15.926038 8.634172 0.005573 0.003831 -0.001928 df S 18.319826 13.145640 5.056372 0.000817 -0.000669 0.001344 df Au 13.589918 25.133061 16.273864 -0.006617 0.001473 -0.000178 df Au 10.880532 17.784408 10.019238 -0.006796 0.003090 -0.000426 df S 9.112752 15.753759 6.336980 0.000367 -0.000321 0.000491 df S 13.363003 27.869115 19.933646 0.001874 0.000403 0.000229 df Au 10.437723 12.366688 18.543641 0.000050 0.000955 0.000255 df Au 10.901739 11.978216 7.743884 0.000243 -0.000152 -0.000350 df Au 17.310702 29.415215 18.718898 0.000966 -0.000653 0.000740 df Au 17.107305 29.367171 7.791195 -0.000877 -0.000924 -0.000646 df Au 28.682171 14.768449 18.781264 0.000863 0.000109 -0.001278 df Au 28.977176 15.400204 7.954372 0.000171 0.000136 -0.000353 df Au 20.089672 9.597478 7.083046 -0.000870 -0.001032 -0.001340 df S 22.193295 6.134519 8.950418 0.000712 0.001610 0.000721 df Au 20.779004 6.125271 13.142197 -0.001218 -0.001600 -0.000350 df Au 20.565340 9.690542 19.212520 -0.000693 0.000213 -0.000168 df S 19.690941 5.701833 17.412876 0.001512 0.000978 0.000586 df Au 26.395382 24.533140 7.283516 0.000008 0.000353 -0.000227 df S 28.340289 28.097875 9.132154 -0.000401 0.000212 0.000599 df Au 28.869179 27.003457 13.386074 -0.000111 0.000050 -0.000012 df Au 25.825681 25.064707 19.439519 -0.000206 0.001809 0.001149 df S 29.733343 26.267381 17.664229 0.000336 -0.000837 -0.001287 df Au 10.378163 22.581809 7.034194 -0.000898 0.001617 -0.002375 df S 6.304760 22.386806 8.848208 0.000528 -0.001366 0.001727 df Au 6.858709 23.402160 13.122488 0.000161 0.000495 -0.000342 df Au 10.019254 21.894603 19.222367 -0.000590 0.000048 0.000854 df S 7.011355 24.618786 17.372080 -0.000013 -0.000093 -0.000736 df Au 18.908722 18.909745 13.250554 -0.000188 0.000196 0.000181 df C 5.711890 15.503073 6.991848 0.000086 0.000022 -0.000348 df C 13.760467 6.523562 6.381991 -0.000076 -0.000032 -0.000083 df C 5.744021 16.313631 19.935312 0.000345 -0.000047 0.000046 df C 12.764967 6.500352 19.048863 0.000971 -0.000009 0.000552 df C 3.929076 23.846595 18.763784 0.001005 0.000010 0.000583 df C 4.480191 25.026322 7.516527 0.000072 -0.000551 -0.000206 df C 14.229013 19.730871 2.862202 0.000393 -0.000414 0.000029 df C 14.713443 21.677224 23.447246 0.000472 -0.000071 0.000449 df C 11.035751 30.298814 19.051313 -0.000481 -0.000347 -0.000112 df C 23.041464 31.469644 20.290732 -0.000285 -0.000532 0.000121 df C 22.794652 32.147804 7.347622 0.000162 -0.000244 0.000342 df C 11.010627 29.562387 6.277963 0.000327 0.000034 -0.000283 df C 22.038351 22.935043 3.001574 -0.000114 0.000264 -0.000303 df C 31.525186 28.396071 7.791061 -0.000610 -0.000141 -0.000422 df C 30.512370 29.375356 19.004074 -0.001010 -0.000390 0.000492 df C 23.218091 21.039649 23.603849 -0.000584 -0.000256 0.000220 df C 32.579548 19.766254 19.295191 -0.000076 0.000512 0.000357 df C 27.402754 8.762671 20.352864 0.000259 0.000365 0.000036 df C 28.504258 9.146449 7.171451 0.000272 -0.000045 -0.000111 df C 32.246069 20.601174 6.597032 -0.000243 0.000108 -0.000131 df C 20.794136 14.293141 2.901603 -0.000422 0.000371 -0.000332 df C 20.947771 3.227135 7.516367 0.000171 -0.000339 0.000338 df C 21.984635 3.458185 18.728931 -0.000370 -0.000298 0.000235 df C 18.462041 13.805285 23.496832 -0.000342 0.000279 0.000396 df H 4.932072 13.997497 5.798106 0.000051 -0.000288 0.000101 df H 4.861835 17.330140 6.502034 -0.000030 0.000322 -0.000565 df H 5.376786 15.081536 8.990722 0.000447 0.000173 0.000424 df H 12.113775 5.617390 5.503936 0.000270 -0.000196 0.000207 df H 15.102017 5.076579 7.013123 0.000109 0.000255 0.000048 df H 14.682432 7.796432 5.034925 -0.000169 0.000188 -0.000295 df H 7.198418 16.916160 21.278162 -0.000021 -0.000260 0.000283 df H 4.501871 14.897928 20.806338 -0.000287 0.000018 -0.000152 df H 4.631920 17.956313 19.335293 0.000321 0.000394 -0.000043 df H 14.501021 5.387580 18.834400 0.000026 0.000032 -0.000454 df H 11.682091 6.464427 17.284017 -0.000724 -0.000276 -0.000263 df H 11.616108 5.753640 20.605659 0.000292 -0.000038 -0.000072 df H 4.167199 23.760774 20.820690 0.000061 -0.000032 0.000083 df H 3.200265 22.046283 18.053388 -0.000089 0.000525 -0.000288 df H 2.621642 25.383901 18.277138 0.000011 0.000777 0.000473 df H 2.483347 24.697452 7.972164 -0.000211 -0.000538 -0.000515 df H 4.748275 25.010370 5.462281 0.000325 0.000067 0.000219 df H 5.097636 26.835323 8.303732 -0.000246 -0.000593 0.000349 df H 13.177295 18.146604 3.679374 -0.000216 0.000161 0.000250 df H 16.186413 19.155869 2.489342 0.000130 -0.000174 0.000126 df H 13.328017 20.363863 1.102954 0.000174 0.000336 -0.000479 df H 15.657122 23.141047 22.332421 -0.000220 -0.000561 -0.000645 df H 16.119948 20.574879 24.502031 -0.000240 -0.000102 0.000328 df H 13.356498 22.538413 24.753928 0.000167 0.000262 -0.000291 df H 10.912198 31.647505 20.622035 -0.000102 -0.000311 -0.000018 df H 9.218784 29.338789 18.779023 0.000045 -0.000046 -0.000348 df H 11.580335 31.278096 17.311512 -0.000283 0.000530 0.000243 df H 22.413294 33.234217 21.183132 0.000229 0.000053 0.000010 df H 25.035805 31.626533 19.749763 0.000035 -0.000259 0.000233 df H 22.801605 29.881826 21.593851 0.000132 0.000318 -0.000179 df H 21.992262 32.936280 9.083985 0.000060 0.000340 -0.000520 df H 22.477606 33.446870 5.762112 0.000277 0.000030 -0.000101 df H 24.822934 31.798023 7.599517 0.000202 -0.000247 0.000332 df H 9.076523 29.068506 6.835932 0.000218 -0.000204 0.000052 df H 11.735092 28.143145 4.958401 0.000229 0.000053 -0.000049 df H 11.033094 31.440533 5.400107 -0.000251 -0.000158 0.000166 df H 21.353370 21.520437 1.645167 0.000407 -0.000192 -0.000154 df H 23.003217 24.467725 1.996916 -0.000069 0.000381 0.000228 df H 20.448257 23.691519 4.090982 -0.000650 -0.000177 0.000235 df H 31.372109 28.217885 5.732242 -0.000093 -0.000024 0.000022 df H 32.808167 26.960506 8.544314 -0.000125 0.000492 0.000331 df H 32.213991 30.291685 8.276057 -0.000646 0.000602 -0.000426 df H 29.315445 30.862308 18.211744 0.000795 -0.000356 0.000030 df H 32.503031 29.756516 18.559099 0.000514 -0.000536 0.000330 df H 30.258645 29.269807 21.057236 -0.000335 0.000110 -0.000189 df H 21.588846 19.802561 23.936474 0.000117 -0.000368 -0.000261 df H 23.844620 21.893988 25.386751 -0.000301 -0.000087 0.000113 df H 24.756733 19.942924 22.758726 0.000297 0.000051 0.000007 df H 32.677518 21.827918 19.098277 -0.000164 -0.000086 -0.000471 df H 33.168956 18.861377 17.528458 0.000151 -0.000537 -0.000077 df H 33.780831 19.133647 20.862862 -0.000011 0.000268 0.000159 df H 27.130404 6.786527 19.775806 -0.000057 -0.000878 -0.000050 df H 25.702118 9.445755 21.316516 -0.000220 -0.000290 -0.000056 df H 29.049501 8.895655 21.607511 0.000007 0.000042 0.000121 df H 29.012026 9.048073 9.174525 -0.000432 0.000118 0.000006 df H 30.210311 9.213746 5.996541 0.000073 0.000128 0.000235 df H 27.337216 7.512167 6.658905 -0.000146 0.000354 -0.000429 df H 32.769097 22.513506 7.201839 -0.000133 0.000109 -0.000021 df H 30.691562 20.708281 5.235152 0.000008 -0.000031 -0.000058 df H 33.886849 19.656780 5.746397 0.000300 -0.000032 0.000066 df H 22.681042 14.070655 3.725177 0.000281 -0.000310 0.000074 df H 20.423445 16.300470 2.542311 0.000155 -0.000102 0.000265 df H 20.660024 13.215908 1.135283 -0.000018 0.000337 0.000004 df H 18.887731 3.282109 7.356342 0.000386 0.000255 -0.000541 df H 21.528447 1.627863 8.699309 -0.000207 0.000058 0.000122 df H 21.803286 3.053168 5.634329 0.000660 -0.000110 0.000107 df H 23.893215 4.248425 18.692678 -0.000565 0.000471 0.000096 df H 21.908054 1.722882 17.599858 0.000053 0.000149 -0.000075 df H 21.407107 3.052396 20.679897 -0.000722 -0.000665 0.000159 df H 18.718199 15.563308 24.566028 0.000318 -0.000390 -0.000340 df H 18.409778 12.186444 24.789341 -0.000291 -0.000170 -0.000126 df H 16.707121 13.902320 22.407334 0.000193 0.000352 -0.000066 df binding energy -20.7966998Ha -565.90724eV -13050.387kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -29.9970693Ha Electrostatic = -3.0520080Ha Exchange-correlation = 7.3221545Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3756993Ha ===================== Total DFT-D energy = -18978.9791099Ha Total Energy Binding E Time Iter Ef -18978.979110Ha -20.7966998Ha 9.9m 15 Df binding energy extrapolated to T=0K -20.7966998 Ha -565.90724 eV Evaluating last optimization step: Predicted energy change = -0.003342 Ha Actual energy change = -0.003725 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.394100 10.211004 9.420010 2 S 6.900108 10.285454 11.312340 3 Au 8.712597 10.893486 4.577687 4 S 7.598094 11.869782 2.671111 5 Au 9.524719 12.979217 7.016821 6 Au 11.734569 14.277321 8.231338 7 Au 7.018123 13.511313 5.801352 8 Au 7.666992 8.106105 6.970391 9 Au 5.403828 9.394241 8.105655 10 Au 8.507194 5.645888 5.799658 11 Au 12.318634 11.901026 7.052770 12 Au 14.229635 10.751078 8.705222 13 Au 11.636838 14.009627 5.407309 14 Au 14.543009 10.884930 5.896716 15 Au 7.208361 11.068849 6.975430 16 S 3.779755 7.884006 9.041528 17 S 16.577724 9.956673 4.992460 18 Au 12.822487 8.934942 7.038127 19 Au 10.966872 11.230552 9.455537 20 S 11.727551 12.483594 11.371862 21 Au 11.480810 10.736183 4.604433 22 S 12.861939 11.260188 2.683671 23 Au 12.830953 6.363916 8.178300 24 S 11.287702 15.400086 3.456978 25 S 11.211209 16.416472 9.199050 26 Au 10.478216 7.054387 7.007855 27 S 14.851908 5.603040 9.247788 28 Au 12.655109 6.620239 5.367496 29 S 14.083689 6.339741 3.441917 30 S 15.501531 10.029262 10.627034 31 Au 8.500030 5.940977 8.606225 32 S 7.253964 5.152917 10.529657 33 S 6.705198 4.348680 4.874259 34 S 6.844218 15.717168 4.852211 35 Au 10.563774 8.502043 9.446399 36 S 11.235439 7.147996 11.330226 37 Au 9.957849 8.427696 4.569007 38 S 9.694434 6.956373 2.675717 39 Au 7.191475 13.299843 8.611758 40 Au 5.757730 9.411103 5.301953 41 S 4.822261 8.336530 3.353386 42 S 7.071397 14.747701 10.548431 43 Au 5.523405 6.544169 9.812872 44 Au 5.768952 6.338599 4.097887 45 Au 9.160429 15.565861 9.905614 46 Au 9.052796 15.540437 4.122923 47 Au 15.177951 7.815127 9.938617 48 Au 15.334061 8.149437 4.209272 49 Au 10.630996 5.078766 3.748187 50 S 11.744186 3.246248 4.736357 51 Au 10.995775 3.241354 6.954551 52 Au 10.882709 5.128014 10.166828 53 S 10.419997 3.017280 9.214497 54 Au 13.967835 12.982378 3.854270 55 S 14.997035 14.868755 4.832528 56 Au 15.276911 14.289614 7.083605 57 Au 13.666362 13.263672 10.286951 58 S 15.734208 13.900100 9.347507 59 Au 5.491888 11.949779 3.722335 60 S 3.336335 11.846587 4.682270 61 Au 3.629473 12.383890 6.944122 62 Au 5.301961 11.586125 10.172039 63 S 3.710249 13.027700 9.192909 64 Au 10.006065 10.006606 7.011891 65 C 3.022602 8.203873 3.699927 66 C 7.281725 3.452120 3.377204 67 C 3.039605 8.632802 10.549313 68 C 6.754929 3.439838 10.080224 69 C 2.079178 12.619075 9.929367 70 C 2.370815 13.243359 3.977575 71 C 7.529669 10.441127 1.514612 72 C 7.786018 11.471093 12.407748 73 C 5.839868 16.033442 10.081521 74 C 12.193017 16.653018 10.737393 75 C 12.062410 17.011885 3.888194 76 C 5.826573 15.643742 3.322155 77 C 11.662193 12.136702 1.588364 78 C 16.682410 15.026554 4.122852 79 C 16.146451 15.544769 10.056523 80 C 12.286485 11.133703 12.490619 81 C 17.240354 10.459851 10.210575 82 C 14.500913 4.637006 10.770272 83 C 15.083804 4.840092 3.794968 84 C 17.063885 10.901672 3.490999 85 C 11.003783 7.563604 1.535462 86 C 11.085083 1.707726 3.977490 87 C 11.633768 1.829993 9.910923 88 C 9.769692 7.305442 12.433988 89 H 2.609940 7.407157 3.068225 90 H 2.572772 9.170715 3.440728 91 H 2.845273 7.980805 4.757685 92 H 6.410334 2.972595 2.912557 93 H 7.991643 2.686410 3.711185 94 H 7.769609 4.125694 2.664368 95 H 3.809239 8.951646 11.259918 96 H 2.382288 7.883644 11.010240 97 H 2.451106 9.502072 10.231796 98 H 7.673610 2.850984 9.966735 99 H 6.181897 3.420828 9.146308 100 H 6.146980 3.044695 10.904045 101 H 2.205187 12.573660 11.017835 102 H 1.693507 11.666391 9.553441 103 H 1.387313 13.432582 9.671845 104 H 1.314130 13.069329 4.218688 105 H 2.512679 13.234918 2.890515 106 H 2.697553 14.200642 4.394146 107 H 6.973124 9.602769 1.947041 108 H 8.565481 10.136849 1.317303 109 H 7.052883 10.776092 0.583658 110 H 8.285392 12.245715 11.817808 111 H 8.530309 10.887757 12.965917 112 H 7.067954 11.926814 13.099214 113 H 5.774487 16.747138 10.912711 114 H 4.878370 15.525419 9.937431 115 H 6.128049 16.551655 9.160858 116 H 11.860604 17.586790 11.209631 117 H 13.248377 16.736041 10.451125 118 H 12.066090 15.812782 11.426974 119 H 11.637804 17.429129 4.807038 120 H 11.894637 17.699321 3.049179 121 H 13.135731 16.826789 4.021491 122 H 4.803089 15.382391 3.617419 123 H 6.209943 14.892711 2.623873 124 H 5.838462 16.637614 2.857614 125 H 11.299717 11.388125 0.870585 126 H 12.172778 12.947762 1.056722 127 H 10.820752 12.537012 2.164854 128 H 16.601405 14.932262 3.033372 129 H 17.361334 14.266886 4.521456 130 H 17.046910 16.029669 4.379501 131 H 15.513066 16.331630 9.637240 132 H 17.199863 15.746470 9.821052 133 H 16.012186 15.488915 11.143010 134 H 11.424325 10.479064 12.666636 135 H 12.618030 11.585800 13.434090 136 H 13.100699 10.553341 12.043399 137 H 17.292198 11.550837 10.106373 138 H 17.552255 9.981011 9.275661 139 H 17.876046 10.125090 11.040151 140 H 14.356791 3.591275 10.464906 141 H 13.600975 4.998478 11.280214 142 H 15.372334 4.707378 11.434202 143 H 15.352503 4.788034 4.854949 144 H 15.986608 4.875705 3.173233 145 H 14.466232 3.975268 3.523741 146 H 17.340659 11.913634 3.811049 147 H 16.241275 10.958351 2.770323 148 H 17.932148 10.401920 3.040862 149 H 12.002291 7.445870 1.971279 150 H 10.807621 8.625837 1.345333 151 H 10.932814 6.993557 0.600766 152 H 9.994957 1.736817 3.892808 153 H 11.392364 0.861428 4.603476 154 H 11.537802 1.615667 2.981558 155 H 12.643745 2.248170 9.891739 156 H 11.593243 0.911710 9.313444 157 H 11.328153 1.615258 10.943330 158 H 9.905244 8.235748 12.999782 159 H 9.742035 6.448789 13.117954 160 H 8.841028 7.356791 11.857450 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002868 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.056692 Norm of Displacement of Cartesian Coordinates: 0.125069 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 21 -18978.9791099 -0.0037254 0.004548 0.018469 Step 21 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.372538E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.454814E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.184686E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.603643Ha -20.4212330Ha 1.45E-02 10.0m 1 Ef -18978.596876Ha -20.4144655Ha 1.13E-02 10.0m 2 Ef -18978.604466Ha -20.4220560Ha 2.38E-03 10.1m 3 Ef -18978.603863Ha -20.4214526Ha 1.18E-03 10.1m 4 Ef -18978.603762Ha -20.4213516Ha 7.95E-04 10.1m 5 Ef -18978.603728Ha -20.4213180Ha 5.45E-04 10.1m 6 Ef -18978.603728Ha -20.4213184Ha 8.74E-05 10.1m 7 Ef -18978.603748Ha -20.4213377Ha 3.68E-05 10.2m 8 Ef -18978.603752Ha -20.4213417Ha 1.72E-05 10.2m 9 Ef -18978.603753Ha -20.4213431Ha 1.04E-05 10.2m 10 Ef -18978.603755Ha -20.4213447Ha 3.86E-06 10.2m 11 Ef -18978.603756Ha -20.4213456Ha 1.71E-06 10.2m 12 Ef -18978.603756Ha -20.4213459Ha 8.01E-07 10.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16606Ha -4.519eV Energy of Lowest Unoccupied Molecular Orbital: -0.11164Ha -3.038eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.860973 19.292364 17.800093 0.004276 0.005978 0.003084 df S 13.045473 19.435156 21.382483 0.000162 0.000441 -0.000982 df Au 16.466859 20.590946 8.650495 -0.000267 -0.007221 -0.002318 df S 14.364398 22.428835 5.042356 -0.000953 -0.000758 0.001784 df Au 17.999153 24.527214 13.259843 -0.001165 0.006341 0.000048 df Au 22.173972 26.982277 15.556283 0.001055 -0.002795 0.001366 df Au 13.262719 25.534098 10.961438 0.000109 -0.003032 -0.000638 df Au 14.489789 15.319407 13.171567 -0.005024 -0.003872 0.000320 df Au 10.211137 17.752719 15.315864 0.002210 0.002871 0.000517 df Au 16.076762 10.669166 10.960466 0.003121 0.001932 -0.000774 df Au 23.277401 22.490197 13.328804 -0.000943 -0.000924 -0.000965 df Au 26.890268 20.316335 16.450727 0.005537 0.003864 0.000341 df Au 21.990580 26.476254 10.220078 0.006669 0.003127 -0.000184 df Au 27.482211 20.571228 11.143488 -0.003713 0.002579 -0.000892 df Au 13.623751 20.917100 13.180819 0.000566 -0.000876 -0.000370 df S 7.141821 14.901073 17.089147 0.002259 -0.003124 -0.000683 df S 31.326964 18.819025 9.430439 -0.001360 -0.003519 0.000428 df Au 24.230431 16.886823 13.300465 0.006401 -0.002901 0.000869 df Au 20.721301 21.227010 17.868341 0.002384 -0.006489 0.002182 df S 22.157825 23.585365 21.496061 0.001306 0.000209 -0.001407 df Au 21.698539 20.286254 8.701390 -0.005273 0.004845 -0.002047 df S 24.301010 21.279233 5.066442 0.000353 -0.000519 0.000767 df Au 24.249857 12.029601 15.454907 -0.002230 0.003200 -0.000447 df S 21.333797 29.106323 6.535204 -0.000861 0.000313 -0.000081 df S 21.186098 31.021959 17.392570 -0.003799 -0.000109 -0.001559 df Au 19.801318 13.333584 13.243399 -0.000281 0.000658 -0.000233 df S 28.066790 10.583395 17.477562 -0.001022 0.001246 0.000728 df Au 23.916266 12.512249 10.144401 0.000611 -0.006848 0.000048 df S 26.616639 11.978585 6.506231 0.000344 0.000777 0.000274 df S 29.298284 18.948844 20.078083 -0.000195 -0.000322 0.001050 df Au 16.061464 11.227915 16.262656 0.001957 -0.007157 -0.000156 df S 13.706130 9.734826 19.896073 -0.001463 0.001168 0.000474 df S 12.672986 8.216275 9.210131 -0.001868 0.002117 0.000374 df S 12.932919 29.701120 9.162869 0.002954 0.000760 0.001296 df Au 19.967375 16.068284 17.851086 -0.007328 0.000453 0.001906 df S 21.230741 13.515118 21.417668 0.000769 -0.000085 -0.000676 df Au 18.813781 15.926236 8.633786 0.005574 0.003695 -0.001963 df S 18.317625 13.149629 5.053167 0.000791 -0.000605 0.001300 df Au 13.588470 25.134623 16.271572 -0.006627 0.001475 -0.000251 df Au 10.881197 17.783717 10.018894 -0.006805 0.003105 -0.000394 df S 9.109513 15.751821 6.338652 0.000311 -0.000300 0.000483 df S 13.355824 27.873247 19.929792 0.001831 0.000423 0.000265 df Au 10.437741 12.370553 18.548430 0.000060 0.001041 0.000349 df Au 10.903235 11.976271 7.741609 0.000267 -0.000182 -0.000392 df Au 17.309748 29.414015 18.725568 0.001062 -0.000704 0.000860 df Au 17.107152 29.366170 7.785047 -0.000929 -0.000995 -0.000760 df Au 28.683014 14.765398 18.778241 0.000840 0.000162 -0.001308 df Au 28.977015 15.402457 7.952156 0.000172 0.000148 -0.000375 df Au 20.088070 9.601725 7.080737 -0.000868 -0.001017 -0.001339 df S 22.190428 6.138263 8.949686 0.000734 0.001567 0.000704 df Au 20.776045 6.133799 13.141948 -0.001225 -0.001586 -0.000354 df Au 20.565668 9.698523 19.215698 -0.000702 0.000216 -0.000178 df S 19.691585 5.709731 17.414143 0.001502 0.000928 0.000590 df Au 26.392376 24.531219 7.281666 0.000068 0.000330 -0.000198 df S 28.337968 28.095319 9.131645 -0.000445 0.000284 0.000556 df Au 28.864371 27.000246 13.386423 -0.000091 0.000074 -0.000018 df Au 25.819399 25.061742 19.442281 -0.000259 0.001885 0.001121 df S 29.727060 26.264316 17.665712 0.000416 -0.000856 -0.001232 df Au 10.385237 22.580604 7.031924 -0.000874 0.001671 -0.002362 df S 6.312451 22.385754 8.848572 0.000524 -0.001432 0.001696 df Au 6.864451 23.399202 13.124286 0.000112 0.000534 -0.000341 df Au 10.023938 21.891048 19.226146 -0.000625 0.000018 0.000854 df S 7.014628 24.614050 17.374971 -0.000050 -0.000067 -0.000710 df Au 18.909058 18.910623 13.250465 -0.000193 0.000195 0.000189 df C 5.710767 15.498258 7.003750 0.000071 0.000020 -0.000358 df C 13.763868 6.522140 6.381538 -0.000070 -0.000022 -0.000101 df C 5.744700 16.318052 19.938267 0.000368 -0.000059 0.000047 df C 12.759148 6.500893 19.038442 0.001000 0.000001 0.000565 df C 3.932673 23.837017 18.763902 0.001091 0.000017 0.000583 df C 4.490644 25.029017 7.520724 0.000010 -0.000590 -0.000233 df C 14.236060 19.726748 2.860000 0.000391 -0.000436 0.000027 df C 14.723537 21.679552 23.445410 0.000570 -0.000029 0.000496 df C 11.033576 30.304169 19.036717 -0.000497 -0.000322 -0.000148 df C 23.040507 31.463464 20.301262 -0.000300 -0.000607 0.000141 df C 22.793011 32.152688 7.356387 0.000122 -0.000265 0.000371 df C 11.011490 29.558174 6.270249 0.000360 0.000044 -0.000378 df C 22.030955 22.937312 3.001122 -0.000141 0.000320 -0.000340 df C 31.524501 28.386476 7.793217 -0.000624 -0.000199 -0.000406 df C 30.501303 29.374095 19.003317 -0.001123 -0.000440 0.000506 df C 23.215999 21.029906 23.603693 -0.000602 -0.000253 0.000265 df C 32.583154 19.759891 19.283355 -0.000047 0.000515 0.000389 df C 27.400172 8.761851 20.356309 0.000280 0.000449 0.000036 df C 28.508186 9.147851 7.181940 0.000283 -0.000053 -0.000074 df C 32.243019 20.604504 6.591866 -0.000270 0.000108 -0.000170 df C 20.793541 14.298298 2.901059 -0.000486 0.000388 -0.000365 df C 20.942300 3.229826 7.520141 0.000174 -0.000372 0.000343 df C 21.989455 3.467073 18.724661 -0.000333 -0.000301 0.000266 df C 18.456255 13.812826 23.497356 -0.000403 0.000280 0.000444 df H 4.927531 13.994151 5.810306 0.000046 -0.000310 0.000107 df H 4.858476 17.325927 6.519770 -0.000031 0.000346 -0.000589 df H 5.383204 15.073024 9.003145 0.000491 0.000162 0.000442 df H 12.117130 5.618629 5.500840 0.000278 -0.000201 0.000211 df H 15.102173 5.072768 7.013807 0.000091 0.000249 0.000055 df H 14.689694 7.794383 5.036470 -0.000159 0.000195 -0.000301 df H 7.199936 16.925337 21.278032 -0.000020 -0.000243 0.000289 df H 4.506472 14.901221 20.813170 -0.000294 0.000003 -0.000148 df H 4.628452 17.957694 19.337606 0.000319 0.000410 -0.000041 df H 14.494092 5.385944 18.826600 0.000025 0.000037 -0.000442 df H 11.680367 6.469217 17.270761 -0.000756 -0.000303 -0.000303 df H 11.605533 5.753230 20.591244 0.000285 -0.000033 -0.000080 df H 4.167813 23.756434 20.821400 0.000042 -0.000022 0.000086 df H 3.210757 22.032802 18.056472 -0.000072 0.000505 -0.000285 df H 2.621240 25.369121 18.271352 -0.000027 0.000786 0.000462 df H 2.494308 24.706508 7.983061 -0.000201 -0.000497 -0.000478 df H 4.752877 25.011830 5.465741 0.000344 0.000095 0.000234 df H 5.115718 26.836440 8.305471 -0.000202 -0.000622 0.000340 df H 13.188171 18.141931 3.680915 -0.000213 0.000173 0.000279 df H 16.193920 19.154636 2.485045 0.000139 -0.000156 0.000109 df H 13.332053 20.356921 1.101203 0.000187 0.000373 -0.000509 df H 15.660995 23.143160 22.325378 -0.000301 -0.000601 -0.000679 df H 16.135224 20.580072 24.496151 -0.000253 -0.000107 0.000331 df H 13.369850 22.539844 24.755975 0.000171 0.000252 -0.000296 df H 10.909071 31.657243 20.603566 -0.000103 -0.000321 -0.000019 df H 9.216056 29.345053 18.764898 0.000051 -0.000059 -0.000334 df H 11.581346 31.278066 17.294782 -0.000312 0.000559 0.000240 df H 22.410750 33.225751 21.197217 0.000236 0.000067 0.000017 df H 25.035061 31.623697 19.762035 0.000044 -0.000245 0.000258 df H 22.801466 29.872813 21.600868 0.000149 0.000344 -0.000199 df H 21.990271 32.936640 9.094631 0.000082 0.000364 -0.000529 df H 22.474260 33.454819 5.773627 0.000281 0.000051 -0.000106 df H 24.821805 31.804548 7.606756 0.000213 -0.000270 0.000317 df H 9.076560 29.067522 6.828018 0.000225 -0.000200 0.000046 df H 11.735045 28.135030 4.954571 0.000215 0.000037 -0.000016 df H 11.036174 31.434461 5.388616 -0.000264 -0.000171 0.000183 df H 21.340937 21.521752 1.648340 0.000433 -0.000224 -0.000139 df H 22.995861 24.467090 1.992059 -0.000047 0.000368 0.000211 df H 20.444367 23.697121 4.093542 -0.000683 -0.000172 0.000257 df H 31.372075 28.213824 5.733851 -0.000078 -0.000006 0.000017 df H 32.802211 26.944868 8.543877 -0.000132 0.000475 0.000342 df H 32.219556 30.278633 8.282982 -0.000652 0.000612 -0.000444 df H 29.298107 30.857571 18.214256 0.000815 -0.000366 0.000034 df H 32.489618 29.760814 18.552230 0.000532 -0.000532 0.000308 df H 30.254124 29.268130 21.057251 -0.000320 0.000128 -0.000199 df H 21.585702 19.794946 23.938815 0.000120 -0.000362 -0.000258 df H 23.848670 21.880738 25.386038 -0.000297 -0.000080 0.000109 df H 24.750137 19.931932 22.752172 0.000286 0.000041 -0.000014 df H 32.683295 21.822034 19.092583 -0.000168 -0.000083 -0.000468 df H 33.166261 18.859647 17.512077 0.000149 -0.000529 -0.000121 df H 33.788005 19.120896 20.845614 -0.000020 0.000243 0.000145 df H 27.122747 6.785593 19.781419 -0.000085 -0.000947 -0.000054 df H 25.701467 9.449294 21.320237 -0.000238 -0.000311 -0.000054 df H 29.047904 8.891467 21.610056 0.000022 0.000018 0.000119 df H 29.017405 9.057543 9.184973 -0.000447 0.000144 -0.000013 df H 30.213344 9.211648 6.005478 0.000070 0.000127 0.000234 df H 27.341121 7.511562 6.675987 -0.000158 0.000380 -0.000449 df H 32.767767 22.516569 7.196093 -0.000126 0.000120 -0.000019 df H 30.686988 20.712488 5.231806 0.000006 -0.000021 -0.000052 df H 33.882665 19.659403 5.739666 0.000325 -0.000035 0.000072 df H 22.679496 14.079084 3.727917 0.000303 -0.000319 0.000085 df H 20.420953 16.304756 2.539227 0.000154 -0.000119 0.000265 df H 20.664085 13.219065 1.135720 0.000000 0.000337 0.000024 df H 18.881683 3.283325 7.367770 0.000382 0.000263 -0.000528 df H 21.527906 1.631581 8.701980 -0.000211 0.000067 0.000114 df H 21.791419 3.055518 5.635267 0.000666 -0.000114 0.000100 df H 23.897849 4.257032 18.678646 -0.000604 0.000500 0.000054 df H 21.907864 1.730391 17.598104 0.000056 0.000152 -0.000070 df H 21.420029 3.063665 20.678621 -0.000727 -0.000706 0.000175 df H 18.708292 15.573288 24.563151 0.000331 -0.000412 -0.000394 df H 18.403970 12.196399 24.792830 -0.000277 -0.000171 -0.000123 df H 16.703551 13.905775 22.404118 0.000221 0.000358 -0.000060 df binding energy -20.7971885Ha -565.92053eV -13050.693kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.0268919Ha Electrostatic = -3.0219260Ha Exchange-correlation = 7.3215497Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3758425Ha ===================== Total DFT-D energy = -18978.9795985Ha Total Energy Binding E Time Iter Ef -18978.979599Ha -20.7971885Ha 10.4m 14 Df binding energy extrapolated to T=0K -20.7971885 Ha -565.92053 eV Evaluating last optimization step: Predicted energy change = -0.002868 Ha Actual energy change = -0.000489 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.393265 10.209079 9.419403 2 S 6.903367 10.284642 11.315123 3 Au 8.713887 10.896260 4.577645 4 S 7.601312 11.868828 2.668300 5 Au 9.524742 12.979243 7.016807 6 Au 11.733961 14.278406 8.232030 7 Au 7.018329 13.512063 5.800543 8 Au 7.667666 8.106681 6.970093 9 Au 5.403501 9.394335 8.104806 10 Au 8.507456 5.645879 5.800029 11 Au 12.317870 11.901300 7.053299 12 Au 14.229717 10.750942 8.705350 13 Au 11.636914 14.010630 5.408233 14 Au 14.542959 10.885825 5.896880 15 Au 7.209379 11.068853 6.974989 16 S 3.779289 7.885308 9.043187 17 S 16.577516 9.958599 4.990374 18 Au 12.822192 8.936122 7.038303 19 Au 10.965240 11.232850 9.455519 20 S 11.725416 12.480838 11.375225 21 Au 11.482372 10.735023 4.604577 22 S 12.859541 11.260485 2.681046 23 Au 12.832472 6.365791 8.178384 24 S 11.289359 15.402403 3.458281 25 S 11.211200 16.416114 9.203752 26 Au 10.478406 7.055829 7.008105 27 S 14.852306 5.600491 9.248728 28 Au 12.655943 6.621197 5.368186 29 S 14.084919 6.338794 3.442949 30 S 15.503984 10.027297 10.624864 31 Au 8.499361 5.941557 8.605827 32 S 7.252972 5.151448 10.528548 33 S 6.706255 4.347866 4.873791 34 S 6.843806 15.717156 4.848781 35 Au 10.566280 8.502970 9.446388 36 S 11.234824 7.151892 11.333742 37 Au 9.955824 8.427801 4.568803 38 S 9.693270 6.958484 2.674021 39 Au 7.190708 13.300670 8.610545 40 Au 5.758082 9.410738 5.301770 41 S 4.820547 8.335505 3.354270 42 S 7.067598 14.749887 10.546392 43 Au 5.523414 6.546215 9.815406 44 Au 5.769743 6.337570 4.096683 45 Au 9.159924 15.565226 9.909144 46 Au 9.052715 15.539908 4.119669 47 Au 15.178397 7.813512 9.937017 48 Au 15.333976 8.150629 4.208100 49 Au 10.630149 5.081014 3.746965 50 S 11.742669 3.248229 4.735970 51 Au 10.994209 3.245867 6.954419 52 Au 10.882883 5.132237 10.168509 53 S 10.420338 3.021460 9.215167 54 Au 13.966244 12.981362 3.853292 55 S 14.995807 14.867403 4.832259 56 Au 15.274367 14.287915 7.083790 57 Au 13.663038 13.262103 10.288412 58 S 15.730883 13.898477 9.348292 59 Au 5.495631 11.949141 3.721134 60 S 3.340405 11.846031 4.682462 61 Au 3.632511 12.382324 6.945073 62 Au 5.304440 11.584244 10.174038 63 S 3.711981 13.025194 9.194439 64 Au 10.006243 10.007071 7.011844 65 C 3.022008 8.201325 3.706225 66 C 7.283525 3.451368 3.376965 67 C 3.039964 8.635141 10.550877 68 C 6.751850 3.440124 10.074710 69 C 2.081081 12.614006 9.929429 70 C 2.376346 13.244785 3.979796 71 C 7.533398 10.438946 1.513447 72 C 7.791360 11.472325 12.406777 73 C 5.838717 16.036276 10.073797 74 C 12.192511 16.649748 10.742965 75 C 12.061542 17.014470 3.892832 76 C 5.827029 15.641512 3.318073 77 C 11.658279 12.137903 1.588125 78 C 16.682047 15.021476 4.123993 79 C 16.140594 15.544102 10.056122 80 C 12.285378 11.128547 12.490536 81 C 17.242262 10.456484 10.204312 82 C 14.499546 4.636572 10.772095 83 C 15.085882 4.840835 3.800519 84 C 17.062271 10.903434 3.488265 85 C 11.003468 7.566334 1.535174 86 C 11.082188 1.709150 3.979487 87 C 11.636319 1.834696 9.908664 88 C 9.766630 7.309433 12.434265 89 H 2.607537 7.405386 3.074682 90 H 2.570995 9.168486 3.450114 91 H 2.848669 7.976301 4.764259 92 H 6.412109 2.973250 2.910919 93 H 7.991726 2.684393 3.711547 94 H 7.773452 4.124610 2.665185 95 H 3.810042 8.956503 11.259850 96 H 2.384722 7.885387 11.013855 97 H 2.449271 9.502803 10.233020 98 H 7.669943 2.850119 9.962608 99 H 6.180984 3.423362 9.139293 100 H 6.141384 3.044478 10.896417 101 H 2.205512 12.571363 11.018210 102 H 1.699059 11.659257 9.555074 103 H 1.387100 13.424761 9.668783 104 H 1.319931 13.074121 4.224454 105 H 2.515114 13.235690 2.892346 106 H 2.707121 14.201233 4.395066 107 H 6.978880 9.600297 1.947857 108 H 8.569454 10.136197 1.315029 109 H 7.055019 10.772419 0.582732 110 H 8.287442 12.246833 11.814081 111 H 8.538393 10.890505 12.962805 112 H 7.075020 11.927572 13.100298 113 H 5.772832 16.752291 10.902938 114 H 4.876927 15.528733 9.929956 115 H 6.128584 16.551640 9.152004 116 H 11.859258 17.582310 11.217084 117 H 13.247984 16.734540 10.457618 118 H 12.066016 15.808012 11.430687 119 H 11.636750 17.429319 4.812671 120 H 11.892866 17.703528 3.055272 121 H 13.135134 16.830242 4.025322 122 H 4.803109 15.381870 3.613232 123 H 6.209918 14.888417 2.621846 124 H 5.840092 16.634401 2.851533 125 H 11.293137 11.388821 0.872264 126 H 12.168886 12.947426 1.054152 127 H 10.818693 12.539976 2.166209 128 H 16.601387 14.930113 3.034223 129 H 17.358183 14.258610 4.521225 130 H 17.049855 16.022762 4.383165 131 H 15.503891 16.329123 9.638569 132 H 17.192765 15.748745 9.817417 133 H 16.009793 15.488028 11.143017 134 H 11.422662 10.475034 12.667875 135 H 12.620173 11.578788 13.433713 136 H 13.097209 10.547524 12.039931 137 H 17.295255 11.547723 10.103360 138 H 17.550830 9.980095 9.266992 139 H 17.879842 10.118342 11.031024 140 H 14.352740 3.590781 10.467876 141 H 13.600631 5.000351 11.282184 142 H 15.371489 4.705162 11.435549 143 H 15.355350 4.793046 4.860478 144 H 15.988213 4.874594 3.177962 145 H 14.468298 3.974947 3.532780 146 H 17.339955 11.915255 3.808008 147 H 16.238855 10.960576 2.768553 148 H 17.929934 10.403308 3.037300 149 H 12.001473 7.450330 1.972729 150 H 10.806303 8.628105 1.343701 151 H 10.934963 6.995228 0.600997 152 H 9.991756 1.737461 3.898856 153 H 11.392077 0.863395 4.604889 154 H 11.531522 1.616910 2.982055 155 H 12.646197 2.252724 9.884314 156 H 11.593142 0.915683 9.312515 157 H 11.334991 1.621222 10.942655 158 H 9.900002 8.241029 12.998260 159 H 9.738962 6.454056 13.119801 160 H 8.839138 7.358619 11.855749 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003435 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2572 primitive internals Geometry optimization: predicted energy change is -0.000467 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.081970 Norm of Displacement of Cartesian Coordinates: 0.214966 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 22 -18978.9795985 -0.0004887 0.004233 0.041587 Step 22 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.488664E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.423330E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.415875E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.604079Ha -20.4216694Ha 1.45E-02 10.5m 1 Ef -18978.597589Ha -20.4151793Ha 1.13E-02 10.5m 2 Ef -18978.605163Ha -20.4227529Ha 2.37E-03 10.5m 3 Ef -18978.604577Ha -20.4221670Ha 1.18E-03 10.5m 4 Ef -18978.604473Ha -20.4220634Ha 7.80E-04 10.5m 5 Ef -18978.604441Ha -20.4220311Ha 5.27E-04 10.6m 6 Ef -18978.604444Ha -20.4220335Ha 8.78E-05 10.6m 7 Ef -18978.604463Ha -20.4220528Ha 3.70E-05 10.6m 8 Ef -18978.604467Ha -20.4220568Ha 1.73E-05 10.6m 9 Ef -18978.604468Ha -20.4220582Ha 1.04E-05 10.6m 10 Ef -18978.604470Ha -20.4220595Ha 4.90E-06 10.7m 11 Ef -18978.604470Ha -20.4220605Ha 2.09E-06 10.7m 12 Ef -18978.604471Ha -20.4220609Ha 9.05E-07 10.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16618Ha -4.522eV Energy of Lowest Unoccupied Molecular Orbital: -0.11162Ha -3.037eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.861078 19.284461 17.799911 0.004067 0.006007 0.003010 df S 13.051708 19.426613 21.386810 -0.000043 0.000049 -0.000965 df Au 16.469718 20.595215 8.652968 -0.000393 -0.007257 -0.002448 df S 14.371126 22.422672 5.037889 -0.000661 -0.000401 0.001734 df Au 17.999443 24.524234 13.262064 -0.001129 0.006318 0.000026 df Au 22.173140 26.981838 15.558705 0.000926 -0.002722 0.001110 df Au 13.262572 25.532319 10.963825 0.000186 -0.002950 -0.000435 df Au 14.492713 15.317766 13.173706 -0.004992 -0.003865 0.000317 df Au 10.213312 17.749572 15.320125 0.002186 0.002941 0.000577 df Au 16.078183 10.666898 10.962568 0.003025 0.001959 -0.000673 df Au 23.275807 22.488364 13.329945 -0.001036 -0.001035 -0.000955 df Au 26.891093 20.314303 16.449844 0.005496 0.003823 0.000364 df Au 21.988485 26.475789 10.222668 0.006446 0.003081 -0.000120 df Au 27.480799 20.570768 11.141284 -0.003693 0.002563 -0.000934 df Au 13.626938 20.913946 13.183593 0.000694 -0.000922 -0.000249 df S 7.144670 14.899675 17.098927 0.002362 -0.003006 -0.000363 df S 31.324120 18.820841 9.422215 -0.001377 -0.003340 0.000295 df Au 24.230095 16.886958 13.300140 0.006380 -0.002868 0.000891 df Au 20.719734 21.229172 17.868585 0.002513 -0.006446 0.002174 df S 22.156555 23.574824 21.504104 0.000836 0.000195 -0.001330 df Au 21.702349 20.280810 8.702911 -0.005219 0.004951 -0.002068 df S 24.297786 21.275569 5.063141 0.000420 -0.000483 0.000776 df Au 24.253842 12.031289 15.455659 -0.002184 0.003188 -0.000407 df S 21.332003 29.109210 6.540353 -0.000858 0.000211 -0.000198 df S 21.186660 31.019474 17.401839 -0.003675 -0.000252 -0.001057 df Au 19.802691 13.334089 13.244842 -0.000297 0.000763 -0.000178 df S 28.068752 10.578494 17.478974 -0.000935 0.000948 0.000502 df Au 23.916828 12.512347 10.144206 0.000552 -0.006827 -0.000065 df S 26.615292 11.975064 6.505595 0.000133 0.001069 0.000187 df S 29.304230 18.945214 20.072809 -0.000041 -0.000436 0.000840 df Au 16.063330 11.227010 16.264971 0.002012 -0.007115 -0.000049 df S 13.710488 9.730270 19.897860 -0.001197 0.001108 0.000410 df S 12.675252 8.211786 9.212716 -0.001859 0.002158 0.000200 df S 12.929867 29.699232 9.163233 0.003103 0.000620 0.000835 df Au 19.975584 16.067257 17.850964 -0.007322 0.000270 0.001912 df S 21.233509 13.520417 21.423741 0.000880 -0.000277 -0.000742 df Au 18.808829 15.924416 8.635091 0.005599 0.003524 -0.002042 df S 18.317472 13.155296 5.049077 0.000685 -0.000541 0.001298 df Au 13.588585 25.132690 16.273493 -0.006647 0.001421 -0.000197 df Au 10.882649 17.779659 10.022404 -0.006666 0.002971 -0.000372 df S 9.105830 15.746520 6.345166 0.000670 -0.000251 0.000224 df S 13.350950 27.874703 19.928582 0.001563 0.000270 0.000204 df Au 10.440222 12.362466 18.548948 0.000097 0.000569 0.000045 df Au 10.901786 11.971890 7.747953 0.000112 -0.000126 -0.000271 df Au 17.301158 29.419267 18.718727 0.000495 -0.000360 0.000356 df Au 17.109346 29.373237 7.798861 -0.000394 -0.000519 -0.000219 df Au 28.677539 14.758784 18.788161 0.000429 -0.000127 -0.000779 df Au 28.973347 15.401753 7.949650 0.000128 0.000094 -0.000304 df Au 20.093210 9.609861 7.075830 -0.000677 -0.001044 -0.001403 df S 22.196505 6.148134 8.945758 0.000826 0.001551 0.000801 df Au 20.779467 6.145251 13.137145 -0.001196 -0.001584 -0.000392 df Au 20.568790 9.708141 19.213852 -0.000723 0.000330 -0.000298 df S 19.691352 5.721588 17.408636 0.001184 0.000913 0.000684 df Au 26.396984 24.522952 7.278653 0.000029 0.000161 -0.000192 df S 28.352061 28.080742 9.132878 -0.000142 0.000110 0.000577 df Au 28.862090 26.986143 13.390347 -0.000282 -0.000033 0.000032 df Au 25.822898 25.051354 19.456670 0.000033 0.001414 0.001390 df S 29.723933 26.268254 17.673253 0.000213 -0.000750 -0.001223 df Au 10.387566 22.579553 7.018979 -0.000983 0.001485 -0.002512 df S 6.313446 22.404448 8.834648 0.000422 -0.001211 0.001883 df Au 6.880668 23.398759 13.113262 0.000306 0.000137 -0.000120 df Au 10.034151 21.879820 19.221198 -0.000471 -0.000098 0.000601 df S 7.028265 24.605018 17.366486 0.000011 0.000056 -0.000566 df Au 18.910336 18.908921 13.251657 -0.000191 0.000191 0.000211 df C 5.707080 15.484268 7.013557 0.000087 0.000013 -0.000196 df C 13.760113 6.512822 6.384805 0.000056 -0.000014 -0.000092 df C 5.744018 16.317839 19.945591 0.000099 0.000076 0.000005 df C 12.748139 6.501034 19.041068 0.000593 0.000033 0.000228 df C 3.940257 23.825475 18.741509 0.000755 0.000133 0.000367 df C 4.495127 25.048969 7.502229 -0.000052 -0.000465 -0.000308 df C 14.246856 19.704090 2.875594 0.000197 -0.000211 0.000015 df C 14.726212 21.673766 23.451250 0.000397 -0.000008 0.000227 df C 11.046680 30.317959 19.027291 -0.000280 -0.000224 -0.000018 df C 23.037791 31.470119 20.310800 -0.000032 -0.000202 0.000087 df C 22.774128 32.162197 7.365332 0.000107 -0.000238 0.000004 df C 11.001497 29.568072 6.274464 0.000064 -0.000104 -0.000269 df C 22.019804 22.938176 3.011080 -0.000270 0.000277 -0.000211 df C 31.540769 28.376622 7.799206 -0.000412 -0.000080 -0.000321 df C 30.490437 29.387138 18.996621 -0.000485 -0.000524 0.000384 df C 23.221158 21.010929 23.597505 -0.000382 -0.000158 0.000127 df C 32.588869 19.751451 19.272598 -0.000023 0.000506 0.000244 df C 27.396760 8.768642 20.362867 0.000221 0.000166 0.000020 df C 28.515527 9.147698 7.177863 0.000156 0.000062 -0.000126 df C 32.239581 20.603036 6.581965 -0.000069 0.000087 -0.000156 df C 20.798156 14.308875 2.904879 -0.000166 0.000238 -0.000083 df C 20.940282 3.244277 7.515109 0.000159 -0.000200 0.000271 df C 21.985174 3.474780 18.719738 -0.000218 -0.000183 0.000176 df C 18.451613 13.818889 23.493643 -0.000226 0.000086 0.000264 df H 4.926114 13.983588 5.814868 0.000041 -0.000236 0.000221 df H 4.849377 17.310465 6.537623 -0.000021 -0.000026 -0.000378 df H 5.374543 15.051603 9.009917 0.000124 0.000278 0.000129 df H 12.109128 5.614590 5.505819 0.000121 -0.000216 0.000177 df H 15.095048 5.059269 7.015269 0.000192 0.000158 -0.000016 df H 14.688396 7.781891 5.039031 -0.000224 0.000104 -0.000177 df H 7.198931 16.931657 21.282417 -0.000026 -0.000265 0.000193 df H 4.510710 14.899332 20.824097 -0.000266 0.000094 -0.000180 df H 4.621791 17.952230 19.342983 0.000317 0.000305 0.000057 df H 14.477710 5.377564 18.831520 -0.000000 0.000104 -0.000378 df H 11.672817 6.478865 17.272580 -0.000513 -0.000068 0.000006 df H 11.589147 5.759101 20.593064 0.000240 -0.000119 0.000054 df H 4.169539 23.748286 20.799750 0.000200 -0.000030 0.000028 df H 3.222554 22.019242 18.035058 -0.000148 0.000504 -0.000204 df H 2.630590 25.355338 18.240384 0.000123 0.000627 0.000463 df H 2.500205 24.732007 7.974789 -0.000189 -0.000515 -0.000403 df H 4.748648 25.018124 5.445883 0.000358 0.000110 0.000080 df H 5.124185 26.861565 8.272376 -0.000344 -0.000446 0.000197 df H 13.204466 18.120595 3.705846 -0.000218 0.000067 0.000050 df H 16.205926 19.134005 2.504864 0.000071 -0.000154 0.000191 df H 13.340355 20.315334 1.112686 0.000313 0.000062 -0.000198 df H 15.665696 23.146260 22.343743 0.000052 -0.000334 -0.000238 df H 16.140744 20.574403 24.498418 -0.000162 -0.000061 0.000210 df H 13.370510 22.526874 24.764796 0.000127 0.000336 -0.000278 df H 10.928111 31.678134 20.588860 -0.000199 -0.000218 0.000096 df H 9.222938 29.371136 18.754277 0.000100 -0.000128 -0.000268 df H 11.611038 31.277843 17.282818 0.000086 0.000380 0.000226 df H 22.402727 33.233234 21.201149 0.000167 0.000073 -0.000031 df H 25.031835 31.633540 19.770090 0.000104 -0.000195 0.000121 df H 22.799515 29.881186 21.614000 0.000006 0.000141 -0.000045 df H 21.965049 32.933357 9.107173 -0.000146 0.000303 -0.000255 df H 22.444401 33.464896 5.785605 0.000303 -0.000042 -0.000118 df H 24.805228 31.829117 7.613346 0.000005 -0.000195 0.000281 df H 9.065507 29.082517 6.833675 0.000059 -0.000211 -0.000070 df H 11.717148 28.146906 4.952475 0.000147 0.000151 -0.000014 df H 11.031417 31.447305 5.398289 -0.000193 -0.000031 0.000161 df H 21.314408 21.528473 1.660320 0.000335 -0.000059 -0.000200 df H 22.981029 24.466606 1.997361 -0.000169 0.000266 0.000294 df H 20.443524 23.701130 4.114118 -0.000358 -0.000329 0.000115 df H 31.386151 28.214291 5.739085 -0.000154 -0.000051 0.000007 df H 32.818373 26.930686 8.540622 -0.000142 0.000638 0.000254 df H 32.238800 30.265110 8.298757 -0.000518 0.000578 -0.000465 df H 29.273854 30.861599 18.208544 0.000607 -0.000103 -0.000141 df H 32.473822 29.785786 18.536500 0.000385 -0.000380 0.000424 df H 30.252747 29.283442 21.052231 -0.000310 0.000023 -0.000073 df H 21.589959 19.777470 23.933305 0.000075 -0.000265 -0.000338 df H 23.862139 21.852689 25.381112 -0.000251 -0.000155 0.000120 df H 24.750160 19.914325 22.735780 0.000279 0.000067 0.000030 df H 32.693516 21.813797 19.086478 -0.000053 -0.000096 -0.000467 df H 33.167722 18.854673 17.498967 0.000112 -0.000367 0.000086 df H 33.795410 19.107358 20.831331 -0.000033 0.000255 0.000113 df H 27.114172 6.793627 19.792690 0.000071 -0.000320 -0.000088 df H 25.700657 9.465978 21.323861 -0.000207 -0.000198 -0.000081 df H 29.044867 8.898005 21.615926 -0.000009 0.000061 0.000088 df H 29.036770 9.058200 9.178107 -0.000340 -0.000105 0.000011 df H 30.215077 9.214949 5.993246 0.000078 0.000109 0.000246 df H 27.354303 7.504225 6.680929 0.000029 0.000136 -0.000343 df H 32.767376 22.514611 7.184494 -0.000125 0.000062 -0.000021 df H 30.682204 20.711477 5.223572 0.000026 -0.000075 -0.000035 df H 33.876352 19.655695 5.728000 0.000160 0.000067 0.000090 df H 22.681751 14.095302 3.736912 0.000123 -0.000235 -0.000018 df H 20.422362 16.314781 2.540791 0.000147 0.000027 0.000261 df H 20.675914 13.228086 1.139566 -0.000054 0.000234 -0.000065 df H 18.878894 3.298704 7.371640 0.000296 0.000243 -0.000559 df H 21.530111 1.644218 8.692541 -0.000171 0.000112 0.000171 df H 21.781041 3.072549 5.626340 0.000641 -0.000111 0.000093 df H 23.899584 4.250515 18.674698 -0.000490 0.000186 0.000343 df H 21.893991 1.735583 17.597622 0.000080 0.000147 -0.000155 df H 21.414647 3.081435 20.674799 -0.000679 -0.000456 -0.000019 df H 18.692551 15.581128 24.561194 0.000171 -0.000139 -0.000082 df H 18.397969 12.204087 24.790691 -0.000250 -0.000068 -0.000182 df H 16.701683 13.906398 22.394800 0.000081 0.000357 -0.000088 df binding energy -20.7980432Ha -565.94379eV -13051.230kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.0436931Ha Electrostatic = -3.0055346Ha Exchange-correlation = 7.3212444Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3759822Ha ===================== Total DFT-D energy = -18978.9804532Ha Total Energy Binding E Time Iter Ef -18978.980453Ha -20.7980432Ha 10.8m 14 Df binding energy extrapolated to T=0K -20.7980432 Ha -565.94379 eV Evaluating last optimization step: Predicted energy change = -0.000467 Ha Actual energy change = -0.000855 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.393321 10.204897 9.419307 2 S 6.906667 10.280121 11.317412 3 Au 8.715400 10.898518 4.578953 4 S 7.604873 11.865567 2.665936 5 Au 9.524895 12.977666 7.017982 6 Au 11.733520 14.278174 8.233312 7 Au 7.018251 13.511121 5.801806 8 Au 7.669213 8.105813 6.971225 9 Au 5.404652 9.392669 8.107061 10 Au 8.508208 5.644679 5.801141 11 Au 12.317027 11.900330 7.053903 12 Au 14.230154 10.749866 8.704883 13 Au 11.635805 14.010384 5.409603 14 Au 14.542213 10.885582 5.895714 15 Au 7.211065 11.067184 6.976457 16 S 3.780796 7.884569 9.048362 17 S 16.576011 9.959560 4.986022 18 Au 12.822014 8.936193 7.038131 19 Au 10.964411 11.233994 9.455648 20 S 11.724744 12.475260 11.379482 21 Au 11.484389 10.732142 4.605382 22 S 12.857835 11.258546 2.679299 23 Au 12.834581 6.366684 8.178783 24 S 11.288410 15.403930 3.461006 25 S 11.211498 16.414799 9.208657 26 Au 10.479133 7.056096 7.008869 27 S 14.853344 5.597898 9.249475 28 Au 12.656240 6.621249 5.368083 29 S 14.084206 6.336931 3.442613 30 S 15.507131 10.025376 10.622073 31 Au 8.500348 5.941078 8.607052 32 S 7.255278 5.149037 10.529494 33 S 6.707455 4.345490 4.875160 34 S 6.842191 15.716157 4.848974 35 Au 10.570624 8.502426 9.446323 36 S 11.236289 7.154697 11.336956 37 Au 9.953203 8.426838 4.569493 38 S 9.693189 6.961483 2.671856 39 Au 7.190770 13.299647 8.611562 40 Au 5.758850 9.408591 5.303628 41 S 4.818598 8.332699 3.357717 42 S 7.065019 14.750658 10.545752 43 Au 5.524727 6.541935 9.815681 44 Au 5.768977 6.335251 4.100040 45 Au 9.155379 15.568005 9.905524 46 Au 9.053876 15.543647 4.126980 47 Au 15.175500 7.810012 9.942267 48 Au 15.332035 8.150257 4.206774 49 Au 10.632869 5.085320 3.744368 50 S 11.745885 3.253452 4.733891 51 Au 10.996020 3.251927 6.951878 52 Au 10.884535 5.137327 10.167532 53 S 10.420215 3.027734 9.212253 54 Au 13.968682 12.976988 3.851697 55 S 15.003265 14.859689 4.832911 56 Au 15.273160 14.280452 7.085866 57 Au 13.664889 13.256606 10.296026 58 S 15.729228 13.900561 9.352283 59 Au 5.496863 11.948585 3.714284 60 S 3.340932 11.855924 4.675094 61 Au 3.641093 12.382090 6.939239 62 Au 5.309844 11.578302 10.171420 63 S 3.719198 13.020415 9.189949 64 Au 10.006919 10.006170 7.012475 65 C 3.020057 8.193922 3.711414 66 C 7.281538 3.446437 3.378693 67 C 3.039604 8.635029 10.554752 68 C 6.746025 3.440199 10.076099 69 C 2.085094 12.607898 9.917580 70 C 2.378719 13.255344 3.970009 71 C 7.539112 10.426956 1.521699 72 C 7.792776 11.469263 12.409867 73 C 5.845651 16.043573 10.068809 74 C 12.191074 16.653270 10.748012 75 C 12.051549 17.019502 3.897566 76 C 5.821742 15.646750 3.320303 77 C 11.652379 12.138360 1.593395 78 C 16.690656 15.016262 4.127162 79 C 16.134844 15.551004 10.052579 80 C 12.288108 11.118505 12.487262 81 C 17.245287 10.452018 10.198620 82 C 14.497741 4.640165 10.775565 83 C 15.089767 4.840753 3.798361 84 C 17.060452 10.902657 3.483026 85 C 11.005910 7.571930 1.537196 86 C 11.081120 1.716797 3.976824 87 C 11.634053 1.838774 9.906059 88 C 9.764173 7.312641 12.432301 89 H 2.606787 7.399796 3.077096 90 H 2.566180 9.160303 3.459561 91 H 2.844086 7.964965 4.767843 92 H 6.407875 2.971113 2.913554 93 H 7.987955 2.677250 3.712321 94 H 7.772764 4.117999 2.666540 95 H 3.809510 8.959847 11.262170 96 H 2.386965 7.884387 11.019638 97 H 2.445747 9.499911 10.235866 98 H 7.661274 2.845685 9.965211 99 H 6.176989 3.428468 9.140255 100 H 6.132712 3.047585 10.897380 101 H 2.206425 12.567052 11.006754 102 H 1.705302 11.652081 9.543742 103 H 1.392048 13.417467 9.652395 104 H 1.323051 13.087614 4.220076 105 H 2.512876 13.239021 2.881837 106 H 2.711602 14.214528 4.377553 107 H 6.987503 9.589006 1.961049 108 H 8.575807 10.125280 1.325517 109 H 7.059412 10.750412 0.588808 110 H 8.289929 12.248473 11.823800 111 H 8.541314 10.887505 12.964005 112 H 7.075369 11.920708 13.104966 113 H 5.782907 16.763347 10.895156 114 H 4.880568 15.542536 9.924336 115 H 6.144297 16.551522 9.145673 116 H 11.855013 17.586270 11.219165 117 H 13.246277 16.739748 10.461881 118 H 12.064984 15.812443 11.437636 119 H 11.623404 17.427582 4.819309 120 H 11.877065 17.708860 3.061610 121 H 13.126361 16.843243 4.028809 122 H 4.797260 15.389805 3.616225 123 H 6.200448 14.894701 2.620737 124 H 5.837574 16.641197 2.856652 125 H 11.279099 11.392377 0.878603 126 H 12.161037 12.947170 1.056958 127 H 10.818247 12.542098 2.177097 128 H 16.608836 14.930360 3.036993 129 H 17.366735 14.251105 4.519503 130 H 17.060038 16.015607 4.391513 131 H 15.491056 16.331255 9.635547 132 H 17.184406 15.761959 9.809093 133 H 16.009064 15.496130 11.140361 134 H 11.424914 10.465787 12.664960 135 H 12.627300 11.563945 13.431106 136 H 13.097221 10.538207 12.031257 137 H 17.300664 11.543364 10.100129 138 H 17.551602 9.977463 9.260055 139 H 17.883761 10.111178 11.023466 140 H 14.348202 3.595033 10.473840 141 H 13.600202 5.009180 11.284101 142 H 15.369882 4.708621 11.438655 143 H 15.365597 4.793393 4.856845 144 H 15.989130 4.876341 3.171489 145 H 14.475274 3.971065 3.535395 146 H 17.339749 11.914219 3.801870 147 H 16.236323 10.960042 2.764195 148 H 17.926593 10.401346 3.031127 149 H 12.002666 7.458912 1.977489 150 H 10.807049 8.633410 1.344529 151 H 10.941222 7.000001 0.603032 152 H 9.990280 1.745599 3.900904 153 H 11.393244 0.870083 4.599895 154 H 11.526031 1.625923 2.977331 155 H 12.647115 2.249276 9.882225 156 H 11.585801 0.918431 9.312261 157 H 11.332143 1.630625 10.940632 158 H 9.891672 8.245178 12.997224 159 H 9.735786 6.458125 13.118669 160 H 8.838150 7.358949 11.850818 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001971 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.419003 Norm of Displacement of Cartesian Coordinates: 0.914711 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 23 -18978.9804532 -0.0008547 0.004191 0.167584 Step 23 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.854710E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.419104E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.167584E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.598857Ha -20.4164474Ha 1.46E-02 10.9m 1 Ef -18978.599525Ha -20.4171151Ha 1.14E-02 10.9m 2 Ef -18978.607127Ha -20.4247171Ha 2.40E-03 10.9m 3 Ef -18978.606605Ha -20.4241949Ha 1.20E-03 10.9m 4 Ef -18978.606465Ha -20.4240549Ha 6.44E-04 10.9m 5 Ef -18978.606444Ha -20.4240335Ha 3.55E-04 11.0m 6 Ef -18978.606456Ha -20.4240463Ha 9.10E-05 11.0m 7 Ef -18978.606472Ha -20.4240615Ha 4.04E-05 11.0m 8 Ef -18978.606476Ha -20.4240655Ha 1.95E-05 11.0m 9 Ef -18978.606477Ha -20.4240667Ha 1.08E-05 11.0m 10 Ef -18978.606478Ha -20.4240676Ha 6.61E-06 11.1m 11 Ef -18978.606479Ha -20.4240686Ha 2.83E-06 11.1m 12 Ef -18978.606479Ha -20.4240691Ha 1.31E-06 11.1m 13 Ef -18978.606479Ha -20.4240693Ha 7.61E-07 11.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16678Ha -4.538eV Energy of Lowest Unoccupied Molecular Orbital: -0.11169Ha -3.039eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.857634 19.247890 17.793639 0.003122 0.006248 0.002713 df S 13.087651 19.392623 21.410667 -0.000403 -0.001324 -0.000750 df Au 16.487833 20.625295 8.663087 -0.001227 -0.007183 -0.002839 df S 14.412844 22.398147 5.011597 0.000313 0.000691 0.001507 df Au 18.002158 24.513674 13.269101 -0.000968 0.006138 -0.000078 df Au 22.168588 26.983356 15.571626 0.000559 -0.002372 0.000388 df Au 13.265837 25.528790 10.965847 0.000391 -0.002571 0.000138 df Au 14.507311 15.316769 13.178805 -0.004810 -0.003820 0.000301 df Au 10.221842 17.740545 15.331194 0.002050 0.003005 0.000634 df Au 16.086645 10.662613 10.968058 0.002677 0.001958 -0.000488 df Au 23.267111 22.482984 13.336119 -0.001559 -0.001536 -0.000803 df Au 26.892457 20.308119 16.447500 0.005357 0.003656 0.000492 df Au 21.982420 26.476038 10.234352 0.005777 0.002999 -0.000020 df Au 27.475064 20.572483 11.133655 -0.003526 0.002259 -0.000856 df Au 13.644725 20.904069 13.190150 0.001447 -0.001176 0.000148 df S 7.154023 14.901091 17.135041 0.002564 -0.002421 0.000890 df S 31.312563 18.834257 9.387389 -0.001325 -0.002657 -0.000270 df Au 24.226725 16.893544 13.299690 0.006324 -0.002694 0.000997 df Au 20.705991 21.249482 17.866952 0.003299 -0.006151 0.002098 df S 22.140520 23.529520 21.542847 -0.000691 0.000255 -0.000982 df Au 21.724865 20.254826 8.709863 -0.004867 0.005432 -0.002068 df S 24.271041 21.264709 5.037943 0.000566 -0.000617 0.000729 df Au 24.272039 12.046974 15.462059 -0.001972 0.003171 -0.000288 df S 21.334330 29.124641 6.563827 -0.001053 -0.000333 -0.000643 df S 21.190173 31.006387 17.454310 -0.003029 -0.000883 0.000936 df Au 19.808374 13.343905 13.250839 -0.000438 0.001370 0.000058 df S 28.072411 10.553876 17.493392 -0.000471 0.000125 -0.000205 df Au 23.921792 12.519254 10.145396 0.000428 -0.006593 -0.000452 df S 26.614088 11.961407 6.507457 -0.000509 0.001820 -0.000069 df S 29.331953 18.928977 20.045654 0.000535 -0.000649 0.000101 df Au 16.067455 11.230149 16.272004 0.002038 -0.006911 0.000310 df S 13.723156 9.713808 19.898645 -0.000352 0.001059 0.000287 df S 12.691471 8.197328 9.214530 -0.001607 0.002157 -0.000458 df S 12.920812 29.691269 9.148648 0.003273 0.000009 -0.000991 df Au 20.017515 16.069394 17.848361 -0.007241 -0.000648 0.001830 df S 21.243168 13.558353 21.457481 0.001339 -0.000744 -0.000778 df Au 18.780808 15.919344 8.640441 0.005687 0.002586 -0.002420 df S 18.308154 13.184935 5.030148 0.000300 -0.000370 0.001346 df Au 13.588189 25.129210 16.274731 -0.006728 0.001352 -0.000051 df Au 10.893169 17.766491 10.031061 -0.006200 0.002585 -0.000388 df S 9.092257 15.729290 6.367943 0.001730 -0.000081 -0.000510 df S 13.320129 27.889521 19.912345 0.001016 -0.000371 0.000318 df Au 10.447914 12.338821 18.551180 0.000248 -0.001013 -0.000917 df Au 10.901586 11.957255 7.763369 -0.000426 0.000089 0.000116 df Au 17.265023 29.440401 18.698346 -0.001476 0.000876 -0.001415 df Au 17.121021 29.397946 7.838872 0.001425 0.001038 0.001603 df Au 28.659138 14.731686 18.823529 -0.000887 -0.001002 0.001005 df Au 28.959387 15.403746 7.939570 -0.000016 -0.000147 -0.000041 df Au 20.093345 9.646107 7.059029 -0.000423 -0.001167 -0.001457 df S 22.202226 6.190815 8.930935 0.001131 0.001471 0.001037 df Au 20.786820 6.202368 13.123586 -0.001168 -0.001512 -0.000514 df Au 20.586692 9.761112 19.216202 -0.000671 0.000712 -0.000628 df S 19.701842 5.781151 17.397391 0.000294 0.000804 0.000953 df Au 26.396592 24.500048 7.249305 -0.000336 -0.000032 -0.000513 df S 28.389823 28.027226 9.128204 0.000708 -0.000226 0.000607 df Au 28.832325 26.928922 13.394602 -0.000848 -0.000436 0.000224 df Au 25.815094 25.012150 19.504502 0.000776 0.000016 0.002011 df S 29.690234 26.277508 17.690592 -0.000480 -0.000365 -0.001226 df Au 10.418595 22.574311 6.973002 -0.001270 0.000729 -0.002856 df S 6.344414 22.468413 8.793738 0.000114 -0.000345 0.002189 df Au 6.957689 23.390158 13.084085 0.000829 -0.001091 0.000565 df Au 10.080223 21.839996 19.220602 0.000116 -0.000248 -0.000015 df S 7.081524 24.564636 17.347628 0.000295 0.000481 -0.000281 df Au 18.916362 18.905926 13.255113 -0.000213 0.000186 0.000285 df C 5.696671 15.436856 7.061541 0.000068 -0.000050 0.000261 df C 13.761039 6.484027 6.390700 0.000455 -0.000106 -0.000021 df C 5.739741 16.318089 19.973919 -0.000722 0.000453 -0.000066 df C 12.708813 6.503007 19.033827 -0.000884 0.000101 -0.000913 df C 3.971254 23.764565 18.665097 -0.000462 0.000483 -0.000398 df C 4.538155 25.122969 7.460601 -0.000172 0.000141 -0.000714 df C 14.300160 19.613037 2.934085 -0.000280 0.000426 0.000129 df C 14.757180 21.656628 23.464216 -0.000363 0.000159 -0.000676 df C 11.084015 30.370547 18.954971 0.000491 0.000046 0.000423 df C 23.018404 31.476830 20.371788 0.000897 0.001224 -0.000124 df C 22.718184 32.194125 7.425291 0.000157 -0.000014 -0.001070 df C 10.971711 29.595984 6.273683 -0.000970 -0.000280 0.000232 df C 21.959568 22.950473 3.047389 -0.000329 0.000324 0.000353 df C 31.593437 28.315346 7.825053 0.000335 0.000264 0.000036 df C 30.427859 29.430001 18.958945 0.001686 -0.000212 0.000112 df C 23.233068 20.924901 23.568403 0.000411 0.000080 -0.000238 df C 32.613039 19.704680 19.206352 0.000020 0.000290 -0.000198 df C 27.365467 8.791427 20.395822 -0.000138 -0.000712 -0.000131 df C 28.550892 9.153512 7.177987 -0.000282 0.000348 -0.000335 df C 32.220365 20.602320 6.538648 0.000548 -0.000019 -0.000033 df C 20.812215 14.357129 2.922210 0.000817 -0.000174 0.000830 df C 20.913117 3.299411 7.508751 0.000028 0.000366 -0.000014 df C 21.990096 3.525482 18.703545 -0.000084 -0.000169 -0.000320 df C 18.425135 13.854366 23.478131 0.000282 -0.000459 -0.000532 df H 4.916426 13.957382 5.837700 0.000073 -0.000084 0.000490 df H 4.821638 17.263262 6.629759 -0.000036 -0.000992 0.000151 df H 5.361274 14.964983 9.047232 -0.000882 0.000582 -0.000635 df H 12.097333 5.611162 5.507946 -0.000326 -0.000181 0.000047 df H 15.075699 5.011347 7.020545 0.000469 -0.000084 -0.000115 df H 14.708816 7.740898 5.048671 -0.000422 -0.000134 0.000173 df H 7.192337 16.965885 21.296238 0.000010 -0.000300 -0.000138 df H 4.534919 14.886928 20.869687 -0.000176 0.000261 -0.000265 df H 4.584852 17.924668 19.362037 0.000205 -0.000049 0.000204 df H 14.418611 5.346413 18.844844 -0.000076 0.000273 -0.000222 df H 11.659890 6.513973 17.254057 0.000332 0.000588 0.001031 df H 11.519445 5.783635 20.574334 0.000185 -0.000308 0.000478 df H 4.168536 23.714623 20.727606 0.000713 -0.000120 -0.000080 df H 3.286492 21.941143 17.971029 -0.000306 0.000428 0.000140 df H 2.661072 25.273957 18.115182 0.000551 0.000258 0.000495 df H 2.551986 24.833535 7.986684 -0.000101 -0.000577 -0.000019 df H 4.741793 25.037164 5.399101 0.000449 -0.000189 -0.000354 df H 5.195089 26.950580 8.172957 -0.000815 0.000174 -0.000041 df H 13.286870 18.037637 3.813505 -0.000175 -0.000215 -0.000562 df H 16.262559 19.052316 2.568883 -0.000052 -0.000246 0.000469 df H 13.371679 20.147749 1.161118 0.000569 -0.000789 0.000628 df H 15.685813 23.160253 22.386130 0.001105 0.000569 0.000935 df H 16.196262 20.565200 24.487085 0.000189 -0.000060 -0.000111 df H 13.402862 22.479083 24.799673 -0.000040 0.000500 -0.000199 df H 10.989518 31.769257 20.484538 -0.000490 -0.000018 0.000368 df H 9.235974 29.471453 18.683637 0.000215 -0.000114 -0.000148 df H 11.703827 31.263743 17.194016 0.001138 -0.000271 0.000100 df H 22.360798 33.238410 21.247417 -0.000066 -0.000001 -0.000239 df H 25.011554 31.655142 19.832442 0.000138 -0.000063 -0.000399 df H 22.779776 29.888916 21.680411 -0.000484 -0.000508 0.000440 df H 21.892252 32.903435 9.187203 -0.000884 -0.000101 0.000502 df H 22.344512 33.511336 5.868674 0.000410 -0.000419 -0.000092 df H 24.758100 31.915812 7.658326 -0.000518 0.000116 0.000241 df H 9.032885 29.135902 6.844794 -0.000306 -0.000233 -0.000220 df H 11.655231 28.173264 4.935882 0.000047 0.000375 -0.000124 df H 11.023936 31.480848 5.407474 0.000024 0.000366 0.000053 df H 21.181236 21.562564 1.714843 -0.000081 0.000310 -0.000448 df H 22.908177 24.466665 2.005848 -0.000559 0.000073 0.000522 df H 20.431955 23.737050 4.195448 0.000492 -0.000822 -0.000311 df H 31.436039 28.207444 5.761205 -0.000498 -0.000184 -0.000066 df H 32.852263 26.833687 8.525203 -0.000010 0.000977 0.000036 df H 32.319272 30.177829 8.378554 -0.000251 0.000474 -0.000496 df H 29.150386 30.865924 18.188848 -0.000191 0.000482 -0.000691 df H 32.386660 29.875097 18.446240 -0.000034 -0.000125 0.000666 df H 30.243768 29.331039 21.021742 -0.000340 -0.000387 0.000329 df H 21.598758 19.699609 23.917553 -0.000011 -0.000020 -0.000457 df H 23.919389 21.727926 25.352658 -0.000150 -0.000435 0.000024 df H 24.732238 19.831318 22.655385 0.000083 0.000256 0.000022 df H 32.738493 21.768350 19.048247 0.000162 -0.000094 -0.000351 df H 33.160599 18.826988 17.415410 0.000051 0.000072 0.000585 df H 33.833235 19.030119 20.741022 -0.000105 0.000269 0.000036 df H 27.050978 6.820079 19.849685 0.000478 0.001432 -0.000082 df H 25.683674 9.536672 21.343740 -0.000007 0.000133 -0.000187 df H 29.014159 8.911747 21.648183 -0.000147 0.000226 -0.000042 df H 29.122643 9.085419 9.166295 0.000063 -0.000792 0.000170 df H 30.224546 9.227152 5.956128 0.000158 0.000146 0.000205 df H 27.408301 7.482474 6.729211 0.000600 -0.000552 -0.000040 df H 32.763470 22.511568 7.133199 -0.000144 -0.000070 0.000021 df H 30.655363 20.714694 5.189480 0.000100 -0.000265 -0.000018 df H 33.843235 19.643336 5.674946 -0.000352 0.000343 0.000150 df H 22.683955 14.170021 3.781727 -0.000408 -0.000003 -0.000365 df H 20.422650 16.359240 2.543507 0.000148 0.000509 0.000187 df H 20.726821 13.267774 1.158975 -0.000220 -0.000006 -0.000285 df H 18.848452 3.349387 7.420497 0.000067 0.000202 -0.000515 df H 21.535571 1.693884 8.662692 -0.000063 0.000179 0.000337 df H 21.703508 3.140801 5.597689 0.000599 -0.000093 0.000019 df H 23.924250 4.252275 18.637940 0.000054 -0.000477 0.001369 df H 21.853036 1.771070 17.609767 0.000114 0.000193 -0.000353 df H 21.436530 3.179521 20.670895 -0.000467 0.000333 -0.000554 df H 18.613839 15.628003 24.543822 -0.000323 0.000725 0.000915 df H 18.368434 12.250678 24.787934 -0.000199 0.000190 -0.000315 df H 16.689913 13.908392 22.352014 -0.000320 0.000266 -0.000137 df binding energy -20.8010563Ha -566.02578eV -13053.121kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.2049764Ha Electrostatic = -2.8468019Ha Exchange-correlation = 7.3217867Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3769870Ha ===================== Total DFT-D energy = -18978.9834664Ha Total Energy Binding E Time Iter Ef -18978.983466Ha -20.8010563Ha 11.2m 15 Df binding energy extrapolated to T=0K -20.8010563 Ha -566.02578 eV Evaluating last optimization step: Predicted energy change = -0.001971 Ha Actual energy change = -0.003013 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.391498 10.185545 9.415988 2 S 6.925687 10.262134 11.330037 3 Au 8.724985 10.914436 4.584308 4 S 7.626949 11.852589 2.652023 5 Au 9.526332 12.972078 7.021706 6 Au 11.731112 14.278977 8.240150 7 Au 7.019978 13.509254 5.802876 8 Au 7.676939 8.105285 6.973923 9 Au 5.409166 9.387892 8.112919 10 Au 8.512686 5.642412 5.804046 11 Au 12.312425 11.897483 7.057170 12 Au 14.230876 10.746594 8.703642 13 Au 11.632596 14.010516 5.415786 14 Au 14.539178 10.886489 5.891676 15 Au 7.220477 11.061957 6.979927 16 S 3.785746 7.885318 9.067473 17 S 16.569895 9.966660 4.967592 18 Au 12.820231 8.939679 7.037893 19 Au 10.957139 11.244741 9.454784 20 S 11.716258 12.451286 11.399984 21 Au 11.496304 10.718392 4.609061 22 S 12.843682 11.252799 2.665964 23 Au 12.844210 6.374984 8.182169 24 S 11.289641 15.412097 3.473428 25 S 11.213357 16.407873 9.236423 26 Au 10.482140 7.061290 7.012042 27 S 14.855280 5.584871 9.257104 28 Au 12.658867 6.624904 5.368712 29 S 14.083569 6.329704 3.443598 30 S 15.521801 10.016783 10.607703 31 Au 8.502531 5.942739 8.610774 32 S 7.261981 5.140326 10.529909 33 S 6.716037 4.337839 4.876119 34 S 6.837399 15.711943 4.841256 35 Au 10.592813 8.503557 9.444946 36 S 11.241400 7.174771 11.354810 37 Au 9.938375 8.424154 4.572325 38 S 9.688258 6.977167 2.661840 39 Au 7.190560 13.297805 8.612217 40 Au 5.764417 9.401622 5.308209 41 S 4.811415 8.323582 3.369770 42 S 7.048709 14.758499 10.537159 43 Au 5.528798 6.529423 9.816861 44 Au 5.768871 6.327507 4.108198 45 Au 9.136257 15.579189 9.894739 46 Au 9.060054 15.556723 4.148152 47 Au 15.165763 7.795673 9.960983 48 Au 15.324648 8.151311 4.201440 49 Au 10.632940 5.104500 3.735477 50 S 11.748912 3.276038 4.726047 51 Au 10.999911 3.282152 6.944702 52 Au 10.894008 5.165358 10.168776 53 S 10.425766 3.059253 9.206303 54 Au 13.968475 12.964867 3.836167 55 S 15.023248 14.831369 4.830438 56 Au 15.257409 14.250172 7.088118 57 Au 13.660759 13.235860 10.321338 58 S 15.711395 13.905459 9.361458 59 Au 5.513283 11.945811 3.689954 60 S 3.357319 11.889772 4.653446 61 Au 3.681851 12.377539 6.923799 62 Au 5.334224 11.557228 10.171105 63 S 3.747381 12.999045 9.179969 64 Au 10.010107 10.004585 7.014303 65 C 3.014549 8.168833 3.736807 66 C 7.282028 3.431199 3.381813 67 C 3.037340 8.635161 10.569743 68 C 6.725214 3.441243 10.072268 69 C 2.101497 12.575666 9.877144 70 C 2.401488 13.294502 3.947980 71 C 7.567319 10.378772 1.552651 72 C 7.809164 11.460194 12.416728 73 C 5.865408 16.071401 10.030539 74 C 12.180815 16.656821 10.780286 75 C 12.021945 17.036397 3.929295 76 C 5.805979 15.661520 3.319890 77 C 11.620503 12.144867 1.612609 78 C 16.718527 14.983836 4.140840 79 C 16.101729 15.573686 10.032642 80 C 12.294410 11.072981 12.471862 81 C 17.258077 10.427268 10.163564 82 C 14.481181 4.652223 10.793004 83 C 15.108482 4.843830 3.798427 84 C 17.050283 10.902278 3.460103 85 C 11.013350 7.597466 1.546367 86 C 11.066745 1.745973 3.973460 87 C 11.636657 1.865605 9.897490 88 C 9.750162 7.331415 12.424092 89 H 2.601661 7.385928 3.089178 90 H 2.551501 9.135325 3.508317 91 H 2.837064 7.919128 4.787589 92 H 6.401633 2.969299 2.914679 93 H 7.977716 2.651891 3.715113 94 H 7.783570 4.096307 2.671642 95 H 3.806021 8.977960 11.269484 96 H 2.399776 7.877823 11.043763 97 H 2.426199 9.485326 10.245949 98 H 7.630000 2.829200 9.972262 99 H 6.170148 3.447046 9.130454 100 H 6.095828 3.060568 10.887469 101 H 2.205894 12.549238 10.968577 102 H 1.739137 11.610753 9.509859 103 H 1.408178 13.374402 9.586142 104 H 1.350453 13.141341 4.226371 105 H 2.509249 13.249097 2.857081 106 H 2.749123 14.261633 4.324943 107 H 7.031109 9.545107 2.018020 108 H 8.605776 10.082052 1.359395 109 H 7.075988 10.661730 0.614437 110 H 8.300575 12.255878 11.846230 111 H 8.570693 10.882635 12.958008 112 H 7.092489 11.895418 13.123422 113 H 5.815402 16.811567 10.839951 114 H 4.887467 15.595621 9.886955 115 H 6.193399 16.544060 9.098682 116 H 11.832825 17.589009 11.243649 117 H 13.235544 16.751180 10.494876 118 H 12.054539 15.816533 11.472780 119 H 11.584881 17.411748 4.861658 120 H 11.824207 17.733435 3.105569 121 H 13.101422 16.889120 4.052612 122 H 4.779997 15.418056 3.622109 123 H 6.167682 14.908649 2.611956 124 H 5.833616 16.658947 2.861512 125 H 11.208628 11.410417 0.907456 126 H 12.122485 12.947202 1.061449 127 H 10.812125 12.561106 2.220135 128 H 16.635235 14.926737 3.048698 129 H 17.384669 14.199776 4.511343 130 H 17.102622 15.969419 4.433740 131 H 15.425720 16.333544 9.625124 132 H 17.138282 15.809220 9.761330 133 H 16.004313 15.521317 11.124227 134 H 11.429571 10.424584 12.656624 135 H 12.657596 11.497923 13.416049 136 H 13.087737 10.494282 11.988714 137 H 17.324465 11.519315 10.079898 138 H 17.547833 9.962813 9.215838 139 H 17.903777 10.070305 10.975676 140 H 14.314761 3.609031 10.504001 141 H 13.591215 5.046589 11.294621 142 H 15.353632 4.715894 11.455725 143 H 15.411039 4.807797 4.850595 144 H 15.994141 4.882799 3.151847 145 H 14.503848 3.959554 3.560945 146 H 17.337682 11.912609 3.774726 147 H 16.222120 10.961744 2.746154 148 H 17.909069 10.394806 3.003052 149 H 12.003832 7.498452 2.001204 150 H 10.807201 8.656937 1.345966 151 H 10.968161 7.021004 0.613303 152 H 9.974171 1.772419 3.926758 153 H 11.396133 0.896365 4.584099 154 H 11.485002 1.662040 2.962170 155 H 12.660168 2.250207 9.862773 156 H 11.564129 0.937210 9.318687 157 H 11.343723 1.682530 10.938567 158 H 9.850020 8.269983 12.988031 159 H 9.720157 6.482779 13.117210 160 H 8.831922 7.360004 11.828177 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001574 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.329024 Norm of Displacement of Cartesian Coordinates: 0.630116 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 24 -18978.9834664 -0.0030131 0.003842 0.097796 Step 24 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.301312E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.384200E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.977964E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.603786Ha -20.4213763Ha 1.45E-02 11.4m 1 Ef -18978.600688Ha -20.4182781Ha 1.13E-02 11.4m 2 Ef -18978.608273Ha -20.4258626Ha 2.38E-03 11.4m 3 Ef -18978.607733Ha -20.4253234Ha 1.20E-03 11.4m 4 Ef -18978.607609Ha -20.4251988Ha 7.09E-04 11.4m 5 Ef -18978.607584Ha -20.4251740Ha 4.56E-04 11.5m 6 Ef -18978.607593Ha -20.4251826Ha 8.85E-05 11.5m 7 Ef -18978.607610Ha -20.4251999Ha 3.86E-05 11.5m 8 Ef -18978.607613Ha -20.4252033Ha 1.78E-05 11.5m 9 Ef -18978.607615Ha -20.4252046Ha 1.06E-05 11.5m 10 Ef -18978.607616Ha -20.4252062Ha 4.49E-06 11.6m 11 Ef -18978.607617Ha -20.4252071Ha 2.09E-06 11.6m 12 Ef -18978.607618Ha -20.4252076Ha 8.87E-07 11.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16724Ha -4.551eV Energy of Lowest Unoccupied Molecular Orbital: -0.11190Ha -3.045eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.852577 19.222454 17.785159 0.002477 0.006515 0.002516 df S 13.116454 19.372177 21.428551 -0.000369 -0.001957 -0.000558 df Au 16.503938 20.653177 8.669108 -0.001914 -0.006895 -0.002882 df S 14.449156 22.384460 4.989519 0.000866 0.000994 0.001409 df Au 18.004746 24.508468 13.271134 -0.000855 0.005979 -0.000159 df Au 22.164979 26.987413 15.579700 0.000401 -0.002056 0.000104 df Au 13.270116 25.529257 10.961364 0.000428 -0.002299 0.000301 df Au 14.518114 15.320586 13.179669 -0.004659 -0.003785 0.000287 df Au 10.227115 17.738432 15.334037 0.001923 0.002904 0.000593 df Au 16.092857 10.663508 10.970404 0.002437 0.001920 -0.000447 df Au 23.259865 22.481520 13.339634 -0.001973 -0.001897 -0.000680 df Au 26.891932 20.306889 16.445184 0.005324 0.003559 0.000596 df Au 21.979624 26.477857 10.240858 0.005517 0.002938 -0.000004 df Au 27.470777 20.576479 11.127985 -0.003401 0.002038 -0.000785 df Au 13.659009 20.900410 13.190714 0.002068 -0.001392 0.000352 df S 7.158766 14.908131 17.155143 0.002558 -0.002032 0.001480 df S 31.304427 18.847128 9.362859 -0.001229 -0.002291 -0.000562 df Au 24.222883 16.902113 13.299360 0.006278 -0.002560 0.001062 df Au 20.691722 21.270816 17.863382 0.003889 -0.005847 0.001978 df S 22.122723 23.497653 21.571578 -0.001478 0.000354 -0.000714 df Au 21.743965 20.235259 8.714648 -0.004515 0.005771 -0.001978 df S 24.247806 21.257746 5.016058 0.000604 -0.000784 0.000648 df Au 24.284827 12.063119 15.468086 -0.001831 0.003202 -0.000333 df S 21.341276 29.137311 6.578426 -0.001265 -0.000724 -0.000898 df S 21.193436 30.996705 17.494572 -0.002681 -0.001225 0.001840 df Au 19.811676 13.355675 13.254830 -0.000563 0.001874 0.000225 df S 28.072822 10.537130 17.507447 -0.000216 -0.000176 -0.000425 df Au 23.926216 12.527748 10.147834 0.000476 -0.006439 -0.000644 df S 26.615922 11.952204 6.512536 -0.000736 0.001997 -0.000166 df S 29.351999 18.919932 20.022798 0.000735 -0.000651 -0.000222 df Au 16.067557 11.237446 16.275077 0.001948 -0.006787 0.000466 df S 13.727383 9.705589 19.894921 -0.000015 0.001173 0.000289 df S 12.704587 8.190663 9.212766 -0.001330 0.002045 -0.000757 df S 12.916909 29.685798 9.128155 0.003142 -0.000311 -0.001868 df Au 20.049564 16.076030 17.844805 -0.007115 -0.001308 0.001689 df S 21.247965 13.594747 21.484321 0.001574 -0.000754 -0.000613 df Au 18.757474 15.917869 8.643947 0.005669 0.001868 -0.002658 df S 18.297769 13.208729 5.015709 0.000062 -0.000220 0.001395 df Au 13.587497 25.130843 16.270186 -0.006720 0.001360 -0.000061 df Au 10.902405 17.760738 10.033057 -0.006004 0.002435 -0.000440 df S 9.083506 15.720860 6.380980 0.002083 -0.000005 -0.000727 df S 13.293722 27.906285 19.893236 0.000971 -0.000734 0.000527 df Au 10.451469 12.332708 18.554080 0.000324 -0.001617 -0.001240 df Au 10.904108 11.949598 7.767309 -0.000652 0.000172 0.000238 df Au 17.245335 29.451402 18.694608 -0.002184 0.001397 -0.002082 df Au 17.127373 29.407957 7.846900 0.002119 0.001612 0.002276 df Au 28.653589 14.717631 18.836904 -0.001361 -0.001226 0.001746 df Au 28.950660 15.408523 7.931675 -0.000098 -0.000235 0.000057 df Au 20.084622 9.672629 7.048251 -0.000403 -0.001170 -0.001407 df S 22.195207 6.220019 8.922037 0.001281 0.001446 0.001068 df Au 20.785700 6.248001 13.117528 -0.001175 -0.001462 -0.000543 df Au 20.598803 9.805360 19.223863 -0.000706 0.000930 -0.000780 df S 19.712127 5.828858 17.395568 0.000017 0.000736 0.001079 df Au 26.385976 24.485191 7.228764 -0.000538 -0.000039 -0.000666 df S 28.398354 27.993647 9.125209 0.000985 -0.000304 0.000592 df Au 28.803325 26.892936 13.396138 -0.001017 -0.000630 0.000318 df Au 25.797018 24.987167 19.531084 0.001044 -0.000461 0.002162 df S 29.657774 26.276544 17.699278 -0.000747 -0.000344 -0.001276 df Au 10.453687 22.572690 6.949823 -0.001313 0.000422 -0.002884 df S 6.382136 22.497485 8.777676 0.000042 0.000025 0.002186 df Au 7.009873 23.379093 13.075572 0.000923 -0.001521 0.000821 df Au 10.109899 21.817074 19.231078 0.000398 -0.000258 -0.000188 df S 7.110152 24.535012 17.345754 0.000435 0.000641 -0.000292 df Au 18.920519 18.907088 13.255857 -0.000239 0.000194 0.000319 df C 5.692725 15.416074 7.101223 -0.000047 -0.000084 0.000467 df C 13.766807 6.472085 6.390580 0.000582 -0.000223 0.000081 df C 5.742149 16.321839 19.992969 -0.000972 0.000611 -0.000100 df C 12.692569 6.504565 19.015866 -0.001491 0.000103 -0.001379 df C 3.987473 23.716639 18.625827 -0.001192 0.000655 -0.000615 df C 4.583414 25.162776 7.456463 0.000125 0.000558 -0.000879 df C 14.335538 19.564659 2.958810 -0.000405 0.000482 0.000095 df C 14.791136 21.649448 23.463446 -0.000767 0.000328 -0.001082 df C 11.094051 30.401956 18.890832 0.000785 0.000348 0.000702 df C 23.002018 31.462596 20.422965 0.001198 0.001768 -0.000256 df C 22.696985 32.211334 7.471555 0.000202 0.000183 -0.001287 df C 10.962663 29.600282 6.258349 -0.001338 -0.000173 0.000558 df C 21.918492 22.960194 3.064041 -0.000027 0.000202 0.000632 df C 31.612980 28.263984 7.845027 0.000611 0.000379 0.000119 df C 30.372247 29.447295 18.939483 0.002437 0.000270 -0.000066 df C 23.230578 20.866328 23.553358 0.000959 -0.000076 -0.000461 df C 32.628031 19.671238 19.145779 -0.000040 -0.000030 -0.000535 df C 27.346987 8.801870 20.421228 -0.000335 -0.000985 -0.000243 df C 28.568959 9.157920 7.200261 -0.000609 0.000339 -0.000275 df C 32.201331 20.606159 6.506793 0.000708 -0.000081 0.000079 df C 20.817902 14.389711 2.931123 0.001133 -0.000276 0.001135 df C 20.888287 3.330351 7.515010 -0.000007 0.000590 -0.000185 df C 22.002310 3.568348 18.688837 -0.000246 -0.000316 -0.000837 df C 18.406527 13.885083 23.471791 0.000491 -0.000517 -0.000926 df H 4.903471 13.955575 5.860910 0.000110 -0.000025 0.000528 df H 4.812192 17.247435 6.705262 -0.000048 -0.001234 0.000239 df H 5.369041 14.914824 9.081548 -0.001130 0.000589 -0.000813 df H 12.097052 5.618036 5.500375 -0.000467 -0.000145 -0.000032 df H 15.064675 4.985255 7.021463 0.000507 -0.000120 -0.000113 df H 14.731859 7.721507 5.054316 -0.000476 -0.000200 0.000263 df H 7.194558 16.994074 21.302920 0.000059 -0.000337 -0.000282 df H 4.560647 14.880772 20.903265 -0.000126 0.000285 -0.000252 df H 4.562556 17.908383 19.377651 0.000070 -0.000222 0.000169 df H 14.393047 5.330656 18.849015 -0.000083 0.000271 -0.000179 df H 11.669698 6.530422 17.222520 0.000589 0.000761 0.001380 df H 11.477571 5.796598 20.541521 0.000259 -0.000350 0.000658 df H 4.156471 23.693145 20.691516 0.000953 -0.000261 -0.000049 df H 3.333265 21.877616 17.944393 -0.000256 0.000379 0.000303 df H 2.673472 25.205567 18.034778 0.000737 0.000204 0.000408 df H 2.604275 24.895793 8.020957 -0.000140 -0.000661 0.000008 df H 4.745926 25.048941 5.392397 0.000357 -0.000500 -0.000421 df H 5.267116 26.993765 8.135676 -0.001060 0.000464 0.000002 df H 13.343342 17.994964 3.871510 -0.000102 -0.000272 -0.000670 df H 16.297877 19.009536 2.585744 -0.000064 -0.000305 0.000576 df H 13.385524 20.059877 1.186719 0.000560 -0.000944 0.000849 df H 15.699790 23.167501 22.387161 0.001427 0.000870 0.001278 df H 16.254022 20.568884 24.464346 0.000367 -0.000106 -0.000190 df H 13.446119 22.453683 24.819595 -0.000052 0.000470 -0.000134 df H 11.015470 31.828987 20.394927 -0.000517 0.000014 0.000358 df H 9.232732 29.527724 18.626728 0.000170 -0.000023 -0.000177 df H 11.736302 31.251243 17.116573 0.001398 -0.000626 -0.000002 df H 22.331022 33.218845 21.298525 -0.000133 -0.000070 -0.000317 df H 24.996091 31.651897 19.891719 0.000093 -0.000024 -0.000612 df H 22.761166 29.869560 21.726268 -0.000655 -0.000712 0.000597 df H 21.870753 32.881547 9.248608 -0.001065 -0.000359 0.000680 df H 22.295882 33.543596 5.934878 0.000419 -0.000509 -0.000126 df H 24.741923 31.960445 7.689676 -0.000648 0.000280 0.000301 df H 9.021902 29.159464 6.836892 -0.000337 -0.000244 -0.000192 df H 11.628203 28.168846 4.920171 0.000015 0.000353 -0.000235 df H 11.030025 31.483357 5.388077 0.000090 0.000478 -0.000000 df H 21.090805 21.583650 1.750390 -0.000367 0.000629 -0.000466 df H 22.863882 24.462067 1.999383 -0.000707 0.000051 0.000608 df H 20.424392 23.770981 4.237273 0.000614 -0.001023 -0.000604 df H 31.458950 28.198149 5.779001 -0.000706 -0.000281 -0.000066 df H 32.849062 26.750224 8.516239 0.000132 0.001120 -0.000114 df H 32.364886 30.102672 8.440747 -0.000170 0.000399 -0.000370 df H 29.052590 30.858168 18.192740 -0.000444 0.000530 -0.000734 df H 32.311466 29.925237 18.386209 -0.000208 -0.000021 0.000700 df H 30.231459 29.347219 21.006177 -0.000378 -0.000619 0.000482 df H 21.593411 19.649102 23.916877 -0.000018 0.000060 -0.000448 df H 23.949541 21.647635 25.334513 -0.000214 -0.000447 -0.000040 df H 24.706714 19.769662 22.608721 -0.000105 0.000387 0.000060 df H 32.769116 21.735695 19.010723 0.000179 -0.000063 -0.000199 df H 33.144870 18.809374 17.338747 0.000100 0.000218 0.000722 df H 33.862764 18.971026 20.657085 -0.000162 0.000340 0.000076 df H 27.006940 6.832192 19.891394 0.000573 0.001906 -0.000006 df H 25.678331 9.578078 21.366196 0.000174 0.000250 -0.000224 df H 28.999075 8.911876 21.669828 -0.000191 0.000276 -0.000076 df H 29.167580 9.118948 9.181801 0.000261 -0.000859 0.000217 df H 30.227413 9.221988 5.956678 0.000223 0.000163 0.000121 df H 27.430756 7.473511 6.790657 0.000854 -0.000784 0.000020 df H 32.756143 22.513896 7.094624 -0.000174 -0.000091 0.000055 df H 30.628950 20.722232 5.166461 0.000127 -0.000335 -0.000034 df H 33.813783 19.638679 5.634073 -0.000499 0.000426 0.000173 df H 22.680821 14.221968 3.811877 -0.000544 0.000002 -0.000486 df H 20.418816 16.387869 2.538913 0.000135 0.000664 0.000154 df H 20.760053 13.292278 1.171515 -0.000265 -0.000055 -0.000354 df H 18.822256 3.369977 7.471625 0.000048 0.000130 -0.000426 df H 21.541600 1.724196 8.651603 -0.000034 0.000185 0.000407 df H 21.637335 3.180566 5.587220 0.000483 -0.000070 -0.000002 df H 23.945813 4.267327 18.590194 0.000376 -0.000712 0.001775 df H 21.828543 1.802840 17.618092 0.000107 0.000284 -0.000311 df H 21.476536 3.253280 20.668866 -0.000298 0.000674 -0.000596 df H 18.560508 15.668470 24.528453 -0.000530 0.000929 0.001240 df H 18.351370 12.291698 24.794108 -0.000198 0.000234 -0.000334 df H 16.681656 13.911094 22.328170 -0.000443 0.000178 -0.000141 df binding energy -20.8031258Ha -566.08210eV -13054.419kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.3680420Ha Electrostatic = -2.6864630Ha Exchange-correlation = 7.3233751Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3779182Ha ===================== Total DFT-D energy = -18978.9855359Ha Total Energy Binding E Time Iter Ef -18978.985536Ha -20.8031258Ha 11.7m 14 Df binding energy extrapolated to T=0K -20.8031258 Ha -566.08210 eV Evaluating last optimization step: Predicted energy change = -0.001574 Ha Actual energy change = -0.002070 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.388822 10.172084 9.411501 2 S 6.940928 10.251315 11.339501 3 Au 8.733508 10.929190 4.587495 4 S 7.646164 11.845346 2.640340 5 Au 9.527701 12.969323 7.022782 6 Au 11.729202 14.281124 8.244422 7 Au 7.022243 13.509501 5.800504 8 Au 7.682655 8.107305 6.974380 9 Au 5.411956 9.386774 8.114423 10 Au 8.515973 5.642885 5.805288 11 Au 12.308591 11.896708 7.059030 12 Au 14.230597 10.745943 8.702416 13 Au 11.631116 14.011479 5.419229 14 Au 14.536909 10.888604 5.888676 15 Au 7.228036 11.060021 6.980225 16 S 3.788256 7.889043 9.078111 17 S 16.565589 9.973471 4.954612 18 Au 12.818198 8.944213 7.037718 19 Au 10.949588 11.256031 9.452895 20 S 11.706841 12.434423 11.415188 21 Au 11.506411 10.708038 4.611593 22 S 12.831387 11.249115 2.654384 23 Au 12.850977 6.383528 8.185359 24 S 11.293317 15.418801 3.481153 25 S 11.215083 16.402750 9.257729 26 Au 10.483887 7.067519 7.014154 27 S 14.855498 5.576009 9.264542 28 Au 12.661208 6.629399 5.370002 29 S 14.084539 6.324834 3.446286 30 S 15.532409 10.011997 10.595608 31 Au 8.502585 5.946600 8.612400 32 S 7.264218 5.135976 10.527939 33 S 6.722978 4.334312 4.875186 34 S 6.835334 15.709048 4.830412 35 Au 10.609772 8.507069 9.443064 36 S 11.243939 7.194030 11.369013 37 Au 9.926028 8.423374 4.574180 38 S 9.682762 6.989758 2.654199 39 Au 7.190194 13.298669 8.609812 40 Au 5.769304 9.398578 5.309265 41 S 4.806784 8.319121 3.376669 42 S 7.034735 14.767370 10.527047 43 Au 5.530679 6.526188 9.818396 44 Au 5.770205 6.323455 4.110283 45 Au 9.125838 15.585011 9.892761 46 Au 9.063415 15.562021 4.152401 47 Au 15.162826 7.788235 9.968060 48 Au 15.320030 8.153839 4.197262 49 Au 10.628324 5.118535 3.729774 50 S 11.745198 3.291492 4.721338 51 Au 10.999319 3.306299 6.941497 52 Au 10.900417 5.188773 10.172830 53 S 10.431208 3.084499 9.205338 54 Au 13.962857 12.957005 3.825297 55 S 15.027762 14.813600 4.828853 56 Au 15.242063 14.231129 7.088931 57 Au 13.651194 13.222639 10.335404 58 S 15.694218 13.904948 9.366054 59 Au 5.531853 11.944953 3.677688 60 S 3.377281 11.905157 4.644946 61 Au 3.709465 12.371683 6.919295 62 Au 5.349928 11.545098 10.176648 63 S 3.762530 12.983369 9.178978 64 Au 10.012307 10.005200 7.014698 65 C 3.012461 8.157835 3.757805 66 C 7.285080 3.424880 3.381749 67 C 3.038614 8.637145 10.579824 68 C 6.716618 3.442068 10.062763 69 C 2.110080 12.550305 9.856363 70 C 2.425438 13.315568 3.945790 71 C 7.586040 10.353172 1.565735 72 C 7.827132 11.456395 12.416321 73 C 5.870719 16.088023 9.996598 74 C 12.172144 16.649289 10.807368 75 C 12.010727 17.045504 3.953777 76 C 5.801192 15.663795 3.311775 77 C 11.598767 12.150011 1.621421 78 C 16.728868 14.956656 4.151410 79 C 16.072301 15.582838 10.022343 80 C 12.293093 11.041985 12.463900 81 C 17.266010 10.409571 10.131510 82 C 14.471402 4.657749 10.806448 83 C 15.118042 4.846163 3.810214 84 C 17.040210 10.904310 3.443246 85 C 11.016359 7.614707 1.551083 86 C 11.053605 1.762346 3.976772 87 C 11.643121 1.888289 9.889707 88 C 9.740315 7.347670 12.420737 89 H 2.594805 7.384972 3.101460 90 H 2.546502 9.126950 3.548272 91 H 2.841174 7.892585 4.805748 92 H 6.401484 2.972937 2.910673 93 H 7.971883 2.638083 3.715598 94 H 7.795764 4.086046 2.674629 95 H 3.807196 8.992877 11.273020 96 H 2.413390 7.874565 11.061531 97 H 2.414401 9.476708 10.254211 98 H 7.616472 2.820862 9.974469 99 H 6.175338 3.455751 9.113765 100 H 6.073669 3.067428 10.870105 101 H 2.199510 12.537873 10.949479 102 H 1.763888 11.577136 9.495764 103 H 1.414740 13.338212 9.543593 104 H 1.378123 13.174286 4.244507 105 H 2.511436 13.255329 2.853534 106 H 2.787238 14.284485 4.305214 107 H 7.060993 9.522525 2.048715 108 H 8.624465 10.059413 1.368317 109 H 7.083314 10.615230 0.627985 110 H 8.307971 12.259713 11.846776 111 H 8.601258 10.884585 12.945975 112 H 7.115380 11.881978 13.133964 113 H 5.829135 16.843175 10.792531 114 H 4.885752 15.625399 9.856840 115 H 6.210583 16.537445 9.057700 116 H 11.817068 17.578656 11.270694 117 H 13.227362 16.749463 10.526245 118 H 12.044690 15.806290 11.497046 119 H 11.573504 17.400165 4.894153 120 H 11.798472 17.750507 3.140602 121 H 13.092862 16.912739 4.069201 122 H 4.774185 15.430524 3.617927 123 H 6.153380 14.906312 2.603642 124 H 5.836838 16.660275 2.851247 125 H 11.160774 11.421576 0.926266 126 H 12.099046 12.944768 1.058028 127 H 10.808123 12.579061 2.242269 128 H 16.647359 14.921818 3.058116 129 H 17.382975 14.155609 4.506600 130 H 17.126760 15.929648 4.466651 131 H 15.373968 16.329439 9.627183 132 H 17.098492 15.835753 9.729563 133 H 15.997799 15.529879 11.115990 134 H 11.426741 10.397857 12.656266 135 H 12.673551 11.455435 13.406447 136 H 13.074230 10.461655 11.964020 137 H 17.340669 11.502034 10.060041 138 H 17.539510 9.953492 9.175270 139 H 17.919403 10.039035 10.931259 140 H 14.291457 3.615440 10.526072 141 H 13.588387 5.068501 11.306504 142 H 15.345650 4.715962 11.467179 143 H 15.434819 4.825539 4.858800 144 H 15.995658 4.880066 3.152138 145 H 14.515731 3.954812 3.593461 146 H 17.333805 11.913841 3.754313 147 H 16.208142 10.965733 2.733973 148 H 17.893483 10.392341 2.981423 149 H 12.002174 7.525941 2.017158 150 H 10.805172 8.672087 1.343535 151 H 10.985747 7.033970 0.619939 152 H 9.960309 1.783315 3.953814 153 H 11.399324 0.912405 4.578231 154 H 11.449984 1.683083 2.956629 155 H 12.671578 2.258172 9.837507 156 H 11.551168 0.954022 9.323093 157 H 11.364894 1.721562 10.937493 158 H 9.821798 8.291397 12.979898 159 H 9.711127 6.504486 13.120477 160 H 8.827552 7.361434 11.815559 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002572 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.056692 Norm of Displacement of Cartesian Coordinates: 0.103570 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 25 -18978.9855359 -0.0020695 0.004155 0.016201 Step 25 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.206951E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.415532E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.162011E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.607742Ha -20.4253320Ha 1.45E-02 11.8m 1 Ef -18978.600999Ha -20.4185885Ha 1.13E-02 11.8m 2 Ef -18978.608578Ha -20.4261677Ha 2.39E-03 11.8m 3 Ef -18978.607974Ha -20.4255637Ha 1.18E-03 11.8m 4 Ef -18978.607872Ha -20.4254619Ha 7.94E-04 11.9m 5 Ef -18978.607840Ha -20.4254296Ha 5.50E-04 11.9m 6 Ef -18978.607840Ha -20.4254304Ha 8.80E-05 11.9m 7 Ef -18978.607860Ha -20.4254501Ha 3.72E-05 11.9m 8 Ef -18978.607864Ha -20.4254542Ha 1.74E-05 11.9m 9 Ef -18978.607866Ha -20.4254556Ha 1.04E-05 12.0m 10 Ef -18978.607867Ha -20.4254571Ha 4.31E-06 12.0m 11 Ef -18978.607868Ha -20.4254580Ha 1.93E-06 12.0m 12 Ef -18978.607868Ha -20.4254584Ha 8.51E-07 12.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16731Ha -4.553eV Energy of Lowest Unoccupied Molecular Orbital: -0.11194Ha -3.046eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.851417 19.218472 17.783303 0.002373 0.006568 0.002476 df S 13.121315 19.369369 21.431459 -0.000338 -0.002015 -0.000523 df Au 16.506854 20.658355 8.670018 -0.002030 -0.006823 -0.002856 df S 14.455631 22.382794 4.985684 0.000942 0.000999 0.001400 df Au 18.005192 24.507862 13.271144 -0.000837 0.005948 -0.000172 df Au 22.164305 26.988390 15.580895 0.000386 -0.001998 0.000085 df Au 13.271002 25.529644 10.960011 0.000423 -0.002256 0.000304 df Au 14.519900 15.321744 13.179521 -0.004631 -0.003778 0.000285 df Au 10.227863 17.738590 15.333922 0.001900 0.002869 0.000578 df Au 16.093848 10.664140 10.970650 0.002400 0.001912 -0.000447 df Au 23.258532 22.481566 13.340118 -0.002046 -0.001957 -0.000659 df Au 26.891627 20.307115 16.444753 0.005331 0.003544 0.000610 df Au 21.979282 26.478340 10.241724 0.005498 0.002924 -0.000008 df Au 27.470032 20.577463 11.127107 -0.003381 0.002003 -0.000771 df Au 13.661463 20.900201 13.190359 0.002178 -0.001430 0.000376 df S 7.159245 14.909891 17.157480 0.002541 -0.001978 0.001529 df S 31.303207 18.849575 9.359238 -0.001210 -0.002248 -0.000592 df Au 24.222043 16.903957 13.299348 0.006269 -0.002538 0.001071 df Au 20.688889 21.275068 17.862499 0.003987 -0.005778 0.001947 df S 22.119092 23.492784 21.576210 -0.001565 0.000367 -0.000674 df Au 21.747377 20.231979 8.715503 -0.004446 0.005825 -0.001954 df S 24.243679 21.256662 5.012253 0.000586 -0.000810 0.000620 df Au 24.286809 12.066281 15.469247 -0.001807 0.003214 -0.000358 df S 21.342914 29.139551 6.580546 -0.001293 -0.000781 -0.000930 df S 21.193984 30.995111 17.501341 -0.002636 -0.001256 0.001902 df Au 19.812096 13.358130 13.255471 -0.000587 0.001965 0.000250 df S 28.072626 10.534621 17.510133 -0.000187 -0.000198 -0.000423 df Au 23.927020 12.529550 10.148468 0.000499 -0.006416 -0.000663 df S 26.616612 11.950856 6.513893 -0.000746 0.001986 -0.000175 df S 29.355229 18.918879 20.018752 0.000734 -0.000644 -0.000249 df Au 16.067231 11.239203 16.275356 0.001919 -0.006773 0.000476 df S 13.727377 9.704631 19.893756 0.000007 0.001204 0.000297 df S 12.706798 8.190019 9.212306 -0.001280 0.002016 -0.000782 df S 12.916537 29.684974 9.123928 0.003100 -0.000345 -0.001944 df Au 20.054923 16.077697 17.844040 -0.007083 -0.001413 0.001652 df S 21.248540 13.601619 21.488923 0.001598 -0.000711 -0.000566 df Au 18.753373 15.917848 8.644595 0.005658 0.001748 -0.002682 df S 18.295864 13.212822 5.013322 0.000027 -0.000190 0.001403 df Au 13.587299 25.131521 16.268882 -0.006711 0.001363 -0.000072 df Au 10.904086 17.760240 10.032925 -0.005991 0.002424 -0.000451 df S 9.082214 15.719939 6.382739 0.002096 0.000002 -0.000730 df S 13.288928 27.909498 19.889426 0.000986 -0.000779 0.000562 df Au 10.451726 12.332932 18.554560 0.000331 -0.001646 -0.001247 df Au 10.904771 11.948688 7.767277 -0.000667 0.000176 0.000237 df Au 17.242930 29.452459 18.695605 -0.002208 0.001425 -0.002100 df Au 17.128033 29.408606 7.845728 0.002148 0.001635 0.002299 df Au 28.653734 14.716113 18.837402 -0.001376 -0.001208 0.001792 df Au 28.949496 15.409688 7.930550 -0.000109 -0.000235 0.000062 df Au 20.082491 9.676932 7.046665 -0.000412 -0.001159 -0.001391 df S 22.192757 6.224421 8.920998 0.001295 0.001442 0.001058 df Au 20.784600 6.255849 13.117116 -0.001179 -0.001451 -0.000540 df Au 20.600477 9.812994 19.226031 -0.000721 0.000951 -0.000791 df S 19.713938 5.836938 17.396125 0.000020 0.000720 0.001086 df Au 26.383109 24.482974 7.225686 -0.000557 -0.000032 -0.000678 df S 28.397455 27.989056 9.124681 0.000995 -0.000309 0.000592 df Au 28.797900 26.888140 13.396192 -0.001015 -0.000644 0.000320 df Au 25.792586 24.983759 19.534329 0.001053 -0.000479 0.002150 df S 29.651674 26.275682 17.700276 -0.000758 -0.000361 -0.001281 df Au 10.460602 22.572515 6.947157 -0.001302 0.000405 -0.002867 df S 6.389667 22.499881 8.776417 0.000045 0.000059 0.002170 df Au 7.017843 23.376650 13.075415 0.000911 -0.001543 0.000831 df Au 10.114260 21.814061 19.233800 0.000424 -0.000246 -0.000192 df S 7.113762 24.530286 17.346532 0.000455 0.000650 -0.000315 df Au 18.921145 18.907653 13.255817 -0.000244 0.000197 0.000321 df C 5.692510 15.414573 7.108406 -0.000073 -0.000097 0.000478 df C 13.768204 6.471348 6.390088 0.000580 -0.000241 0.000103 df C 5.743299 16.322680 19.995843 -0.000982 0.000620 -0.000111 df C 12.691559 6.504755 19.011095 -0.001530 0.000097 -0.001409 df C 3.989535 23.708608 18.621145 -0.001274 0.000678 -0.000596 df C 4.592188 25.167428 7.458622 0.000189 0.000585 -0.000875 df C 14.340914 19.558976 2.960568 -0.000406 0.000470 0.000089 df C 14.797795 21.648819 23.462242 -0.000806 0.000351 -0.001106 df C 11.093132 30.405967 18.879938 0.000800 0.000397 0.000705 df C 22.999052 31.457846 20.432115 0.001200 0.001789 -0.000277 df C 22.695807 32.213606 7.478756 0.000193 0.000210 -0.001259 df C 10.962912 29.599199 6.254104 -0.001351 -0.000141 0.000597 df C 21.912028 22.961439 3.065616 0.000019 0.000170 0.000640 df C 31.613902 28.254997 7.848375 0.000609 0.000420 0.000110 df C 30.362602 29.448670 18.937057 0.002458 0.000337 -0.000089 df C 23.228561 20.857510 23.551843 0.001007 -0.000121 -0.000501 df C 32.630058 19.666297 19.134315 -0.000059 -0.000092 -0.000585 df C 27.344477 8.802718 20.425421 -0.000357 -0.000994 -0.000255 df C 28.570747 9.158440 7.206470 -0.000632 0.000325 -0.000242 df C 32.198019 20.607102 6.501799 0.000704 -0.000086 0.000100 df C 20.818443 14.394818 2.932162 0.001141 -0.000275 0.001139 df C 20.883696 3.334297 7.517189 -0.000009 0.000606 -0.000196 df C 22.005224 3.575910 18.686170 -0.000292 -0.000316 -0.000903 df C 18.403924 13.890795 23.471771 0.000505 -0.000501 -0.000951 df H 4.900478 13.957483 5.865858 0.000115 -0.000019 0.000517 df H 4.812042 17.247330 6.718578 -0.000050 -0.001225 0.000232 df H 5.372193 14.908766 9.088182 -0.001121 0.000577 -0.000803 df H 12.097794 5.620371 5.498227 -0.000469 -0.000139 -0.000040 df H 15.063237 4.982169 7.021055 0.000499 -0.000113 -0.000111 df H 14.736278 7.719846 5.055133 -0.000474 -0.000200 0.000262 df H 7.195865 16.998632 21.303702 0.000064 -0.000340 -0.000289 df H 4.565736 14.879941 20.908559 -0.000118 0.000281 -0.000242 df H 4.559776 17.906258 19.380635 0.000056 -0.000239 0.000157 df H 14.391258 5.328998 18.848765 -0.000077 0.000254 -0.000177 df H 11.673926 6.532145 17.214784 0.000586 0.000762 0.001387 df H 11.471742 5.797745 20.533261 0.000280 -0.000349 0.000671 df H 4.153304 23.690291 20.687337 0.000962 -0.000279 -0.000035 df H 3.340867 21.866749 17.942206 -0.000240 0.000377 0.000311 df H 2.674390 25.193496 18.022934 0.000760 0.000196 0.000377 df H 2.614255 24.904659 8.029428 -0.000159 -0.000674 -0.000012 df H 4.747527 25.050835 5.394155 0.000330 -0.000525 -0.000414 df H 5.281452 26.997924 8.133584 -0.001073 0.000483 0.000014 df H 13.352100 17.989928 3.878034 -0.000097 -0.000277 -0.000669 df H 16.303000 19.004748 2.584969 -0.000062 -0.000311 0.000581 df H 13.386945 20.049659 1.189363 0.000550 -0.000943 0.000847 df H 15.701975 23.168238 22.384051 0.001435 0.000874 0.001273 df H 16.265059 20.570583 24.459212 0.000383 -0.000111 -0.000192 df H 13.455127 22.450711 24.822125 -0.000047 0.000453 -0.000122 df H 11.016727 31.837323 20.380012 -0.000502 0.000015 0.000341 df H 9.230333 29.534103 18.617909 0.000153 -0.000013 -0.000186 df H 11.736626 31.249416 17.103435 0.001381 -0.000651 0.000007 df H 22.326215 33.212709 21.309016 -0.000132 -0.000076 -0.000317 df H 24.993513 31.648985 19.903192 0.000083 -0.000023 -0.000623 df H 22.757589 29.863210 21.733350 -0.000659 -0.000713 0.000600 df H 21.871056 32.878745 9.258296 -0.001046 -0.000377 0.000669 df H 22.290797 33.548598 5.945447 0.000412 -0.000504 -0.000134 df H 24.741453 31.965474 7.693751 -0.000641 0.000299 0.000316 df H 9.021669 29.161555 6.833177 -0.000321 -0.000244 -0.000178 df H 11.626478 28.165569 4.917229 0.000015 0.000336 -0.000248 df H 11.032744 31.481367 5.381996 0.000092 0.000478 -0.000004 df H 21.077189 21.585683 1.755793 -0.000379 0.000661 -0.000453 df H 22.857459 24.460328 1.996713 -0.000711 0.000062 0.000616 df H 20.423160 23.776867 4.242272 0.000596 -0.001027 -0.000619 df H 31.461409 28.196043 5.782006 -0.000719 -0.000301 -0.000064 df H 32.844924 26.735254 8.515486 0.000146 0.001114 -0.000135 df H 32.370789 30.089333 8.450990 -0.000162 0.000378 -0.000335 df H 29.036623 30.856047 18.194934 -0.000451 0.000509 -0.000703 df H 32.298614 29.931425 18.376951 -0.000224 -0.000007 0.000690 df H 30.229346 29.348346 21.004260 -0.000371 -0.000638 0.000487 df H 21.590702 19.642009 23.918088 -0.000016 0.000061 -0.000439 df H 23.952828 21.635880 25.332204 -0.000227 -0.000430 -0.000036 df H 24.700849 19.759490 22.602855 -0.000116 0.000389 0.000082 df H 32.773756 21.730853 19.003156 0.000170 -0.000055 -0.000171 df H 33.140657 18.807205 17.324207 0.000108 0.000223 0.000724 df H 33.867976 18.961485 20.640884 -0.000165 0.000357 0.000091 df H 27.000239 6.833262 19.897696 0.000567 0.001900 0.000006 df H 25.678074 9.583244 21.370691 0.000199 0.000258 -0.000220 df H 28.997411 8.910587 21.673088 -0.000191 0.000274 -0.000076 df H 29.172410 9.125193 9.187204 0.000277 -0.000834 0.000214 df H 30.227296 9.219142 5.960150 0.000231 0.000162 0.000111 df H 27.431751 7.472942 6.803457 0.000856 -0.000792 0.000009 df H 32.754867 22.514627 7.088316 -0.000180 -0.000088 0.000058 df H 30.624311 20.723858 5.163055 0.000129 -0.000339 -0.000039 df H 33.808758 19.638118 5.627545 -0.000496 0.000425 0.000173 df H 22.679933 14.230413 3.816508 -0.000541 -0.000008 -0.000489 df H 20.417743 16.392171 2.537435 0.000134 0.000666 0.000153 df H 20.765197 13.295822 1.173394 -0.000265 -0.000051 -0.000356 df H 18.817540 3.371628 7.481244 0.000057 0.000116 -0.000422 df H 21.542581 1.728353 8.650964 -0.000028 0.000180 0.000408 df H 21.625892 3.185877 5.586751 0.000458 -0.000068 0.000006 df H 23.949506 4.271624 18.580008 0.000407 -0.000728 0.001789 df H 21.825324 1.808656 17.619189 0.000104 0.000288 -0.000300 df H 21.485614 3.265085 20.668566 -0.000275 0.000687 -0.000565 df H 18.553028 15.676030 24.525949 -0.000538 0.000917 0.001241 df H 18.349573 12.299425 24.796579 -0.000202 0.000226 -0.000329 df H 16.680500 13.911969 22.325830 -0.000448 0.000167 -0.000138 df binding energy -20.8035521Ha -566.09370eV -13054.687kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.3998927Ha Electrostatic = -2.6552389Ha Exchange-correlation = 7.3237509Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3780936Ha ===================== Total DFT-D energy = -18978.9859621Ha Total Energy Binding E Time Iter Ef -18978.985962Ha -20.8035521Ha 12.1m 14 Df binding energy extrapolated to T=0K -20.8035521 Ha -566.09370 eV Evaluating last optimization step: Predicted energy change = -0.002572 Ha Actual energy change = -0.000426 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.388209 10.169977 9.410518 2 S 6.943501 10.249829 11.341040 3 Au 8.735051 10.931931 4.587976 4 S 7.649591 11.844464 2.638311 5 Au 9.527937 12.969002 7.022787 6 Au 11.728845 14.281641 8.245054 7 Au 7.022712 13.509706 5.799788 8 Au 7.683600 8.107918 6.974302 9 Au 5.412352 9.386858 8.114362 10 Au 8.516498 5.643220 5.805418 11 Au 12.307885 11.896732 7.059287 12 Au 14.230436 10.746063 8.702189 13 Au 11.630935 14.011734 5.419687 14 Au 14.536515 10.889125 5.888211 15 Au 7.229335 11.059910 6.980038 16 S 3.788509 7.889975 9.079347 17 S 16.564944 9.974766 4.952696 18 Au 12.817753 8.945189 7.037712 19 Au 10.948088 11.258281 9.452428 20 S 11.704919 12.431846 11.417639 21 Au 11.508216 10.706302 4.612046 22 S 12.829203 11.248541 2.652370 23 Au 12.852026 6.385201 8.185973 24 S 11.294184 15.419986 3.482275 25 S 11.215373 16.401906 9.261311 26 Au 10.484109 7.068818 7.014493 27 S 14.855394 5.574682 9.265963 28 Au 12.661634 6.630352 5.370338 29 S 14.084904 6.324121 3.447004 30 S 15.534118 10.011440 10.593467 31 Au 8.502413 5.947530 8.612548 32 S 7.264215 5.135469 10.527323 33 S 6.724148 4.333972 4.874943 34 S 6.835137 15.708612 4.828175 35 Au 10.612608 8.507951 9.442659 36 S 11.244243 7.197667 11.371448 37 Au 9.923858 8.423362 4.574523 38 S 9.681754 6.991925 2.652936 39 Au 7.190089 13.299028 8.609122 40 Au 5.770194 9.398314 5.309195 41 S 4.806101 8.318633 3.377600 42 S 7.032198 14.769070 10.525031 43 Au 5.530815 6.526307 9.818650 44 Au 5.770556 6.322973 4.110266 45 Au 9.124565 15.585570 9.893288 46 Au 9.063765 15.562364 4.151780 47 Au 15.162903 7.787432 9.968324 48 Au 15.319414 8.154455 4.196666 49 Au 10.627197 5.120812 3.728935 50 S 11.743901 3.293822 4.720789 51 Au 10.998736 3.310453 6.941279 52 Au 10.901303 5.192813 10.173977 53 S 10.432167 3.088775 9.205633 54 Au 13.961340 12.955832 3.823668 55 S 15.027286 14.811170 4.828573 56 Au 15.239192 14.228591 7.088960 57 Au 13.648849 13.220836 10.337122 58 S 15.690990 13.904492 9.366583 59 Au 5.535512 11.944860 3.676277 60 S 3.381266 11.906424 4.644280 61 Au 3.713683 12.370390 6.919211 62 Au 5.352236 11.543504 10.178088 63 S 3.764441 12.980868 9.179390 64 Au 10.012639 10.005499 7.014676 65 C 3.012347 8.157040 3.761606 66 C 7.285820 3.424490 3.381489 67 C 3.039223 8.637590 10.581344 68 C 6.716084 3.442168 10.060238 69 C 2.111171 12.546055 9.853886 70 C 2.430081 13.318029 3.946933 71 C 7.588885 10.350165 1.566665 72 C 7.830656 11.456062 12.415684 73 C 5.870233 16.090145 9.990833 74 C 12.170574 16.646775 10.812210 75 C 12.010104 17.046706 3.957587 76 C 5.801323 15.663221 3.309529 77 C 11.595346 12.150670 1.622254 78 C 16.729357 14.951900 4.153181 79 C 16.067197 15.583565 10.021059 80 C 12.292025 11.037319 12.463099 81 C 17.267083 10.406956 10.125443 82 C 14.470074 4.658198 10.808667 83 C 15.118988 4.846438 3.813499 84 C 17.038458 10.904809 3.440604 85 C 11.016645 7.617410 1.551633 86 C 11.051176 1.764434 3.977925 87 C 11.644663 1.892290 9.888296 88 C 9.738937 7.350692 12.420726 89 H 2.593221 7.385982 3.104078 90 H 2.546423 9.126894 3.555318 91 H 2.842842 7.889379 4.809259 92 H 6.401877 2.974172 2.909536 93 H 7.971122 2.636450 3.715382 94 H 7.798103 4.085167 2.675061 95 H 3.807888 8.995289 11.273433 96 H 2.416084 7.874126 11.064333 97 H 2.412930 9.475584 10.255790 98 H 7.615526 2.819984 9.974337 99 H 6.177575 3.456662 9.109671 100 H 6.070585 3.068034 10.865734 101 H 2.197834 12.536362 10.947267 102 H 1.767911 11.571385 9.494607 103 H 1.415226 13.331824 9.537326 104 H 1.383404 13.178978 4.248990 105 H 2.512283 13.256331 2.854464 106 H 2.794824 14.286686 4.304108 107 H 7.065627 9.519860 2.052167 108 H 8.627176 10.056880 1.367907 109 H 7.084066 10.609823 0.629384 110 H 8.309127 12.260104 11.845130 111 H 8.607098 10.885484 12.943258 112 H 7.120147 11.880404 13.135303 113 H 5.829801 16.847586 10.784638 114 H 4.884482 15.628774 9.852173 115 H 6.210755 16.536479 9.050748 116 H 11.814524 17.575409 11.276246 117 H 13.225998 16.747921 10.532315 118 H 12.042797 15.802930 11.500793 119 H 11.573665 17.398682 4.899279 120 H 11.795782 17.753153 3.146195 121 H 13.092613 16.915401 4.071358 122 H 4.774062 15.431630 3.615962 123 H 6.152467 14.904577 2.602086 124 H 5.838276 16.659222 2.848030 125 H 11.153568 11.422651 0.929126 126 H 12.095646 12.943848 1.056615 127 H 10.807471 12.582176 2.244914 128 H 16.648661 14.920703 3.059706 129 H 17.380785 14.147687 4.506201 130 H 17.129884 15.922589 4.472071 131 H 15.365519 16.328317 9.628344 132 H 17.091691 15.839028 9.724664 133 H 15.996681 15.530476 11.114976 134 H 11.425308 10.394103 12.656907 135 H 12.675291 11.449214 13.405225 136 H 13.071126 10.456272 11.960916 137 H 17.343125 11.499472 10.056037 138 H 17.537280 9.952344 9.167576 139 H 17.922161 10.033986 10.922685 140 H 14.287911 3.616007 10.529407 141 H 13.588251 5.071234 11.308883 142 H 15.344769 4.715279 11.468904 143 H 15.437374 4.828844 4.861659 144 H 15.995596 4.878560 3.153975 145 H 14.516258 3.954511 3.600235 146 H 17.333129 11.914227 3.750975 147 H 16.205687 10.966593 2.732171 148 H 17.890824 10.392044 2.977969 149 H 12.001704 7.530410 2.019609 150 H 10.804605 8.674363 1.342753 151 H 10.988469 7.035846 0.620933 152 H 9.957813 1.784189 3.958904 153 H 11.399843 0.914605 4.577893 154 H 11.443929 1.685893 2.956381 155 H 12.673533 2.260446 9.832117 156 H 11.549464 0.957099 9.323673 157 H 11.369697 1.727809 10.937334 158 H 9.817839 8.295398 12.978573 159 H 9.710176 6.508576 13.121785 160 H 8.826940 7.361897 11.814320 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003550 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 1.035094 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 26 -18978.9859621 -0.0004263 0.004151 0.175760 Step 26 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.426252E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.415114E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.175760E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.600979Ha -20.4185685Ha 1.46E-02 12.2m 1 Ef -18978.603699Ha -20.4212890Ha 1.14E-02 12.2m 2 Ef -18978.611313Ha -20.4289032Ha 2.42E-03 12.2m 3 Ef -18978.610797Ha -20.4283867Ha 1.21E-03 12.2m 4 Ef -18978.610656Ha -20.4282458Ha 6.24E-04 12.3m 5 Ef -18978.610640Ha -20.4282301Ha 3.57E-04 12.3m 6 Ef -18978.610655Ha -20.4282454Ha 9.00E-05 12.3m 7 Ef -18978.610669Ha -20.4282592Ha 4.23E-05 12.3m 8 Ef -18978.610674Ha -20.4282639Ha 1.98E-05 12.3m 9 Ef -18978.610675Ha -20.4282651Ha 1.07E-05 12.4m 10 Ef -18978.610676Ha -20.4282660Ha 6.57E-06 12.4m 11 Ef -18978.610677Ha -20.4282669Ha 2.86E-06 12.4m 12 Ef -18978.610677Ha -20.4282674Ha 1.32E-06 12.4m 13 Ef -18978.610678Ha -20.4282676Ha 7.80E-07 12.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16802Ha -4.572eV Energy of Lowest Unoccupied Molecular Orbital: -0.11230Ha -3.056eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.837279 19.182000 17.761075 0.001381 0.007083 0.001923 df S 13.168562 19.347382 21.458151 0.000164 -0.002133 -0.000163 df Au 16.536867 20.712584 8.679220 -0.003187 -0.005923 -0.002297 df S 14.521268 22.372876 4.949502 0.001491 0.000610 0.001390 df Au 18.009607 24.503630 13.268713 -0.000669 0.005599 -0.000312 df Au 22.157005 26.999789 15.591626 0.000374 -0.001381 0.000154 df Au 13.281343 25.535763 10.941755 0.000282 -0.001912 0.000097 df Au 14.537005 15.337598 13.175812 -0.004315 -0.003700 0.000262 df Au 10.233858 17.744626 15.327794 0.001664 0.002365 0.000385 df Au 16.102727 10.674613 10.971904 0.002067 0.001819 -0.000527 df Au 23.244240 22.483946 13.344317 -0.002799 -0.002558 -0.000463 df Au 26.886276 20.312693 16.440638 0.005499 0.003387 0.000699 df Au 21.976930 26.483869 10.248656 0.005513 0.002758 -0.000095 df Au 27.462233 20.589122 11.119746 -0.003238 0.001696 -0.000616 df Au 13.685816 20.901516 13.183247 0.003340 -0.001845 0.000508 df S 7.160466 14.931708 17.169639 0.002254 -0.001592 0.001549 df S 31.292699 18.874955 9.329984 -0.001005 -0.002001 -0.000717 df Au 24.211556 16.925048 13.300084 0.006139 -0.002296 0.001148 df Au 20.657328 21.321930 17.850983 0.004933 -0.004770 0.001545 df S 22.077795 23.450582 21.617771 -0.001918 0.000259 -0.000365 df Au 21.782251 20.199708 8.725722 -0.003676 0.006227 -0.001593 df S 24.201881 21.246311 4.976307 0.000202 -0.001028 0.000261 df Au 24.303924 12.100535 15.482230 -0.001567 0.003410 -0.000742 df S 21.362896 29.161302 6.598774 -0.001468 -0.001193 -0.001112 df S 21.199041 30.979727 17.566025 -0.002297 -0.001343 0.001687 df Au 19.814564 13.386068 13.261749 -0.000843 0.002960 0.000458 df S 28.067776 10.513110 17.539341 -0.000040 -0.000154 -0.000048 df Au 23.934960 12.550086 10.157075 0.000848 -0.006209 -0.000739 df S 26.626314 11.939494 6.532032 -0.000588 0.001544 -0.000171 df S 29.384711 18.912616 19.978156 0.000400 -0.000550 -0.000281 df Au 16.060646 11.260900 16.276188 0.001493 -0.006693 0.000410 df S 13.720017 9.699140 19.877466 -0.000097 0.001600 0.000447 df S 12.727862 8.188013 9.207046 -0.000791 0.001643 -0.000785 df S 12.915899 29.677936 9.077195 0.002537 -0.000493 -0.002027 df Au 20.106457 16.098344 17.834779 -0.006607 -0.002400 0.001132 df S 21.251791 13.674517 21.533506 0.001664 0.000129 0.000050 df Au 18.711884 15.919285 8.652703 0.005534 0.000604 -0.002704 df S 18.276797 13.253106 4.991563 -0.000264 0.000140 0.001473 df Au 13.584723 25.141305 16.251726 -0.006569 0.001409 -0.000228 df Au 10.921699 17.759553 10.027702 -0.006050 0.002435 -0.000574 df S 9.071844 15.715493 6.396003 0.001808 0.000018 -0.000482 df S 13.239803 27.943874 19.846897 0.001312 -0.001021 0.000887 df Au 10.450327 12.345789 18.558200 0.000346 -0.001308 -0.000896 df Au 10.913158 11.943356 7.761707 -0.000597 0.000123 0.000047 df Au 17.226837 29.455893 18.718210 -0.001640 0.001180 -0.001441 df Au 17.131461 29.405681 7.813402 0.001664 0.001229 0.001744 df Au 28.663715 14.708678 18.826865 -0.000969 -0.000524 0.001543 df Au 28.940995 15.423396 7.922529 -0.000184 -0.000107 0.000027 df Au 20.056558 9.716448 7.033645 -0.000604 -0.000999 -0.001174 df S 22.157818 6.261187 8.914806 0.001300 0.001381 0.000836 df Au 20.767173 6.331600 13.118590 -0.001262 -0.001337 -0.000455 df Au 20.613967 9.887659 19.254581 -0.000871 0.001014 -0.000748 df S 19.733764 5.914354 17.409247 0.000498 0.000513 0.001018 df Au 26.346609 24.463795 7.200128 -0.000607 0.000099 -0.000638 df S 28.369235 27.954904 9.118117 0.000797 -0.000302 0.000608 df Au 28.741762 26.854661 13.394178 -0.000712 -0.000588 0.000202 df Au 25.736114 24.959330 19.552969 0.000722 -0.000096 0.001679 df S 29.586878 26.261898 17.705499 -0.000572 -0.000610 -0.001255 df Au 10.535903 22.571561 6.933938 -0.001017 0.000581 -0.002492 df S 6.472113 22.500644 8.778314 0.000192 0.000155 0.001819 df Au 7.086418 23.348600 13.086624 0.000564 -0.001299 0.000612 df Au 10.150689 21.791874 19.268345 0.000456 0.000005 -0.000025 df S 7.137806 24.487304 17.365200 0.000632 0.000597 -0.000653 df Au 18.926392 18.916048 13.254404 -0.000284 0.000244 0.000319 df C 5.695180 15.418951 7.181745 -0.000235 -0.000426 0.000202 df C 13.785453 6.475950 6.381544 0.000351 -0.000400 0.000377 df C 5.760123 16.331943 20.019521 -0.000831 0.000492 -0.000311 df C 12.696899 6.506429 18.947897 -0.001412 -0.000078 -0.001078 df C 4.004969 23.630656 18.596839 -0.001494 0.000877 -0.000105 df C 4.686914 25.193496 7.505518 0.000848 0.000512 -0.000558 df C 14.387815 19.527139 2.956696 -0.000266 0.000256 0.000091 df C 14.869281 21.647073 23.441457 -0.001033 0.000531 -0.000886 df C 11.061135 30.431882 18.771047 0.000757 0.000664 0.000309 df C 22.967024 31.391565 20.524710 0.000781 0.001292 -0.000435 df C 22.706273 32.228621 7.543803 0.000025 0.000395 -0.000378 df C 10.982270 29.573108 6.198721 -0.001082 0.000268 0.000753 df C 21.853407 22.968863 3.071081 0.000231 -0.000284 0.000341 df C 31.602747 28.166275 7.880109 0.000438 0.001181 0.000031 df C 30.269035 29.448847 18.919881 0.001525 0.000783 -0.000046 df C 23.195209 20.781341 23.543113 0.000982 -0.000599 -0.000813 df C 32.644012 19.625359 19.012546 -0.000377 -0.000677 -0.000859 df C 27.323756 8.803382 20.465739 -0.000510 -0.000756 -0.000288 df C 28.577714 9.162088 7.286271 -0.000353 0.000155 -0.000140 df C 32.165733 20.617600 6.458002 0.000399 -0.000083 0.000321 df C 20.820807 14.441691 2.939775 0.000830 -0.000158 0.000724 df C 20.833558 3.361358 7.547683 -0.000028 0.000621 -0.000267 df C 22.043638 3.653114 18.660224 -0.000592 -0.000021 -0.001090 df C 18.382810 13.951682 23.479653 0.000471 -0.000182 -0.000812 df H 4.865023 13.996516 5.923441 0.000091 0.000024 0.000273 df H 4.825327 17.269975 6.850965 -0.000055 -0.000655 0.000174 df H 5.418419 14.873242 9.158794 -0.000663 0.000432 -0.000349 df H 12.112032 5.653700 5.470299 -0.000300 -0.000104 -0.000068 df H 15.053159 4.964519 7.012322 0.000313 0.000088 -0.000077 df H 14.783447 7.718577 5.062413 -0.000346 -0.000105 0.000094 df H 7.215616 17.039725 21.307568 0.000059 -0.000360 -0.000189 df H 4.620382 14.872851 20.954215 -0.000039 0.000191 -0.000066 df H 4.540963 17.890884 19.411962 0.000054 -0.000231 0.000003 df H 14.395741 5.322614 18.836593 0.000040 -0.000002 -0.000149 df H 11.739044 6.541120 17.117003 0.000270 0.000565 0.000801 df H 11.425290 5.799296 20.425582 0.000519 -0.000259 0.000595 df H 4.116963 23.667814 20.666420 0.000637 -0.000262 0.000183 df H 3.412777 21.760072 17.946350 -0.000094 0.000417 0.000194 df H 2.673161 25.070713 17.931033 0.000899 -0.000082 0.000114 df H 2.721874 24.975006 8.136367 -0.000441 -0.000751 -0.000253 df H 4.771939 25.066353 5.437920 -0.000034 -0.000638 -0.000222 df H 5.438898 27.009729 8.150217 -0.000851 0.000423 0.000088 df H 13.430337 17.961490 3.912689 -0.000107 -0.000275 -0.000501 df H 16.344946 18.981027 2.545659 0.000006 -0.000326 0.000558 df H 13.392528 19.994431 1.200878 0.000385 -0.000692 0.000451 df H 15.720009 23.170814 22.327229 0.001279 0.000447 0.000766 df H 16.381123 20.595577 24.398292 0.000436 -0.000100 -0.000201 df H 13.555708 22.432363 24.838815 0.000043 0.000225 -0.000020 df H 10.999916 31.902194 20.233384 -0.000293 -0.000048 0.000167 df H 9.190783 29.566646 18.536912 -0.000051 0.000064 -0.000333 df H 11.695861 31.230911 16.971744 0.000670 -0.000445 0.000219 df H 22.279275 33.128940 21.425023 -0.000033 -0.000064 -0.000220 df H 24.967356 31.599740 20.027850 -0.000013 -0.000051 -0.000491 df H 22.716775 29.775667 21.795789 -0.000478 -0.000426 0.000441 df H 21.908134 32.857048 9.346819 -0.000530 -0.000346 0.000236 df H 22.270351 33.592054 6.043642 0.000284 -0.000299 -0.000250 df H 24.757479 31.989993 7.722849 -0.000319 0.000377 0.000418 df H 9.034612 29.165287 6.775033 0.000019 -0.000239 0.000031 df H 11.636648 28.112482 4.886513 0.000077 0.000087 -0.000276 df H 11.075556 31.441145 5.299343 0.000023 0.000307 0.000019 df H 20.959011 21.591030 1.804247 -0.000200 0.000669 -0.000276 df H 22.803791 24.432873 1.957193 -0.000578 0.000308 0.000625 df H 20.411512 23.834562 4.272475 0.000266 -0.000673 -0.000350 df H 31.474647 28.170871 5.811085 -0.000618 -0.000472 -0.000105 df H 32.774445 26.585943 8.515347 0.000001 0.000608 -0.000261 df H 32.410296 29.956116 8.545690 -0.000240 0.000092 -0.000061 df H 28.891372 30.829605 18.225974 -0.000155 0.000269 -0.000320 df H 32.175593 29.968580 18.295057 -0.000125 -0.000132 0.000507 df H 30.208545 29.347190 20.990048 -0.000169 -0.000615 0.000344 df H 21.549545 19.585099 23.938454 0.000003 -0.000060 -0.000348 df H 23.970549 21.535525 25.313257 -0.000337 -0.000133 0.000146 df H 24.629442 19.664891 22.557051 -0.000067 0.000202 0.000309 df H 32.813461 21.690255 18.918527 0.000011 0.000026 0.000085 df H 33.084413 18.794457 17.170359 0.000168 0.000094 0.000611 df H 33.918452 18.873239 20.465124 -0.000055 0.000515 0.000154 df H 26.940531 6.835552 19.953044 0.000351 0.001116 0.000098 df H 25.678668 9.617590 21.419748 0.000388 0.000228 -0.000107 df H 28.986479 8.887499 21.702482 -0.000126 0.000152 -0.000035 df H 29.196778 9.189882 9.261432 0.000210 -0.000378 0.000175 df H 30.220969 9.176491 6.021412 0.000255 0.000170 0.000060 df H 27.418495 7.476487 6.946748 0.000398 -0.000639 -0.000013 df H 32.743056 22.523366 7.029911 -0.000245 0.000018 0.000073 df H 30.578693 20.741526 5.135305 0.000120 -0.000298 -0.000109 df H 33.760147 19.632999 5.569283 -0.000227 0.000286 0.000118 df H 22.668689 14.310551 3.859033 -0.000292 -0.000143 -0.000340 df H 20.404283 16.429875 2.518736 0.000145 0.000491 0.000205 df H 20.812121 13.326218 1.191225 -0.000197 0.000080 -0.000275 df H 18.767685 3.374130 7.583925 0.000206 0.000015 -0.000420 df H 21.548024 1.759704 8.654277 0.000050 0.000079 0.000337 df H 21.509874 3.224660 5.593287 0.000257 -0.000131 0.000239 df H 23.986272 4.332094 18.464813 0.000268 -0.000550 0.001422 df H 21.807400 1.869602 17.629960 0.000143 0.000151 -0.000334 df H 21.595464 3.375674 20.666054 -0.000255 0.000345 0.000020 df H 18.493109 15.756580 24.501253 -0.000368 0.000450 0.000803 df H 18.340464 12.382863 24.832123 -0.000265 0.000052 -0.000237 df H 16.671374 13.925026 22.316341 -0.000372 0.000106 -0.000086 df binding energy -20.8082637Ha -566.22190eV -13057.643kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.7523673Ha Electrostatic = -2.3106391Ha Exchange-correlation = 7.3288165Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3799960Ha ===================== Total DFT-D energy = -18978.9906737Ha Total Energy Binding E Time Iter Ef -18978.990674Ha -20.8082637Ha 12.6m 15 Df binding energy extrapolated to T=0K -20.8082637 Ha -566.22190 eV Evaluating last optimization step: Predicted energy change = -0.003550 Ha Actual energy change = -0.004712 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.380727 10.150677 9.398756 2 S 6.968503 10.238194 11.355165 3 Au 8.750933 10.960628 4.592846 4 S 7.684324 11.839216 2.619164 5 Au 9.530274 12.966763 7.021501 6 Au 11.724982 14.287673 8.250733 7 Au 7.028184 13.512944 5.790127 8 Au 7.692652 8.116307 6.972340 9 Au 5.415524 9.390052 8.111119 10 Au 8.521196 5.648762 5.806081 11 Au 12.300322 11.897992 7.061508 12 Au 14.227605 10.749014 8.700011 13 Au 11.629691 14.014660 5.423355 14 Au 14.532388 10.895294 5.884316 15 Au 7.242222 11.060606 6.976274 16 S 3.789155 7.901520 9.085782 17 S 16.559383 9.988196 4.937215 18 Au 12.812204 8.956349 7.038101 19 Au 10.931387 11.283079 9.446333 20 S 11.683066 12.409514 11.439632 21 Au 11.526671 10.689225 4.617453 22 S 12.807084 11.243063 2.633348 23 Au 12.861082 6.403327 8.192843 24 S 11.304758 15.431496 3.491921 25 S 11.218050 16.393766 9.295540 26 Au 10.485416 7.083602 7.017815 27 S 14.852827 5.563298 9.281420 28 Au 12.665835 6.641220 5.374893 29 S 14.090039 6.318108 3.456603 30 S 15.549720 10.008125 10.571985 31 Au 8.498928 5.959012 8.612988 32 S 7.260321 5.132564 10.518702 33 S 6.735294 4.332910 4.872159 34 S 6.834800 15.704887 4.803445 35 Au 10.639879 8.518877 9.437759 36 S 11.245964 7.236243 11.395041 37 Au 9.901903 8.424123 4.578813 38 S 9.671664 7.013241 2.641422 39 Au 7.188726 13.304206 8.600043 40 Au 5.779514 9.397951 5.306431 41 S 4.800613 8.316281 3.384619 42 S 7.006202 14.787261 10.502526 43 Au 5.530075 6.533110 9.820577 44 Au 5.774995 6.320152 4.107318 45 Au 9.116050 15.587387 9.905250 46 Au 9.065579 15.560816 4.134674 47 Au 15.168185 7.783497 9.962748 48 Au 15.314915 8.161710 4.192422 49 Au 10.613473 5.141723 3.722045 50 S 11.725412 3.313277 4.717512 51 Au 10.989515 3.350538 6.942059 52 Au 10.908442 5.232324 10.189085 53 S 10.442658 3.129741 9.212577 54 Au 13.942025 12.945683 3.810144 55 S 15.012353 14.793098 4.825100 56 Au 15.209486 14.210874 7.087894 57 Au 13.618965 13.207908 10.346986 58 S 15.656702 13.897198 9.369347 59 Au 5.575360 11.944356 3.669282 60 S 3.424894 11.906828 4.645283 61 Au 3.749971 12.355547 6.925143 62 Au 5.371513 11.531763 10.196369 63 S 3.777165 12.958123 9.189268 64 Au 10.015415 10.009941 7.013929 65 C 3.013760 8.159357 3.800416 66 C 7.294947 3.426925 3.376967 67 C 3.048126 8.642492 10.593874 68 C 6.718910 3.443054 10.026795 69 C 2.119338 12.504805 9.841024 70 C 2.480208 13.331824 3.971749 71 C 7.613704 10.333317 1.564616 72 C 7.868485 11.455138 12.404685 73 C 5.853301 16.103858 9.933210 74 C 12.153626 16.611701 10.861209 75 C 12.015642 17.054652 3.992008 76 C 5.811567 15.649415 3.280222 77 C 11.564325 12.154599 1.625146 78 C 16.723453 14.904951 4.169974 79 C 16.017684 15.583659 10.011970 80 C 12.274376 10.997012 12.458479 81 C 17.274467 10.385293 10.061006 82 C 14.459109 4.658549 10.830003 83 C 15.122675 4.848368 3.855728 84 C 17.021373 10.910364 3.417427 85 C 11.017897 7.642214 1.555662 86 C 11.024644 1.778754 3.994062 87 C 11.664991 1.933145 9.874565 88 C 9.727764 7.382912 12.424897 89 H 2.574459 7.406637 3.134550 90 H 2.553453 9.138877 3.625375 91 H 2.867304 7.870581 4.846625 92 H 6.409411 2.991809 2.894757 93 H 7.965789 2.627110 3.710761 94 H 7.823064 4.084495 2.678914 95 H 3.818340 9.017034 11.275480 96 H 2.445001 7.870374 11.088493 97 H 2.402974 9.467448 10.272368 98 H 7.617898 2.816606 9.967896 99 H 6.212035 3.461412 9.057928 100 H 6.046003 3.068855 10.808753 101 H 2.178603 12.524468 10.936199 102 H 1.805964 11.514934 9.496800 103 H 1.414576 13.266850 9.488694 104 H 1.440354 13.216204 4.305580 105 H 2.525201 13.264543 2.877623 106 H 2.878141 14.292933 4.312909 107 H 7.107028 9.504811 2.070506 108 H 8.649373 10.044327 1.347105 109 H 7.087021 10.580597 0.635477 110 H 8.318671 12.261467 11.815061 111 H 8.668517 10.898710 12.911020 112 H 7.173372 11.870695 13.144135 113 H 5.820905 16.881914 10.707046 114 H 4.863553 15.645995 9.809312 115 H 6.189183 16.526686 8.981060 116 H 11.789685 17.531080 11.337634 117 H 13.212156 16.721862 10.598282 118 H 12.021200 15.756604 11.533835 119 H 11.593285 17.387201 4.946124 120 H 11.784962 17.776149 3.198157 121 H 13.101093 16.928375 4.086756 122 H 4.780911 15.433605 3.585193 123 H 6.157849 14.876485 2.585831 124 H 5.860932 16.637937 2.804291 125 H 11.091031 11.425481 0.954767 126 H 12.067247 12.929320 1.035702 127 H 10.801307 12.612707 2.260896 128 H 16.655666 14.907383 3.075094 129 H 17.343490 14.068675 4.506128 130 H 17.150790 15.852094 4.522184 131 H 15.288656 16.314324 9.644770 132 H 17.026591 15.858689 9.681327 133 H 15.985673 15.529864 11.107455 134 H 11.403528 10.363988 12.667685 135 H 12.684668 11.396109 13.395199 136 H 13.033339 10.406212 11.936677 137 H 17.364136 11.477989 10.011254 138 H 17.507517 9.945598 9.086163 139 H 17.948872 9.987288 10.829677 140 H 14.256315 3.617218 10.558696 141 H 13.588566 5.089410 11.334843 142 H 15.338984 4.703062 11.484459 143 H 15.450270 4.863076 4.900939 144 H 15.992248 4.855990 3.186394 145 H 14.509242 3.956387 3.676061 146 H 17.326879 11.918852 3.720069 147 H 16.181548 10.975943 2.717487 148 H 17.865101 10.389336 2.947138 149 H 11.995753 7.572817 2.042112 150 H 10.797482 8.694315 1.332858 151 H 11.013300 7.051931 0.630369 152 H 9.931431 1.785513 4.013240 153 H 11.402723 0.931195 4.579646 154 H 11.382535 1.706416 2.959840 155 H 12.692988 2.292445 9.771158 156 H 11.539979 0.989351 9.329373 157 H 11.427827 1.786330 10.936005 158 H 9.786132 8.338023 12.965505 159 H 9.705356 6.552729 13.140593 160 H 8.822111 7.368806 11.809299 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.003097 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2190 primitive internals Geometry optimization: predicted energy change is -0.000752 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.098114 Norm of Displacement of Cartesian Coordinates: 0.395350 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 27 -18978.9906737 -0.0047116 0.003887 0.089203 Step 27 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.471158E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.388651E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.892027E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.610457Ha -20.4280474Ha 1.45E-02 12.6m 1 Ef -18978.604550Ha -20.4221398Ha 1.13E-02 12.7m 2 Ef -18978.612189Ha -20.4297788Ha 2.43E-03 12.7m 3 Ef -18978.611542Ha -20.4291316Ha 1.19E-03 12.7m 4 Ef -18978.611434Ha -20.4290236Ha 7.87E-04 12.7m 5 Ef -18978.611397Ha -20.4289866Ha 4.96E-04 12.7m 6 Ef -18978.611403Ha -20.4289932Ha 8.89E-05 12.8m 7 Ef -18978.611422Ha -20.4290120Ha 3.85E-05 12.8m 8 Ef -18978.611427Ha -20.4290169Ha 1.86E-05 12.8m 9 Ef -18978.611428Ha -20.4290184Ha 1.06E-05 12.8m 10 Ef -18978.611429Ha -20.4290192Ha 6.25E-06 12.8m 11 Ef -18978.611430Ha -20.4290201Ha 2.42E-06 12.9m 12 Ef -18978.611431Ha -20.4290205Ha 1.12E-06 12.9m 13 Ef -18978.611431Ha -20.4290206Ha 6.75E-07 12.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16815Ha -4.576eV Energy of Lowest Unoccupied Molecular Orbital: -0.11235Ha -3.057eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.828311 19.180854 17.759545 0.001245 0.007080 0.001974 df S 13.171309 19.349901 21.465977 0.000425 -0.001640 -0.000204 df Au 16.539605 20.724603 8.677694 -0.003168 -0.005783 -0.002245 df S 14.533392 22.364649 4.933566 0.001239 0.000117 0.001426 df Au 18.003694 24.508980 13.266597 -0.000741 0.005670 -0.000243 df Au 22.145704 27.005029 15.592001 0.000334 -0.001251 0.000580 df Au 13.276509 25.540297 10.937711 0.000234 -0.001823 0.000013 df Au 14.533042 15.344228 13.175846 -0.004371 -0.003768 0.000329 df Au 10.230547 17.748338 15.326841 0.001652 0.002223 0.000352 df Au 16.099148 10.681273 10.974261 0.001940 0.001781 -0.000453 df Au 23.238332 22.490611 13.344508 -0.002716 -0.002478 -0.000270 df Au 26.879120 20.322553 16.442313 0.005601 0.003459 0.000682 df Au 21.969985 26.486675 10.245822 0.005705 0.002724 -0.000188 df Au 27.459176 20.596956 11.122754 -0.003181 0.001628 -0.000489 df Au 13.681778 20.907135 13.181027 0.003293 -0.001879 0.000459 df S 7.158173 14.934061 17.167334 0.001930 -0.001673 0.000949 df S 31.292040 18.884181 9.336680 -0.000951 -0.002171 -0.000557 df Au 24.207460 16.932804 13.303029 0.006177 -0.002298 0.001183 df Au 20.646417 21.336231 17.849615 0.005129 -0.004578 0.001561 df S 22.063890 23.455683 21.622701 -0.001259 0.000183 -0.000520 df Au 21.784446 20.193788 8.725715 -0.003621 0.006058 -0.001695 df S 24.180896 21.244961 4.963195 -0.000017 -0.001046 0.000218 df Au 24.301163 12.110152 15.487894 -0.001568 0.003450 -0.000902 df S 21.357646 29.161786 6.594076 -0.001379 -0.000926 -0.000889 df S 21.227818 30.980761 17.588810 -0.002169 -0.000981 0.000619 df Au 19.811462 13.392948 13.264799 -0.000815 0.002894 0.000501 df S 28.063550 10.521695 17.548075 -0.000211 0.000168 0.000253 df Au 23.935948 12.555486 10.164224 0.000956 -0.006169 -0.000598 df S 26.632513 11.941406 6.543444 -0.000335 0.001040 -0.000045 df S 29.379337 18.923943 19.978040 0.000058 -0.000486 -0.000060 df Au 16.052071 11.271386 16.277422 0.001262 -0.006620 0.000183 df S 13.714728 9.691455 19.872420 -0.000499 0.001454 0.000441 df S 12.723751 8.193902 9.212446 -0.000814 0.001537 -0.000543 df S 12.910396 29.680533 9.071747 0.002440 -0.000222 -0.001243 df Au 20.108495 16.110420 17.837046 -0.006487 -0.002358 0.001165 df S 21.255482 13.693165 21.540249 0.001533 0.000550 0.000169 df Au 18.698842 15.923867 8.653748 0.005498 0.000729 -0.002823 df S 18.276899 13.270555 4.980486 -0.000199 0.000182 0.001460 df Au 13.582727 25.149478 16.248187 -0.006553 0.001483 -0.000439 df Au 10.918113 17.765218 10.026802 -0.006289 0.002613 -0.000646 df S 9.065407 15.719419 6.398361 0.001338 -0.000066 -0.000121 df S 13.242023 27.966313 19.833081 0.001337 -0.000517 0.001035 df Au 10.447980 12.349764 18.561552 0.000336 -0.000452 -0.000352 df Au 10.908761 11.947420 7.763375 -0.000360 0.000002 -0.000132 df Au 17.252143 29.454877 18.737791 -0.000520 0.000469 -0.000560 df Au 17.118530 29.395830 7.788657 0.000791 0.000520 0.000856 df Au 28.675084 14.721222 18.814417 -0.000367 -0.000166 0.000870 df Au 28.944608 15.428421 7.931941 -0.000146 -0.000008 0.000003 df Au 20.050184 9.730453 7.023412 -0.000634 -0.001038 -0.001218 df S 22.135574 6.268161 8.910867 0.001165 0.001391 0.000747 df Au 20.754432 6.349991 13.118309 -0.001257 -0.001344 -0.000329 df Au 20.614877 9.903240 19.265011 -0.000789 0.000863 -0.000619 df S 19.738910 5.931409 17.413657 0.000874 0.000486 0.000861 df Au 26.322275 24.462511 7.190416 -0.000372 0.000258 -0.000637 df S 28.342577 27.950838 9.113897 0.000364 -0.000127 0.000687 df Au 28.724558 26.855766 13.390474 -0.000296 -0.000419 0.000048 df Au 25.712499 24.966507 19.544642 0.000233 0.000782 0.001306 df S 29.568599 26.254301 17.701251 -0.000349 -0.000708 -0.001272 df Au 10.553281 22.558991 6.927784 -0.001058 0.000829 -0.002428 df S 6.493103 22.477403 8.778043 0.000411 -0.000169 0.001686 df Au 7.090904 23.336596 13.086651 0.000179 -0.000857 0.000324 df Au 10.151161 21.794904 19.278677 0.000235 0.000039 0.000192 df S 7.135843 24.480230 17.364953 0.000588 0.000411 -0.000704 df Au 18.922196 18.922053 13.254416 -0.000267 0.000265 0.000287 df C 5.692435 15.439570 7.197943 -0.000206 -0.000358 0.000018 df C 13.783259 6.490714 6.382317 0.000138 -0.000355 0.000346 df C 5.773788 16.328284 20.028281 -0.000473 0.000263 -0.000320 df C 12.728992 6.490996 18.928797 -0.000693 -0.000261 -0.000513 df C 4.007242 23.612471 18.595509 -0.000793 0.000622 0.000193 df C 4.728796 25.189241 7.520765 0.000596 0.000217 -0.000375 df C 14.406176 19.522649 2.935107 0.000065 0.000054 0.000041 df C 14.882775 21.648775 23.438989 -0.000615 0.000328 -0.000394 df C 11.043046 30.430155 18.739554 0.000243 0.000317 0.000089 df C 22.997358 31.321511 20.556667 0.000423 0.000461 -0.000385 df C 22.720288 32.221929 7.535194 -0.000045 0.000227 0.000048 df C 10.991542 29.554230 6.184427 -0.000606 0.000356 0.000514 df C 21.826426 22.954895 3.052730 0.000276 -0.000137 0.000034 df C 31.583063 28.126432 7.891550 0.000053 0.000905 -0.000029 df C 30.243569 29.437647 18.922819 0.000654 0.000569 0.000223 df C 23.169115 20.783483 23.551361 0.000477 -0.000496 -0.000440 df C 32.634817 19.645465 19.003964 -0.000434 -0.000503 -0.000477 df C 27.324335 8.807769 20.474647 -0.000275 -0.000384 -0.000205 df C 28.574386 9.162438 7.308062 0.000048 -0.000009 -0.000147 df C 32.158788 20.624359 6.460220 0.000187 0.000013 0.000355 df C 20.820796 14.473144 2.936686 0.000324 0.000083 0.000236 df C 20.804236 3.368060 7.550317 0.000033 0.000367 -0.000041 df C 22.062456 3.676117 18.648536 -0.000574 -0.000136 -0.000728 df C 18.393511 13.971276 23.496021 0.000145 0.000002 -0.000421 df H 4.848994 14.018730 5.945820 0.000075 -0.000071 0.000111 df H 4.831986 17.296639 6.868183 -0.000088 -0.000144 -0.000057 df H 5.431841 14.896455 9.178741 -0.000175 0.000268 0.000022 df H 12.111964 5.669575 5.467564 -0.000102 -0.000082 0.000010 df H 15.049790 4.977893 7.011433 0.000238 0.000131 -0.000001 df H 14.782891 7.736859 5.066949 -0.000253 0.000010 -0.000066 df H 7.233906 17.032895 21.313311 0.000030 -0.000205 -0.000024 df H 4.637248 14.866827 20.963748 -0.000049 0.000081 -0.000038 df H 4.553426 17.890760 19.431294 0.000106 -0.000125 -0.000029 df H 14.440356 5.324421 18.829056 0.000109 -0.000129 -0.000214 df H 11.783610 6.512977 17.089499 -0.000021 0.000234 0.000390 df H 11.450943 5.769450 20.393310 0.000503 -0.000123 0.000338 df H 4.111970 23.657799 20.664920 0.000411 -0.000124 0.000066 df H 3.427728 21.736737 17.947783 -0.000030 0.000342 0.000040 df H 2.665268 25.043143 17.925015 0.000533 0.000178 0.000153 df H 2.762524 24.992660 8.152520 -0.000287 -0.000645 -0.000368 df H 4.811929 25.078936 5.452377 0.000054 -0.000495 -0.000145 df H 5.508982 26.988014 8.178917 -0.000524 0.000046 0.000239 df H 13.453666 17.955843 3.894522 -0.000122 -0.000155 -0.000211 df H 16.363485 18.981690 2.517173 0.000101 -0.000372 0.000388 df H 13.406058 19.994579 1.181862 0.000273 -0.000415 0.000042 df H 15.718802 23.163614 22.302810 0.000813 0.000066 0.000151 df H 16.399578 20.602480 24.392562 0.000284 -0.000063 -0.000029 df H 13.577197 22.440299 24.840059 0.000102 0.000144 0.000007 df H 10.973470 31.908851 20.192669 -0.000170 -0.000147 0.000090 df H 9.180343 29.545635 18.518316 -0.000045 0.000118 -0.000374 df H 11.658824 31.228517 16.932967 0.000143 -0.000076 0.000169 df H 22.327931 33.049121 21.489450 0.000066 -0.000060 -0.000164 df H 25.001550 31.517361 20.071131 0.000107 -0.000135 -0.000293 df H 22.730674 29.686464 21.797426 -0.000233 -0.000232 0.000266 df H 21.937736 32.862721 9.340049 -0.000254 0.000017 -0.000076 df H 22.288597 33.589096 6.036940 0.000211 -0.000166 -0.000161 df H 24.770773 31.964070 7.703712 -0.000022 0.000183 0.000379 df H 9.041438 29.147767 6.753110 0.000110 -0.000237 0.000136 df H 11.655619 28.084848 4.887335 0.000188 0.000024 -0.000203 df H 11.085190 31.414997 5.271501 -0.000069 0.000086 0.000079 df H 20.938105 21.561380 1.797982 -0.000062 0.000229 -0.000275 df H 22.775271 24.411546 1.926900 -0.000455 0.000426 0.000490 df H 20.381650 23.826627 4.249046 -0.000183 -0.000411 -0.000082 df H 31.473476 28.131476 5.821747 -0.000410 -0.000301 -0.000055 df H 32.731113 26.533299 8.540031 -0.000057 0.000274 -0.000091 df H 32.404946 29.908959 8.559723 -0.000353 0.000169 -0.000144 df H 28.864205 30.816906 18.232458 -0.000005 0.000025 -0.000079 df H 32.149547 29.959324 18.295516 0.000082 -0.000333 0.000335 df H 30.185551 29.337351 20.992665 -0.000194 -0.000357 0.000184 df H 21.519256 19.593697 23.950437 -0.000018 -0.000254 -0.000227 df H 23.951073 21.534679 25.319809 -0.000340 -0.000170 0.000166 df H 24.597206 19.659598 22.563167 0.000068 0.000117 0.000158 df H 32.801410 21.710713 18.913447 -0.000037 0.000038 0.000001 df H 33.065793 18.819393 17.156179 0.000135 -0.000102 0.000286 df H 33.916357 18.888311 20.447801 -0.000023 0.000430 0.000154 df H 26.939105 6.838232 19.961009 0.000100 0.000342 0.000075 df H 25.679829 9.617945 21.434113 0.000229 0.000102 -0.000002 df H 28.989688 8.888994 21.708224 -0.000077 0.000072 -0.000012 df H 29.185676 9.196355 9.284948 0.000013 -0.000110 0.000077 df H 30.220073 9.165422 6.046961 0.000160 0.000153 0.000130 df H 27.403347 7.485833 6.968704 0.000121 -0.000236 -0.000145 df H 32.737360 22.531340 7.027426 -0.000241 0.000160 0.000066 df H 30.568572 20.747084 5.140826 0.000037 -0.000218 -0.000151 df H 33.752472 19.638084 5.570083 0.000027 0.000135 0.000071 df H 22.666983 14.349372 3.862386 -0.000050 -0.000209 -0.000199 df H 20.396445 16.459263 2.517767 0.000216 0.000265 0.000188 df H 20.824244 13.361744 1.186336 -0.000108 0.000279 -0.000121 df H 18.738520 3.386275 7.592892 0.000167 0.000104 -0.000338 df H 21.518012 1.764699 8.654529 -0.000032 0.000018 0.000213 df H 21.475822 3.230695 5.593815 0.000377 -0.000100 0.000099 df H 23.996007 4.371671 18.426491 0.000032 -0.000013 0.000944 df H 21.823690 1.891897 17.619966 0.000049 0.000100 -0.000241 df H 21.634719 3.392797 20.658292 -0.000383 -0.000029 0.000141 df H 18.512761 15.779847 24.507049 -0.000069 0.000110 0.000344 df H 18.356777 12.407250 24.854388 -0.000303 -0.000026 -0.000174 df H 16.679185 13.941889 22.338194 -0.000127 0.000137 -0.000026 df binding energy -20.8095368Ha -566.25655eV -13058.442kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.8662635Ha Electrostatic = -2.1982851Ha Exchange-correlation = 7.3296057Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3805161Ha ===================== Total DFT-D energy = -18978.9919468Ha Total Energy Binding E Time Iter Ef -18978.991947Ha -20.8095368Ha 13.0m 15 Df binding energy extrapolated to T=0K -20.8095368 Ha -566.25655 eV Evaluating last optimization step: Predicted energy change = -0.000752 Ha Actual energy change = -0.001273 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.375981 10.150071 9.397947 2 S 6.969956 10.239527 11.359306 3 Au 8.752382 10.966988 4.592038 4 S 7.690740 11.834863 2.610731 5 Au 9.527144 12.969594 7.020381 6 Au 11.719002 14.290446 8.250931 7 Au 7.025626 13.515343 5.787987 8 Au 7.690555 8.119816 6.972357 9 Au 5.413772 9.392016 8.110615 10 Au 8.519302 5.652286 5.807329 11 Au 12.297196 11.901519 7.061610 12 Au 14.223818 10.754232 8.700897 13 Au 11.626015 14.016145 5.421856 14 Au 14.530770 10.899440 5.885908 15 Au 7.240085 11.063579 6.975099 16 S 3.787942 7.902765 9.084562 17 S 16.559035 9.993078 4.940758 18 Au 12.810036 8.960454 7.039660 19 Au 10.925613 11.290647 9.445609 20 S 11.675708 12.412213 11.442241 21 Au 11.527832 10.686093 4.617450 22 S 12.795979 11.242349 2.626410 23 Au 12.859622 6.408417 8.195841 24 S 11.301979 15.431753 3.489435 25 S 11.233277 16.394313 9.307597 26 Au 10.483774 7.087243 7.019430 27 S 14.850591 5.567841 9.286041 28 Au 12.666358 6.644077 5.378676 29 S 14.093319 6.319120 3.462642 30 S 15.546876 10.014119 10.571923 31 Au 8.494390 5.964560 8.613641 32 S 7.257522 5.128497 10.516032 33 S 6.733119 4.336026 4.875017 34 S 6.831887 15.706262 4.800562 35 Au 10.640957 8.525267 9.438958 36 S 11.247917 7.246111 11.398609 37 Au 9.895001 8.426548 4.579366 38 S 9.671718 7.022475 2.635560 39 Au 7.187670 13.308531 8.598170 40 Au 5.777616 9.400948 5.305955 41 S 4.797207 8.318359 3.385867 42 S 7.007377 14.799135 10.495214 43 Au 5.528833 6.535214 9.822350 44 Au 5.772668 6.322303 4.108201 45 Au 9.129441 15.586850 9.915612 46 Au 9.058736 15.555603 4.121580 47 Au 15.174201 7.790135 9.956161 48 Au 15.316827 8.164369 4.197402 49 Au 10.610100 5.149134 3.716629 50 S 11.713641 3.316968 4.715428 51 Au 10.982772 3.360271 6.941910 52 Au 10.908923 5.240569 10.194605 53 S 10.445381 3.138767 9.214910 54 Au 13.929148 12.945003 3.805004 55 S 14.998246 14.790946 4.822867 56 Au 15.200382 14.211460 7.085933 57 Au 13.606468 13.211706 10.342579 58 S 15.647029 13.893178 9.367099 59 Au 5.584556 11.937704 3.666026 60 S 3.436002 11.894529 4.645140 61 Au 3.752345 12.349195 6.925157 62 Au 5.371763 11.533367 10.201836 63 S 3.776125 12.954380 9.189137 64 Au 10.013195 10.013119 7.013935 65 C 3.012307 8.170269 3.808988 66 C 7.293787 3.434738 3.377377 67 C 3.055357 8.640556 10.598510 68 C 6.735892 3.434887 10.016688 69 C 2.120541 12.495181 9.840320 70 C 2.502371 13.329572 3.979818 71 C 7.623420 10.330941 1.553192 72 C 7.875625 11.456038 12.403379 73 C 5.843728 16.102944 9.916545 74 C 12.169678 16.574630 10.878120 75 C 12.023058 17.051111 3.987453 76 C 5.816474 15.639425 3.272658 77 C 11.550047 12.147207 1.615435 78 C 16.713037 14.883867 4.176028 79 C 16.004208 15.577732 10.013525 80 C 12.260568 10.998145 12.462843 81 C 17.269601 10.395932 10.056465 82 C 14.459415 4.660870 10.834717 83 C 15.120914 4.848553 3.867260 84 C 17.017698 10.913941 3.418601 85 C 11.017891 7.658858 1.554027 86 C 11.009128 1.782300 3.995456 87 C 11.674949 1.945318 9.868380 88 C 9.733427 7.393281 12.433559 89 H 2.565977 7.418392 3.146392 90 H 2.556977 9.152987 3.634486 91 H 2.874407 7.882865 4.857181 92 H 6.409375 3.000210 2.893310 93 H 7.964006 2.634188 3.710290 94 H 7.822769 4.094170 2.681314 95 H 3.828018 9.013420 11.278518 96 H 2.453926 7.867186 11.093538 97 H 2.409569 9.467382 10.282598 98 H 7.641508 2.817562 9.963907 99 H 6.235618 3.446519 9.043373 100 H 6.059578 3.053062 10.791675 101 H 2.175961 12.519168 10.935405 102 H 1.813876 11.502586 9.497558 103 H 1.410399 13.252261 9.485510 104 H 1.461865 13.225546 4.314128 105 H 2.546363 13.271201 2.885274 106 H 2.915228 14.281442 4.328097 107 H 7.119374 9.501823 2.060892 108 H 8.659183 10.044678 1.332031 109 H 7.094180 10.580676 0.625415 110 H 8.318032 12.257657 11.802139 111 H 8.678283 10.902363 12.907988 112 H 7.184743 11.874895 13.144793 113 H 5.806910 16.885437 10.685500 114 H 4.858028 15.634877 9.799471 115 H 6.169584 16.525420 8.960540 116 H 11.815432 17.488842 11.371727 117 H 13.230250 16.678269 10.621185 118 H 12.028555 15.709400 11.534701 119 H 11.608950 17.390203 4.942541 120 H 11.794618 17.774584 3.194611 121 H 13.108129 16.914657 4.076629 122 H 4.784523 15.424334 3.573592 123 H 6.167888 14.861862 2.586267 124 H 5.866030 16.624101 2.789558 125 H 11.079968 11.409791 0.951451 126 H 12.052154 12.918034 1.019671 127 H 10.785505 12.608508 2.248498 128 H 16.655046 14.886536 3.080736 129 H 17.320559 14.040817 4.519190 130 H 17.147959 15.827139 4.529610 131 H 15.274280 16.307604 9.648202 132 H 17.012808 15.853791 9.681570 133 H 15.973506 15.524658 11.108840 134 H 11.387500 10.368538 12.674025 135 H 12.674362 11.395662 13.398666 136 H 13.016281 10.403411 11.939914 137 H 17.357759 11.488814 10.008565 138 H 17.497664 9.958794 9.078659 139 H 17.947763 9.995264 10.820510 140 H 14.255561 3.618637 10.562911 141 H 13.589180 5.089597 11.342444 142 H 15.340682 4.703853 11.487498 143 H 15.444395 4.866502 4.913383 144 H 15.991774 4.850133 3.199914 145 H 14.501227 3.961332 3.687679 146 H 17.323865 11.923072 3.718754 147 H 16.176192 10.978884 2.720408 148 H 17.861039 10.392027 2.947561 149 H 11.994851 7.593361 2.043887 150 H 10.793334 8.709867 1.332345 151 H 11.019715 7.070730 0.627782 152 H 9.915998 1.791940 4.017986 153 H 11.386841 0.933838 4.579780 154 H 11.364515 1.709610 2.960120 155 H 12.698140 2.313389 9.750879 156 H 11.548599 1.001149 9.324084 157 H 11.448600 1.795391 10.931897 158 H 9.796531 8.350336 12.968572 159 H 9.713988 6.565634 13.152376 160 H 8.826244 7.377730 11.820863 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001344 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.025031 Norm of Displacement of Cartesian Coordinates: 0.086324 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 28 -18978.9919468 -0.0012731 0.002978 0.015494 Step 28 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.127312E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.297809E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.154942E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.611534Ha -20.4291236Ha 1.45E-02 13.1m 1 Ef -18978.604696Ha -20.4222863Ha 1.13E-02 13.1m 2 Ef -18978.612317Ha -20.4299074Ha 2.41E-03 13.1m 3 Ef -18978.611688Ha -20.4292775Ha 1.19E-03 13.2m 4 Ef -18978.611587Ha -20.4291768Ha 8.07E-04 13.2m 5 Ef -18978.611552Ha -20.4291424Ha 5.54E-04 13.2m 6 Ef -18978.611553Ha -20.4291431Ha 8.85E-05 13.2m 7 Ef -18978.611573Ha -20.4291631Ha 3.74E-05 13.2m 8 Ef -18978.611577Ha -20.4291673Ha 1.76E-05 13.3m 9 Ef -18978.611579Ha -20.4291687Ha 1.05E-05 13.3m 10 Ef -18978.611580Ha -20.4291701Ha 4.78E-06 13.3m 11 Ef -18978.611581Ha -20.4291710Ha 2.08E-06 13.3m 12 Ef -18978.611582Ha -20.4291715Ha 9.02E-07 13.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16819Ha -4.577eV Energy of Lowest Unoccupied Molecular Orbital: -0.11237Ha -3.058eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.825816 19.179315 17.758979 0.001178 0.007073 0.001980 df S 13.172514 19.349312 21.468293 0.000465 -0.001571 -0.000209 df Au 16.540395 20.727865 8.677474 -0.003205 -0.005735 -0.002245 df S 14.536692 22.363116 4.929727 0.001199 0.000026 0.001419 df Au 18.002028 24.509689 13.266181 -0.000756 0.005688 -0.000228 df Au 22.142267 27.005921 15.592232 0.000282 -0.001225 0.000613 df Au 13.275084 25.540740 10.936770 0.000226 -0.001809 -0.000003 df Au 14.532144 15.345327 13.175831 -0.004387 -0.003786 0.000348 df Au 10.229863 17.748424 15.326809 0.001650 0.002191 0.000343 df Au 16.098361 10.682522 10.974564 0.001908 0.001773 -0.000433 df Au 23.236649 22.491819 13.344494 -0.002702 -0.002470 -0.000222 df Au 26.877174 20.324491 16.442561 0.005615 0.003479 0.000682 df Au 21.967738 26.486956 10.245241 0.005723 0.002709 -0.000201 df Au 27.458222 20.598599 11.123167 -0.003169 0.001628 -0.000487 df Au 13.680780 20.907876 13.180554 0.003288 -0.001889 0.000446 df S 7.157789 14.933581 17.166815 0.001876 -0.001691 0.000830 df S 31.291657 18.886336 9.337730 -0.000944 -0.002186 -0.000510 df Au 24.206395 16.934284 13.303580 0.006180 -0.002297 0.001193 df Au 20.643613 21.339625 17.849005 0.005194 -0.004513 0.001549 df S 22.060533 23.455686 21.624244 -0.001170 0.000138 -0.000537 df Au 21.785651 20.191282 8.725820 -0.003564 0.006044 -0.001725 df S 24.176810 21.243157 4.960263 -0.000049 -0.001039 0.000207 df Au 24.300665 12.112112 15.489081 -0.001564 0.003458 -0.000944 df S 21.355683 29.161735 6.593287 -0.001360 -0.000841 -0.000826 df S 21.235594 30.981145 17.594668 -0.002097 -0.000952 0.000437 df Au 19.810771 13.394151 13.265419 -0.000810 0.002880 0.000505 df S 28.062791 10.523493 17.549907 -0.000254 0.000223 0.000327 df Au 23.936272 12.556364 10.165832 0.000979 -0.006163 -0.000568 df S 26.634032 11.941315 6.546122 -0.000286 0.000954 -0.000025 df S 29.378080 18.926186 19.977724 -0.000034 -0.000491 -0.000016 df Au 16.050017 11.273631 16.277679 0.001199 -0.006589 0.000138 df S 13.713656 9.688344 19.870755 -0.000545 0.001388 0.000428 df S 12.722761 8.194906 9.213634 -0.000822 0.001526 -0.000491 df S 12.908547 29.680820 9.070964 0.002448 -0.000169 -0.001075 df Au 20.109634 16.113021 17.837381 -0.006454 -0.002361 0.001182 df S 21.256595 13.698001 21.542171 0.001518 0.000632 0.000190 df Au 18.694904 15.924247 8.654146 0.005491 0.000713 -0.002853 df S 18.276939 13.274864 4.977233 -0.000192 0.000204 0.001441 df Au 13.582322 25.150909 16.247467 -0.006541 0.001493 -0.000475 df Au 10.917194 17.765991 10.026687 -0.006326 0.002645 -0.000652 df S 9.063506 15.719786 6.399125 0.001258 -0.000089 -0.000062 df S 13.242924 27.971966 19.829139 0.001283 -0.000413 0.001042 df Au 10.447353 12.348766 18.561275 0.000323 -0.000320 -0.000262 df Au 10.907342 11.948022 7.764358 -0.000312 -0.000027 -0.000165 df Au 17.257753 29.455965 18.740634 -0.000330 0.000354 -0.000417 df Au 17.115223 29.393850 7.784262 0.000624 0.000390 0.000687 df Au 28.677447 14.723743 18.811654 -0.000254 -0.000108 0.000743 df Au 28.945482 15.429217 7.933938 -0.000138 0.000021 -0.000014 df Au 20.048936 9.734268 7.020699 -0.000621 -0.001034 -0.001232 df S 22.130344 6.270491 8.910254 0.001137 0.001390 0.000732 df Au 20.751553 6.355097 13.118569 -0.001261 -0.001348 -0.000308 df Au 20.615410 9.907251 19.267962 -0.000771 0.000824 -0.000585 df S 19.740592 5.935840 17.415076 0.000925 0.000485 0.000825 df Au 26.317740 24.459998 7.189048 -0.000313 0.000247 -0.000603 df S 28.337310 27.948057 9.113384 0.000281 -0.000101 0.000687 df Au 28.720569 26.853949 13.390197 -0.000219 -0.000377 0.000029 df Au 25.708118 24.966138 19.544382 0.000181 0.000900 0.001256 df S 29.564691 26.251868 17.701039 -0.000323 -0.000732 -0.001255 df Au 10.557740 22.557141 6.926055 -0.001055 0.000886 -0.002408 df S 6.498283 22.473811 8.777529 0.000460 -0.000232 0.001667 df Au 7.093616 23.333899 13.086415 0.000108 -0.000784 0.000277 df Au 10.152216 21.794505 19.281121 0.000189 0.000045 0.000235 df S 7.136707 24.477856 17.364900 0.000566 0.000380 -0.000708 df Au 18.921155 18.922991 13.254381 -0.000260 0.000271 0.000284 df C 5.691252 15.443296 7.201473 -0.000191 -0.000333 -0.000004 df C 13.782030 6.494305 6.381809 0.000107 -0.000334 0.000339 df C 5.777451 16.326102 20.030690 -0.000405 0.000216 -0.000315 df C 12.734455 6.487417 18.922487 -0.000546 -0.000286 -0.000394 df C 4.009106 23.606724 18.594492 -0.000644 0.000562 0.000234 df C 4.738104 25.189706 7.523850 0.000543 0.000146 -0.000335 df C 14.410317 19.521091 2.931338 0.000120 0.000013 0.000020 df C 14.886254 21.648352 23.438902 -0.000520 0.000285 -0.000300 df C 11.041457 30.431737 18.731365 0.000143 0.000260 0.000065 df C 23.002848 31.309381 20.565581 0.000367 0.000339 -0.000366 df C 22.721871 32.220351 7.533777 -0.000036 0.000201 0.000103 df C 10.993163 29.551002 6.181361 -0.000504 0.000334 0.000464 df C 21.821007 22.951369 3.049676 0.000250 -0.000112 -0.000030 df C 31.579349 28.117635 7.894758 -0.000020 0.000826 -0.000036 df C 30.237213 29.435535 18.921758 0.000510 0.000491 0.000244 df C 23.163301 20.782744 23.553172 0.000389 -0.000469 -0.000356 df C 32.632763 19.650078 19.001854 -0.000431 -0.000454 -0.000408 df C 27.324952 8.809524 20.476966 -0.000228 -0.000326 -0.000185 df C 28.573650 9.161837 7.313094 0.000099 -0.000034 -0.000142 df C 32.156666 20.625007 6.459550 0.000147 0.000029 0.000348 df C 20.821448 14.480866 2.936303 0.000239 0.000129 0.000153 df C 20.797171 3.370105 7.551956 0.000044 0.000311 -0.000005 df C 22.067415 3.681886 18.646168 -0.000538 -0.000144 -0.000638 df C 18.395598 13.976734 23.499226 0.000095 0.000021 -0.000343 df H 4.845069 14.023017 5.950402 0.000066 -0.000087 0.000087 df H 4.832744 17.301548 6.872154 -0.000087 -0.000070 -0.000090 df H 5.433277 14.900445 9.182798 -0.000106 0.000240 0.000071 df H 12.110899 5.673894 5.466331 -0.000068 -0.000085 0.000023 df H 15.048199 4.980740 7.009709 0.000220 0.000138 0.000005 df H 14.781919 7.741523 5.067548 -0.000239 0.000027 -0.000089 df H 7.238995 17.029626 21.314748 0.000023 -0.000175 -0.000001 df H 4.641719 14.864081 20.966310 -0.000049 0.000068 -0.000037 df H 4.556736 17.889543 19.436710 0.000110 -0.000102 -0.000025 df H 14.447981 5.323986 18.825041 0.000110 -0.000116 -0.000224 df H 11.792365 6.508541 17.081184 -0.000072 0.000188 0.000314 df H 11.454173 5.762505 20.383354 0.000478 -0.000105 0.000292 df H 4.112002 23.653969 20.663891 0.000373 -0.000093 0.000047 df H 3.432905 21.729724 17.947418 -0.000022 0.000334 0.000012 df H 2.664719 25.034917 17.922649 0.000470 0.000222 0.000162 df H 2.771886 24.998059 8.156846 -0.000267 -0.000622 -0.000382 df H 4.819950 25.082662 5.455276 0.000075 -0.000450 -0.000135 df H 5.524476 26.984988 8.183839 -0.000464 -0.000018 0.000241 df H 13.459273 17.954209 3.892134 -0.000126 -0.000136 -0.000162 df H 16.367602 18.981363 2.511711 0.000110 -0.000370 0.000361 df H 13.408730 19.993177 1.178801 0.000264 -0.000365 -0.000011 df H 15.718941 23.161959 22.298848 0.000721 0.000006 0.000063 df H 16.404336 20.603248 24.391459 0.000251 -0.000054 -0.000006 df H 13.582320 22.440827 24.840902 0.000117 0.000137 -0.000000 df H 10.970769 31.912819 20.181975 -0.000154 -0.000152 0.000084 df H 9.179993 29.543983 18.513037 -0.000030 0.000103 -0.000365 df H 11.654730 31.228498 16.923099 0.000093 -0.000019 0.000151 df H 22.336291 33.035546 21.503251 0.000088 -0.000039 -0.000142 df H 25.008209 31.502371 20.084067 0.000120 -0.000148 -0.000248 df H 22.731546 29.671328 21.800897 -0.000192 -0.000185 0.000230 df H 21.942551 32.862511 9.339501 -0.000228 0.000063 -0.000108 df H 22.290451 33.588608 6.036379 0.000200 -0.000139 -0.000152 df H 24.772190 31.958784 7.699540 0.000015 0.000132 0.000356 df H 9.042168 29.145282 6.747500 0.000121 -0.000238 0.000132 df H 11.659004 28.080092 4.887081 0.000187 0.000034 -0.000182 df H 11.087645 31.410535 5.266166 -0.000090 0.000055 0.000088 df H 20.932539 21.555352 1.797739 -0.000033 0.000166 -0.000267 df H 22.769933 24.405857 1.920975 -0.000425 0.000430 0.000468 df H 20.376745 23.825034 4.245614 -0.000250 -0.000371 -0.000035 df H 31.473767 28.123413 5.824806 -0.000365 -0.000264 -0.000044 df H 32.723185 26.522356 8.545576 -0.000069 0.000239 -0.000064 df H 32.403570 29.898722 8.564084 -0.000362 0.000185 -0.000158 df H 28.856576 30.813397 18.231580 0.000024 -0.000002 -0.000047 df H 32.142511 29.958665 18.293165 0.000114 -0.000348 0.000310 df H 30.180397 29.336703 20.991651 -0.000198 -0.000314 0.000164 df H 21.512306 19.594812 23.953196 -0.000024 -0.000272 -0.000221 df H 23.947276 21.533071 25.321076 -0.000336 -0.000176 0.000168 df H 24.589636 19.657074 22.564133 0.000100 0.000102 0.000128 df H 32.798804 21.715396 18.912559 -0.000037 0.000034 -0.000025 df H 33.061672 18.825646 17.152672 0.000128 -0.000128 0.000239 df H 33.915882 18.891356 20.443479 -0.000018 0.000409 0.000148 df H 26.939325 6.839721 19.963366 0.000063 0.000233 0.000065 df H 25.680642 9.619098 21.437451 0.000199 0.000078 0.000011 df H 28.990996 8.890372 21.709640 -0.000069 0.000054 -0.000013 df H 29.183779 9.196846 9.290202 -0.000021 -0.000078 0.000053 df H 30.219651 9.162161 6.052515 0.000138 0.000145 0.000140 df H 27.400376 7.486894 6.974165 0.000091 -0.000163 -0.000161 df H 32.735880 22.532320 7.025011 -0.000238 0.000178 0.000063 df H 30.565453 20.747139 5.141227 0.000016 -0.000204 -0.000158 df H 33.749878 19.637956 5.569090 0.000077 0.000113 0.000064 df H 22.666859 14.359359 3.864145 -0.000014 -0.000219 -0.000178 df H 20.394953 16.466399 2.517599 0.000226 0.000221 0.000196 df H 20.828486 13.370073 1.185707 -0.000093 0.000304 -0.000096 df H 18.731505 3.389274 7.596569 0.000160 0.000120 -0.000323 df H 21.511393 1.766803 8.655904 -0.000041 0.000013 0.000197 df H 21.467069 3.232255 5.594827 0.000395 -0.000092 0.000076 df H 23.999255 4.379926 18.417963 -0.000026 0.000057 0.000857 df H 21.827474 1.897346 17.618400 0.000041 0.000094 -0.000229 df H 21.644387 3.398048 20.656845 -0.000412 -0.000090 0.000148 df H 18.515842 15.786345 24.507786 -0.000026 0.000055 0.000271 df H 18.359981 12.414117 24.859205 -0.000306 -0.000024 -0.000172 df H 16.680926 13.946214 22.342113 -0.000087 0.000147 -0.000020 df binding energy -20.8098056Ha -566.26386eV -13058.611kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.8922520Ha Electrostatic = -2.1726498Ha Exchange-correlation = 7.3298080Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3806341Ha ===================== Total DFT-D energy = -18978.9922156Ha Total Energy Binding E Time Iter Ef -18978.992216Ha -20.8098056Ha 13.4m 14 Df binding energy extrapolated to T=0K -20.8098056 Ha -566.26386 eV Evaluating last optimization step: Predicted energy change = -0.001344 Ha Actual energy change = -0.000269 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.374661 10.149257 9.397647 2 S 6.970594 10.239215 11.360531 3 Au 8.752800 10.968714 4.591921 4 S 7.692486 11.834052 2.608699 5 Au 9.526263 12.969969 7.020161 6 Au 11.717183 14.290918 8.251054 7 Au 7.024872 13.515577 5.787490 8 Au 7.690079 8.120398 6.972350 9 Au 5.413410 9.392061 8.110598 10 Au 8.518886 5.652947 5.807489 11 Au 12.296305 11.902158 7.061602 12 Au 14.222788 10.755257 8.701029 13 Au 11.624826 14.016293 5.421548 14 Au 14.530265 10.900309 5.886127 15 Au 7.239557 11.063972 6.974849 16 S 3.787739 7.902511 9.084287 17 S 16.558832 9.994219 4.941314 18 Au 12.809472 8.961237 7.039951 19 Au 10.924130 11.292443 9.445287 20 S 11.673932 12.412214 11.443057 21 Au 11.528470 10.684766 4.617505 22 S 12.793817 11.241395 2.624858 23 Au 12.859358 6.409454 8.196468 24 S 11.300941 15.431725 3.489017 25 S 11.237392 16.394516 9.310698 26 Au 10.483409 7.087880 7.019758 27 S 14.850189 5.568793 9.287011 28 Au 12.666530 6.644542 5.379527 29 S 14.094123 6.319072 3.464059 30 S 15.546211 10.015307 10.571757 31 Au 8.493303 5.965748 8.613777 32 S 7.256954 5.126851 10.515151 33 S 6.732595 4.336557 4.875645 34 S 6.830909 15.706414 4.800147 35 Au 10.641560 8.526644 9.439135 36 S 11.248505 7.248670 11.399626 37 Au 9.892917 8.426749 4.579577 38 S 9.671740 7.024755 2.633838 39 Au 7.187455 13.309288 8.597789 40 Au 5.777130 9.401358 5.305894 41 S 4.796201 8.318552 3.386271 42 S 7.007854 14.802127 10.493128 43 Au 5.528501 6.534686 9.822203 44 Au 5.771917 6.322621 4.108722 45 Au 9.132409 15.587425 9.917117 46 Au 9.056986 15.554556 4.119254 47 Au 15.175451 7.791469 9.954699 48 Au 15.317289 8.164790 4.198459 49 Au 10.609440 5.151153 3.715194 50 S 11.710874 3.318201 4.715103 51 Au 10.981249 3.362972 6.942048 52 Au 10.909205 5.242691 10.196167 53 S 10.446271 3.141111 9.215661 54 Au 13.926748 12.943674 3.804280 55 S 14.995458 14.789475 4.822595 56 Au 15.198271 14.210498 7.085787 57 Au 13.604150 13.211511 10.342441 58 S 15.644961 13.891890 9.366987 59 Au 5.586915 11.936725 3.665111 60 S 3.438743 11.892628 4.644868 61 Au 3.753780 12.347768 6.925033 62 Au 5.372321 11.533156 10.203130 63 S 3.776583 12.953124 9.189109 64 Au 10.012644 10.013616 7.013916 65 C 3.011681 8.172240 3.810855 66 C 7.293136 3.436638 3.377108 67 C 3.057295 8.639401 10.599785 68 C 6.738783 3.432993 10.013349 69 C 2.121528 12.492140 9.839781 70 C 2.507296 13.329818 3.981450 71 C 7.625611 10.330116 1.551197 72 C 7.877466 11.455815 12.403333 73 C 5.842887 16.103781 9.912211 74 C 12.172583 16.568211 10.882837 75 C 12.023897 17.050276 3.986703 76 C 5.817331 15.637717 3.271036 77 C 11.547179 12.145342 1.613819 78 C 16.711072 14.879211 4.177726 79 C 16.000844 15.576614 10.012963 80 C 12.257491 10.997755 12.463802 81 C 17.268515 10.398374 10.055348 82 C 14.459742 4.661799 10.835944 83 C 15.120524 4.848235 3.869923 84 C 17.016575 10.914284 3.418247 85 C 11.018236 7.662944 1.553824 86 C 11.005389 1.783383 3.996323 87 C 11.677573 1.948370 9.867127 88 C 9.734531 7.396169 12.435255 89 H 2.563900 7.420661 3.148817 90 H 2.557378 9.155585 3.636587 91 H 2.875166 7.884976 4.859328 92 H 6.408812 3.002495 2.892658 93 H 7.963164 2.635694 3.709378 94 H 7.822255 4.096637 2.681631 95 H 3.830711 9.011690 11.279279 96 H 2.456292 7.865733 11.094893 97 H 2.411321 9.466739 10.285464 98 H 7.645542 2.817332 9.961782 99 H 6.240251 3.444172 9.038973 100 H 6.061287 3.049386 10.786406 101 H 2.175978 12.517141 10.934860 102 H 1.816615 11.498875 9.497365 103 H 1.410108 13.247908 9.484258 104 H 1.466819 13.228403 4.316417 105 H 2.550608 13.273173 2.886808 106 H 2.923427 14.279841 4.330701 107 H 7.122340 9.500958 2.059628 108 H 8.661362 10.044505 1.329140 109 H 7.095594 10.579934 0.623794 110 H 8.318105 12.256781 11.800042 111 H 8.680801 10.902769 12.907404 112 H 7.187454 11.875174 13.145239 113 H 5.805481 16.887537 10.679841 114 H 4.857843 15.634003 9.796677 115 H 6.167417 16.525410 8.955318 116 H 11.819856 17.481658 11.379030 117 H 13.233774 16.670337 10.628031 118 H 12.029016 15.701391 11.536538 119 H 11.611498 17.390092 4.942251 120 H 11.795599 17.774326 3.194314 121 H 13.108879 16.911860 4.074421 122 H 4.784909 15.423019 3.570623 123 H 6.169679 14.859345 2.586132 124 H 5.867329 16.621739 2.786735 125 H 11.077023 11.406601 0.951323 126 H 12.049329 12.915023 1.016536 127 H 10.782909 12.607665 2.246682 128 H 16.655200 14.882269 3.082355 129 H 17.316364 14.035026 4.522124 130 H 17.147231 15.821722 4.531918 131 H 15.270243 16.305748 9.647737 132 H 17.009084 15.853443 9.680326 133 H 15.970778 15.524315 11.108304 134 H 11.383822 10.369128 12.675486 135 H 12.672353 11.394810 13.399337 136 H 13.012275 10.402076 11.940425 137 H 17.356379 11.491292 10.008095 138 H 17.495483 9.962103 9.076803 139 H 17.947512 9.996875 10.818223 140 H 14.255677 3.619425 10.564158 141 H 13.589611 5.090207 11.344211 142 H 15.341375 4.704582 11.488247 143 H 15.443391 4.866761 4.916163 144 H 15.991551 4.848407 3.202853 145 H 14.499654 3.961894 3.690569 146 H 17.323082 11.923591 3.717476 147 H 16.174541 10.978913 2.720620 148 H 17.859667 10.391959 2.947036 149 H 11.994785 7.598646 2.044817 150 H 10.792544 8.713643 1.332256 151 H 11.021960 7.075138 0.627449 152 H 9.912285 1.793527 4.019931 153 H 11.383339 0.934952 4.580507 154 H 11.359884 1.710435 2.960655 155 H 12.699859 2.317757 9.746366 156 H 11.550602 1.004032 9.323256 157 H 11.453716 1.798170 10.931131 158 H 9.798162 8.353774 12.968962 159 H 9.715683 6.569268 13.154925 160 H 8.827166 7.380019 11.822937 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002076 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2186 primitive internals Geometry optimization: predicted energy change is -0.000351 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.068641 Norm of Displacement of Cartesian Coordinates: 0.201765 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 29 -18978.9922156 -0.0002688 0.002977 0.038161 Step 29 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.268814E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.297727E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.381610E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.611727Ha -20.4293166Ha 1.45E-02 13.5m 1 Ef -18978.605098Ha -20.4226881Ha 1.13E-02 13.6m 2 Ef -18978.612732Ha -20.4303217Ha 2.41E-03 13.6m 3 Ef -18978.612106Ha -20.4296961Ha 1.19E-03 13.6m 4 Ef -18978.612002Ha -20.4295921Ha 8.01E-04 13.6m 5 Ef -18978.611967Ha -20.4295573Ha 5.42E-04 13.6m 6 Ef -18978.611969Ha -20.4295587Ha 8.84E-05 13.7m 7 Ef -18978.611988Ha -20.4295783Ha 3.76E-05 13.7m 8 Ef -18978.611993Ha -20.4295825Ha 1.78E-05 13.7m 9 Ef -18978.611994Ha -20.4295839Ha 1.05E-05 13.7m 10 Ef -18978.611995Ha -20.4295851Ha 5.57E-06 13.7m 11 Ef -18978.611996Ha -20.4295861Ha 2.25E-06 13.8m 12 Ef -18978.611997Ha -20.4295866Ha 9.72E-07 13.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16833Ha -4.580eV Energy of Lowest Unoccupied Molecular Orbital: -0.11243Ha -3.060eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.820238 19.172469 17.756470 0.000969 0.007034 0.001988 df S 13.177776 19.345507 21.474040 0.000529 -0.001474 -0.000225 df Au 16.543417 20.734817 8.676178 -0.003371 -0.005579 -0.002261 df S 14.546321 22.358559 4.919266 0.001160 -0.000136 0.001359 df Au 17.999153 24.508956 13.263697 -0.000779 0.005721 -0.000199 df Au 22.135490 27.006260 15.589943 0.000076 -0.001195 0.000480 df Au 13.272727 25.539243 10.932832 0.000201 -0.001800 -0.000049 df Au 14.530318 15.346033 13.175471 -0.004432 -0.003830 0.000393 df Au 10.228883 17.747041 15.326616 0.001647 0.002118 0.000319 df Au 16.095739 10.683292 10.974934 0.001843 0.001769 -0.000371 df Au 23.233294 22.491704 13.342682 -0.002685 -0.002464 -0.000097 df Au 26.873258 20.325510 16.440927 0.005637 0.003415 0.000614 df Au 21.963095 26.485150 10.242173 0.005754 0.002642 -0.000298 df Au 27.455821 20.598400 11.121602 -0.003127 0.001630 -0.000438 df Au 13.679365 20.907606 13.178607 0.003278 -0.001904 0.000415 df S 7.157110 14.931123 17.165456 0.001783 -0.001715 0.000589 df S 31.289762 18.886504 9.336404 -0.000901 -0.002198 -0.000371 df Au 24.203891 16.934246 13.303405 0.006196 -0.002301 0.001224 df Au 20.637274 21.346857 17.846068 0.005333 -0.004340 0.001478 df S 22.052849 23.455111 21.626788 -0.001066 -0.000011 -0.000514 df Au 21.790988 20.179320 8.724577 -0.003352 0.005949 -0.001794 df S 24.162630 21.252648 4.952887 -0.000128 -0.000997 0.000206 df Au 24.299714 12.113396 15.490406 -0.001534 0.003482 -0.001068 df S 21.352046 29.159374 6.589934 -0.001298 -0.000688 -0.000666 df S 21.251576 30.982031 17.602559 -0.001892 -0.001016 0.000237 df Au 19.809011 13.394221 13.266169 -0.000797 0.002841 0.000467 df S 28.061318 10.523708 17.552022 -0.000373 0.000324 0.000517 df Au 23.936425 12.554512 10.168487 0.000999 -0.006174 -0.000515 df S 26.635825 11.935860 6.550589 -0.000194 0.000808 0.000007 df S 29.377013 18.927223 19.973684 -0.000226 -0.000560 0.000094 df Au 16.044426 11.277311 16.278201 0.001013 -0.006501 0.000054 df S 13.710239 9.677490 19.865487 -0.000577 0.001192 0.000387 df S 12.718681 8.195112 9.217507 -0.000858 0.001519 -0.000378 df S 12.905132 29.679217 9.067353 0.002503 -0.000061 -0.000706 df Au 20.114123 16.117577 17.837240 -0.006388 -0.002388 0.001252 df S 21.259133 13.709871 21.547687 0.001517 0.000781 0.000246 df Au 18.684054 15.921642 8.654991 0.005483 0.000583 -0.002913 df S 18.276273 13.282516 4.968650 -0.000169 0.000298 0.001370 df Au 13.582715 25.152412 16.244702 -0.006487 0.001503 -0.000498 df Au 10.915529 17.765853 10.026131 -0.006377 0.002695 -0.000639 df S 9.058285 15.718348 6.401317 0.001145 -0.000159 0.000016 df S 13.246258 27.982411 19.818849 0.001079 -0.000248 0.000990 df Au 10.445151 12.342672 18.558447 0.000279 -0.000121 -0.000108 df Au 10.902311 11.947505 7.768603 -0.000232 -0.000093 -0.000231 df Au 17.268297 29.460430 18.741062 -0.000050 0.000225 -0.000229 df Au 17.109140 29.388072 7.774262 0.000299 0.000146 0.000350 df Au 28.683180 14.725347 18.803356 -0.000028 -0.000004 0.000484 df Au 28.946526 15.425672 7.935999 -0.000118 0.000121 -0.000095 df Au 20.046402 9.742305 7.015380 -0.000536 -0.000995 -0.001226 df S 22.120487 6.277078 8.911300 0.001104 0.001391 0.000701 df Au 20.745731 6.368077 13.121047 -0.001294 -0.001332 -0.000303 df Au 20.616464 9.916594 19.276832 -0.000735 0.000708 -0.000493 df S 19.744464 5.946394 17.420006 0.000994 0.000489 0.000714 df Au 26.309330 24.459945 7.190632 -0.000266 0.000242 -0.000507 df S 28.332518 27.943430 9.119127 0.000073 -0.000040 0.000648 df Au 28.714468 26.852743 13.397132 -0.000025 -0.000303 -0.000016 df Au 25.700899 24.967015 19.549245 0.000156 0.001064 0.001265 df S 29.557969 26.254428 17.709031 -0.000303 -0.000739 -0.001198 df Au 10.570140 22.554320 6.920625 -0.001023 0.001035 -0.002350 df S 6.512206 22.469201 8.774831 0.000572 -0.000363 0.001640 df Au 7.104250 23.327097 13.085026 -0.000024 -0.000662 0.000205 df Au 10.157317 21.790831 19.286658 0.000080 0.000049 0.000320 df S 7.141503 24.469540 17.364582 0.000512 0.000335 -0.000716 df Au 18.919376 18.922801 13.253297 -0.000238 0.000313 0.000286 df C 5.687782 15.449070 7.210829 -0.000163 -0.000257 -0.000030 df C 13.774159 6.500885 6.380210 0.000051 -0.000263 0.000314 df C 5.786771 16.318604 20.037048 -0.000258 0.000125 -0.000292 df C 12.742857 6.477998 18.902578 -0.000261 -0.000320 -0.000128 df C 4.016476 23.587438 18.590192 -0.000328 0.000421 0.000294 df C 4.761553 25.195264 7.530657 0.000396 -0.000018 -0.000270 df C 14.419506 19.514292 2.924409 0.000180 -0.000085 -0.000023 df C 14.896682 21.645287 23.439107 -0.000327 0.000243 -0.000119 df C 11.040580 30.435670 18.715977 0.000017 0.000211 0.000059 df C 23.008885 31.302314 20.580829 0.000292 0.000256 -0.000296 df C 22.725148 32.214728 7.528931 0.000064 0.000158 0.000165 df C 10.998490 29.543541 6.171598 -0.000291 0.000204 0.000357 df C 21.800526 22.965644 3.053817 0.000127 -0.000039 -0.000170 df C 31.580465 28.096104 7.914294 -0.000161 0.000659 -0.000007 df C 30.219377 29.442324 18.922031 0.000312 0.000282 0.000214 df C 23.151848 20.782409 23.557507 0.000233 -0.000389 -0.000153 df C 32.629781 19.656126 18.992440 -0.000392 -0.000346 -0.000252 df C 27.327715 8.809864 20.480365 -0.000122 -0.000227 -0.000128 df C 28.569484 9.154108 7.321828 0.000139 -0.000059 -0.000088 df C 32.148427 20.618359 6.451628 0.000084 0.000039 0.000293 df C 20.822639 14.496097 2.934879 0.000107 0.000194 0.000037 df C 20.785627 3.374480 7.559269 0.000046 0.000187 0.000052 df C 22.077538 3.695068 18.644460 -0.000417 -0.000130 -0.000383 df C 18.398261 13.992913 23.504462 0.000047 0.000056 -0.000187 df H 4.835078 14.030434 5.962268 0.000049 -0.000077 0.000097 df H 4.833102 17.309446 6.883291 -0.000055 -0.000035 -0.000115 df H 5.434670 14.906424 9.192846 -0.000022 0.000205 0.000079 df H 12.101830 5.683517 5.464534 -0.000026 -0.000107 0.000057 df H 15.039221 4.984448 7.003122 0.000165 0.000159 -0.000014 df H 14.774122 7.750447 5.068096 -0.000206 0.000048 -0.000124 df H 7.252415 17.018506 21.318501 0.000023 -0.000116 0.000034 df H 4.652939 14.854899 20.972614 -0.000068 0.000019 -0.000027 df H 4.565227 17.884829 19.451202 0.000089 -0.000020 -0.000022 df H 14.460113 5.320113 18.810264 0.000107 -0.000041 -0.000238 df H 11.809783 6.501247 17.056182 -0.000166 0.000132 0.000179 df H 11.455432 5.744905 20.353028 0.000401 -0.000073 0.000179 df H 4.114661 23.638793 20.659634 0.000309 -0.000028 0.000018 df H 3.449867 21.707071 17.944353 -0.000013 0.000313 -0.000041 df H 2.665665 25.008744 17.914806 0.000354 0.000308 0.000180 df H 2.796168 25.015714 8.168622 -0.000213 -0.000563 -0.000395 df H 4.838569 25.095368 5.461701 0.000128 -0.000322 -0.000086 df H 5.562637 26.982908 8.193040 -0.000355 -0.000128 0.000186 df H 13.472188 17.948260 3.890247 -0.000129 -0.000102 -0.000075 df H 16.376440 18.976639 2.500515 0.000133 -0.000350 0.000324 df H 13.413688 19.985096 1.173754 0.000264 -0.000260 -0.000079 df H 15.721637 23.157488 22.292229 0.000523 -0.000113 -0.000035 df H 16.418082 20.602788 24.388698 0.000204 -0.000046 0.000031 df H 13.596414 22.439051 24.843507 0.000171 0.000136 -0.000059 df H 10.969789 31.921298 20.161941 -0.000146 -0.000149 0.000081 df H 9.181033 29.542052 18.505576 0.000008 0.000016 -0.000301 df H 11.648718 31.228590 16.904019 0.000076 0.000073 0.000104 df H 22.342508 33.028408 21.519006 0.000150 -0.000002 -0.000077 df H 25.016801 31.492168 20.109952 0.000111 -0.000158 -0.000142 df H 22.729795 29.663431 21.812297 -0.000135 -0.000042 0.000142 df H 21.952983 32.857793 9.337377 -0.000216 0.000099 -0.000141 df H 22.292886 33.585663 6.034124 0.000187 -0.000089 -0.000149 df H 24.775002 31.946189 7.687561 -0.000008 0.000026 0.000285 df H 9.044699 29.140564 6.730226 0.000111 -0.000253 0.000088 df H 11.667764 28.069628 4.883021 0.000149 0.000083 -0.000131 df H 11.096767 31.400964 5.252480 -0.000128 0.000039 0.000096 df H 20.906987 21.570320 1.804696 0.000017 0.000114 -0.000277 df H 22.748352 24.418509 1.921896 -0.000373 0.000419 0.000412 df H 20.361593 23.840689 4.255777 -0.000339 -0.000271 0.000081 df H 31.487176 28.104932 5.843886 -0.000261 -0.000182 -0.000027 df H 32.711982 26.494521 8.571263 -0.000088 0.000221 -0.000009 df H 32.411534 29.872328 8.588725 -0.000327 0.000218 -0.000178 df H 28.833450 30.813203 18.229514 0.000123 -0.000032 0.000010 df H 32.121790 29.972401 18.290183 0.000109 -0.000316 0.000311 df H 30.165326 29.350668 20.992152 -0.000191 -0.000206 0.000106 df H 21.498924 19.598061 23.959852 -0.000027 -0.000269 -0.000251 df H 23.939762 21.532608 25.323571 -0.000315 -0.000188 0.000136 df H 24.575059 19.653070 22.567578 0.000150 0.000079 0.000090 df H 32.795015 21.721631 18.906815 -0.000044 0.000038 -0.000101 df H 33.052687 18.836284 17.139469 0.000114 -0.000178 0.000148 df H 33.916995 18.892531 20.427864 -0.000001 0.000351 0.000132 df H 26.941474 6.839703 19.966250 0.000003 0.000034 0.000008 df H 25.683946 9.618219 21.443272 0.000124 0.000058 0.000030 df H 28.995741 8.889932 21.710483 -0.000030 0.000013 -0.000013 df H 29.179150 9.190551 9.298881 -0.000077 -0.000064 0.000016 df H 30.214973 9.147942 6.060564 0.000126 0.000139 0.000104 df H 27.390742 7.482795 6.985213 0.000037 -0.000070 -0.000166 df H 32.730164 22.526697 7.010028 -0.000248 0.000108 0.000028 df H 30.553920 20.737934 5.137244 0.000035 -0.000178 -0.000136 df H 33.739046 19.628418 5.559709 0.000111 0.000130 0.000070 df H 22.665760 14.381393 3.868779 0.000066 -0.000242 -0.000107 df H 20.389916 16.479989 2.515257 0.000198 0.000202 0.000221 df H 20.838895 13.385066 1.184455 -0.000081 0.000286 -0.000120 df H 18.720147 3.393001 7.609068 0.000192 0.000129 -0.000305 df H 21.503431 1.772788 8.663048 -0.000046 0.000032 0.000176 df H 21.451054 3.235690 5.600619 0.000410 -0.000068 0.000063 df H 24.006514 4.395453 18.402398 -0.000169 0.000119 0.000708 df H 21.833394 1.909085 17.620254 0.000049 0.000104 -0.000204 df H 21.664749 3.412600 20.657229 -0.000456 -0.000197 0.000100 df H 18.518958 15.806032 24.506084 0.000033 0.000008 0.000166 df H 18.364156 12.434683 24.869553 -0.000283 -0.000041 -0.000160 df H 16.683815 13.958715 22.347010 -0.000078 0.000184 -0.000065 df binding energy -20.8104938Ha -566.28259eV -13059.043kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -30.9457784Ha Electrostatic = -2.1197002Ha Exchange-correlation = 7.3299697Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3809072Ha ===================== Total DFT-D energy = -18978.9929038Ha Total Energy Binding E Time Iter Ef -18978.992904Ha -20.8104938Ha 13.9m 14 Df binding energy extrapolated to T=0K -20.8104938 Ha -566.28259 eV Evaluating last optimization step: Predicted energy change = -0.000351 Ha Actual energy change = -0.000688 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.371709 10.145634 9.396319 2 S 6.973379 10.237201 11.363573 3 Au 8.754399 10.972392 4.591236 4 S 7.697581 11.831640 2.603163 5 Au 9.524742 12.969581 7.018846 6 Au 11.713597 14.291097 8.249843 7 Au 7.023625 13.514786 5.785406 8 Au 7.689113 8.120771 6.972159 9 Au 5.412892 9.391330 8.110496 10 Au 8.517498 5.653354 5.807685 11 Au 12.294530 11.902097 7.060643 12 Au 14.220715 10.755797 8.700164 13 Au 11.622370 14.015338 5.419925 14 Au 14.528995 10.900204 5.885298 15 Au 7.238808 11.063829 6.973818 16 S 3.787379 7.901210 9.083568 17 S 16.557829 9.994307 4.940612 18 Au 12.808148 8.961217 7.039859 19 Au 10.920775 11.296270 9.443733 20 S 11.669865 12.411910 11.444403 21 Au 11.531294 10.678436 4.616847 22 S 12.786313 11.246417 2.620955 23 Au 12.858855 6.410133 8.197170 24 S 11.299016 15.430476 3.487243 25 S 11.245850 16.394985 9.314873 26 Au 10.482477 7.087916 7.020154 27 S 14.849410 5.568907 9.288130 28 Au 12.666611 6.643562 5.380931 29 S 14.095072 6.316185 3.466422 30 S 15.545646 10.015855 10.569619 31 Au 8.490345 5.967696 8.614053 32 S 7.255146 5.121107 10.512363 33 S 6.730436 4.336666 4.877694 34 S 6.829102 15.705565 4.798236 35 Au 10.643936 8.529054 9.439061 36 S 11.249849 7.254951 11.402545 37 Au 9.887176 8.425370 4.580024 38 S 9.671387 7.028805 2.629296 39 Au 7.187663 13.310083 8.596326 40 Au 5.776249 9.401284 5.305600 41 S 4.793438 8.317792 3.387431 42 S 7.009618 14.807654 10.487683 43 Au 5.527336 6.531461 9.820707 44 Au 5.769255 6.322347 4.110968 45 Au 9.137989 15.589788 9.917343 46 Au 9.053767 15.551498 4.113963 47 Au 15.178485 7.792318 9.950307 48 Au 15.317842 8.162914 4.199550 49 Au 10.608099 5.155406 3.712379 50 S 11.705658 3.321687 4.715657 51 Au 10.978168 3.369841 6.943359 52 Au 10.909763 5.247636 10.200860 53 S 10.448320 3.146696 9.218270 54 Au 13.922298 12.943645 3.805118 55 S 14.992923 14.787026 4.825634 56 Au 15.195042 14.209860 7.089457 57 Au 13.600330 13.211975 10.345015 58 S 15.641403 13.893245 9.371216 59 Au 5.593477 11.935232 3.662237 60 S 3.446111 11.890189 4.643441 61 Au 3.759407 12.344168 6.924297 62 Au 5.375020 11.531211 10.206060 63 S 3.779121 12.948723 9.188941 64 Au 10.011702 10.013515 7.013343 65 C 3.009844 8.175296 3.815806 66 C 7.288971 3.440120 3.376262 67 C 3.062227 8.635433 10.603149 68 C 6.743230 3.428009 10.002813 69 C 2.125427 12.481935 9.837506 70 C 2.519705 13.332759 3.985052 71 C 7.630474 10.326519 1.547531 72 C 7.882985 11.454192 12.403442 73 C 5.842423 16.105863 9.904069 74 C 12.175778 16.564471 10.890905 75 C 12.025631 17.047300 3.984139 76 C 5.820150 15.633769 3.265869 77 C 11.536342 12.152895 1.616011 78 C 16.711662 14.867818 4.188064 79 C 15.991406 15.580207 10.013107 80 C 12.251430 10.997577 12.466096 81 C 17.266937 10.401574 10.050366 82 C 14.461204 4.661979 10.837742 83 C 15.118320 4.844145 3.874545 84 C 17.012215 10.910766 3.414055 85 C 11.018866 7.671004 1.553071 86 C 10.999280 1.785698 4.000193 87 C 11.682930 1.955346 9.866223 88 C 9.735940 7.404731 12.438025 89 H 2.558613 7.424586 3.155096 90 H 2.557567 9.159764 3.642481 91 H 2.875903 7.888140 4.864644 92 H 6.404012 3.007588 2.891707 93 H 7.958413 2.637656 3.705892 94 H 7.818128 4.101360 2.681921 95 H 3.837813 9.005806 11.281265 96 H 2.462229 7.860874 11.098229 97 H 2.415814 9.464244 10.293133 98 H 7.651962 2.815282 9.953963 99 H 6.249468 3.440312 9.025743 100 H 6.061954 3.040073 10.770359 101 H 2.177385 12.509110 10.932607 102 H 1.825591 11.486887 9.495743 103 H 1.410609 13.234057 9.480107 104 H 1.479668 13.237746 4.322648 105 H 2.560461 13.279897 2.890208 106 H 2.943621 14.278740 4.335570 107 H 7.129175 9.497810 2.058630 108 H 8.666039 10.042005 1.323216 109 H 7.098218 10.575657 0.621124 110 H 8.319532 12.254415 11.796540 111 H 8.688075 10.902526 12.905943 112 H 7.194912 11.874235 13.146618 113 H 5.804962 16.892024 10.669239 114 H 4.858393 15.632980 9.792729 115 H 6.164236 16.525458 8.945222 116 H 11.823146 17.477881 11.387368 117 H 13.238321 16.664937 10.641728 118 H 12.028090 15.697212 11.542571 119 H 11.617018 17.387596 4.941127 120 H 11.796887 17.772768 3.193121 121 H 13.110366 16.905195 4.068082 122 H 4.786249 15.420522 3.561482 123 H 6.174315 14.853807 2.583983 124 H 5.872156 16.616675 2.779493 125 H 11.063501 11.414522 0.955004 126 H 12.037910 12.921718 1.017024 127 H 10.774891 12.615949 2.252060 128 H 16.662296 14.872490 3.092451 129 H 17.310435 14.020297 4.535717 130 H 17.151445 15.807755 4.544957 131 H 15.258005 16.305645 9.646643 132 H 16.998119 15.860712 9.678748 133 H 15.962803 15.531704 11.108568 134 H 11.376740 10.370847 12.679008 135 H 12.668377 11.394565 13.400657 136 H 13.004561 10.399957 11.942248 137 H 17.354375 11.494592 10.005055 138 H 17.490729 9.967732 9.069817 139 H 17.948101 9.997497 10.809960 140 H 14.256814 3.619415 10.565685 141 H 13.591359 5.089742 11.347291 142 H 15.343885 4.704349 11.488693 143 H 15.440941 4.863430 4.920756 144 H 15.989075 4.840882 3.207112 145 H 14.494556 3.959724 3.696415 146 H 17.320057 11.920615 3.709547 147 H 16.168438 10.974042 2.718513 148 H 17.853934 10.386911 2.942071 149 H 11.994204 7.610306 2.047269 150 H 10.789879 8.720835 1.331017 151 H 11.027468 7.083072 0.626787 152 H 9.906275 1.795499 4.026545 153 H 11.379126 0.938119 4.584288 154 H 11.351409 1.712253 2.963720 155 H 12.703700 2.325973 9.738130 156 H 11.553735 1.010244 9.324237 157 H 11.464491 1.805870 10.931335 158 H 9.799811 8.364192 12.968061 159 H 9.717893 6.580151 13.160400 160 H 8.828695 7.386634 11.825528 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002654 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.225784 Norm of Displacement of Cartesian Coordinates: 0.602068 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 30 -18978.9929038 -0.0006882 0.002939 0.107429 Step 30 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.688176E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.293933E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.107429E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.610753Ha -20.4283430Ha 1.45E-02 14.0m 1 Ef -18978.606144Ha -20.4237335Ha 1.13E-02 14.0m 2 Ef -18978.613809Ha -20.4313994Ha 2.42E-03 14.0m 3 Ef -18978.613198Ha -20.4307876Ha 1.21E-03 14.1m 4 Ef -18978.613080Ha -20.4306698Ha 7.61E-04 14.1m 5 Ef -18978.613045Ha -20.4306352Ha 4.68E-04 14.1m 6 Ef -18978.613053Ha -20.4306432Ha 8.88E-05 14.1m 7 Ef -18978.613071Ha -20.4306608Ha 3.91E-05 14.1m 8 Ef -18978.613075Ha -20.4306651Ha 1.87E-05 14.1m 9 Ef -18978.613077Ha -20.4306665Ha 1.07E-05 14.2m 10 Ef -18978.613077Ha -20.4306674Ha 6.38E-06 14.2m 11 Ef -18978.613078Ha -20.4306684Ha 2.55E-06 14.2m 12 Ef -18978.613079Ha -20.4306688Ha 1.15E-06 14.2m 13 Ef -18978.613079Ha -20.4306690Ha 6.84E-07 14.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16874Ha -4.592eV Energy of Lowest Unoccupied Molecular Orbital: -0.11266Ha -3.066eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.802626 19.148051 17.747587 0.000245 0.006897 0.001957 df S 13.197034 19.330807 21.492672 0.000651 -0.001377 -0.000225 df Au 16.553761 20.758885 8.673751 -0.004046 -0.005082 -0.002333 df S 14.577707 22.347879 4.888381 0.001220 -0.000430 0.001165 df Au 17.989573 24.505802 13.256555 -0.000832 0.005828 -0.000087 df Au 22.112276 27.007620 15.583464 -0.000549 -0.001151 -0.000002 df Au 13.264726 25.533652 10.920882 0.000151 -0.001811 -0.000147 df Au 14.525957 15.347832 13.174800 -0.004546 -0.003956 0.000548 df Au 10.227363 17.741354 15.327621 0.001659 0.001922 0.000272 df Au 16.089670 10.685809 10.975420 0.001705 0.001751 -0.000257 df Au 23.221953 22.491507 13.337287 -0.002664 -0.002442 0.000395 df Au 26.859774 20.329276 16.436177 0.005638 0.003270 0.000456 df Au 21.946912 26.480708 10.234643 0.005687 0.002437 -0.000447 df Au 27.447812 20.598690 11.116053 -0.003011 0.001678 -0.000427 df Au 13.675529 20.905695 13.172953 0.003298 -0.001966 0.000339 df S 7.157166 14.921671 17.163791 0.001575 -0.001730 -0.000038 df S 31.283306 18.888816 9.330592 -0.000789 -0.002164 0.000029 df Au 24.196049 16.934422 13.302969 0.006204 -0.002314 0.001328 df Au 20.616128 21.370661 17.835509 0.005838 -0.003752 0.001262 df S 22.026781 23.451982 21.634355 -0.000863 -0.000411 -0.000414 df Au 21.810401 20.136495 8.721064 -0.002604 0.005621 -0.002063 df S 24.129717 21.269807 4.934593 -0.000373 -0.000796 0.000116 df Au 24.297721 12.118107 15.495596 -0.001463 0.003518 -0.001386 df S 21.338893 29.155771 6.583687 -0.001179 -0.000255 -0.000275 df S 21.300343 30.984505 17.629111 -0.001238 -0.001135 -0.000074 df Au 19.804630 13.394385 13.268969 -0.000812 0.002749 0.000398 df S 28.057740 10.525996 17.559993 -0.000676 0.000595 0.001000 df Au 23.938221 12.548867 10.177249 0.001078 -0.006175 -0.000352 df S 26.642543 11.918363 6.565228 0.000032 0.000492 0.000075 df S 29.372650 18.931661 19.961669 -0.000776 -0.000827 0.000339 df Au 16.029338 11.289799 16.280708 0.000467 -0.006141 -0.000097 df S 13.703246 9.642849 19.849194 -0.000480 0.000593 0.000272 df S 12.708438 8.195305 9.228854 -0.000954 0.001547 -0.000109 df S 12.892406 29.675318 9.059204 0.002696 0.000157 0.000141 df Au 20.130752 16.131745 17.835448 -0.006157 -0.002565 0.001429 df S 21.267887 13.749086 21.565021 0.001590 0.001164 0.000350 df Au 18.647469 15.912337 8.659285 0.005521 0.000089 -0.003079 df S 18.272417 13.307023 4.942308 -0.000123 0.000548 0.001102 df Au 13.584118 25.155643 16.236773 -0.006314 0.001534 -0.000497 df Au 10.910990 17.764138 10.025023 -0.006435 0.002815 -0.000589 df S 9.041889 15.712770 6.408937 0.000912 -0.000367 0.000151 df S 13.256584 28.013547 19.786130 0.000485 0.000172 0.000784 df Au 10.440362 12.319452 18.547711 0.000127 0.000212 0.000191 df Au 10.886832 11.945887 7.784727 -0.000074 -0.000248 -0.000332 df Au 17.297380 29.477092 18.738001 0.000577 -0.000012 0.000164 df Au 17.091413 29.377409 7.755150 -0.000419 -0.000352 -0.000389 df Au 28.696090 14.730819 18.783395 0.000449 0.000145 -0.000082 df Au 28.951409 15.413938 7.942572 -0.000037 0.000346 -0.000334 df Au 20.033756 9.767119 6.999928 -0.000431 -0.000903 -0.001196 df S 22.087324 6.297906 8.913692 0.000996 0.001335 0.000672 df Au 20.728520 6.409151 13.128772 -0.001349 -0.001277 -0.000275 df Au 20.622814 9.949390 19.302077 -0.000616 0.000423 -0.000287 df S 19.758707 5.982221 17.435722 0.001055 0.000535 0.000467 df Au 26.290741 24.452979 7.195011 -0.000000 0.000068 -0.000204 df S 28.322522 27.925099 9.133885 -0.000346 0.000145 0.000489 df Au 28.693983 26.841347 13.415566 0.000361 -0.000148 -0.000079 df Au 25.677637 24.965841 19.564158 0.000121 0.001441 0.001317 df S 29.535576 26.258087 17.731411 -0.000244 -0.000687 -0.000981 df Au 10.608001 22.548103 6.902199 -0.000898 0.001303 -0.002156 df S 6.554182 22.462738 8.764781 0.000861 -0.000616 0.001536 df Au 7.144246 23.305848 13.079801 -0.000316 -0.000419 0.000065 df Au 10.176754 21.775255 19.302241 -0.000160 0.000035 0.000496 df S 7.160735 24.441307 17.363362 0.000348 0.000239 -0.000693 df Au 18.914187 18.921648 13.250100 -0.000157 0.000443 0.000326 df C 5.675891 15.460841 7.236514 -0.000020 -0.000072 -0.000063 df C 13.753821 6.521130 6.374985 -0.000026 -0.000030 0.000209 df C 5.816377 16.293626 20.058356 0.000064 -0.000062 -0.000166 df C 12.761842 6.451952 18.840058 0.000434 -0.000284 0.000391 df C 4.041954 23.525887 18.572804 0.000465 0.000009 0.000343 df C 4.827587 25.218014 7.552799 -0.000140 -0.000417 -0.000081 df C 14.446596 19.493444 2.909381 0.000256 -0.000291 -0.000128 df C 14.928873 21.636646 23.439306 0.000203 0.000068 0.000313 df C 11.044996 30.451162 18.664755 -0.000226 0.000033 0.000050 df C 23.025726 31.272952 20.630378 0.000254 0.000100 -0.000094 df C 22.727192 32.202897 7.520419 0.000249 0.000060 0.000226 df C 11.011737 29.532218 6.144647 0.000188 -0.000134 0.000113 df C 21.748196 22.992964 3.068932 -0.000292 0.000165 -0.000408 df C 31.585381 28.035284 7.965493 -0.000518 0.000167 -0.000009 df C 30.164268 29.459172 18.918823 -0.000110 -0.000301 0.000165 df C 23.116488 20.775630 23.562881 -0.000148 -0.000202 0.000270 df C 32.620563 19.675551 18.966683 -0.000189 0.000023 0.000104 df C 27.334301 8.818461 20.494492 0.000117 -0.000027 -0.000014 df C 28.560360 9.131100 7.349760 0.000176 -0.000048 -0.000018 df C 32.120815 20.598532 6.424595 -0.000108 0.000032 0.000128 df C 20.828937 14.542906 2.935961 -0.000148 0.000317 -0.000219 df C 20.745843 3.390188 7.579505 0.000062 -0.000090 0.000107 df C 22.111545 3.739086 18.638790 -0.000109 -0.000022 0.000193 df C 18.404172 14.042584 23.516954 -0.000071 0.000052 0.000157 df H 4.807346 14.047331 5.992860 -0.000004 -0.000061 0.000121 df H 4.830190 17.326428 6.915016 0.000006 0.000026 -0.000141 df H 5.433258 14.916761 9.219418 0.000102 0.000118 0.000058 df H 12.077943 5.714323 5.457132 0.000054 -0.000171 0.000129 df H 15.015004 4.995373 6.982796 0.000080 0.000163 -0.000055 df H 14.754957 7.778379 5.071083 -0.000153 0.000077 -0.000169 df H 7.294605 16.982612 21.331241 -0.000002 -0.000001 0.000089 df H 4.688588 14.825175 20.994084 -0.000097 -0.000045 -0.000016 df H 4.592101 17.867326 19.496723 0.000050 0.000135 -0.000003 df H 14.485724 5.304209 18.761758 0.000030 0.000181 -0.000278 df H 11.855832 6.487255 16.979478 -0.000331 0.000034 -0.000045 df H 11.452074 5.697289 20.259472 0.000147 -0.000025 -0.000044 df H 4.124246 23.589526 20.642497 0.000164 0.000139 -0.000024 df H 3.504860 21.635482 17.931274 -0.000013 0.000280 -0.000152 df H 2.673396 24.925719 17.884207 0.000100 0.000538 0.000240 df H 2.867306 25.071555 8.211607 -0.000055 -0.000368 -0.000357 df H 4.884697 25.136634 5.482650 0.000273 -0.000019 -0.000016 df H 5.670066 26.984908 8.218332 -0.000035 -0.000390 -0.000006 df H 13.511824 17.930845 3.892644 -0.000131 -0.000047 0.000084 df H 16.401761 18.961057 2.471704 0.000151 -0.000271 0.000268 df H 13.426138 19.955823 1.164763 0.000295 -0.000050 -0.000170 df H 15.730812 23.147906 22.276077 0.000100 -0.000274 -0.000205 df H 16.461422 20.603454 24.379427 0.000058 -0.000000 0.000056 df H 13.638106 22.431623 24.851369 0.000264 0.000174 -0.000197 df H 10.977027 31.952369 20.094733 -0.000159 -0.000138 0.000097 df H 9.188065 29.547314 18.476593 0.000086 -0.000156 -0.000144 df H 11.643210 31.227502 16.841790 0.000115 0.000241 0.000021 df H 22.359337 32.997869 21.571189 0.000244 0.000094 0.000003 df H 25.041058 31.452326 20.191389 0.000060 -0.000189 0.000045 df H 22.720479 29.629120 21.846895 -0.000064 0.000213 -0.000043 df H 21.975494 32.843800 9.338269 -0.000200 0.000131 -0.000170 df H 22.288011 33.582036 6.035125 0.000167 0.000002 -0.000141 df H 24.776475 31.920768 7.657204 -0.000094 -0.000210 0.000107 df H 9.049085 29.139431 6.679749 0.000037 -0.000286 -0.000067 df H 11.689329 28.051702 4.869126 0.000055 0.000219 -0.000037 df H 11.125044 31.385828 5.219197 -0.000229 0.000041 0.000111 df H 20.837720 21.598337 1.831464 0.000142 0.000012 -0.000259 df H 22.691503 24.439047 1.924300 -0.000249 0.000336 0.000292 df H 20.326254 23.873687 4.287484 -0.000428 -0.000104 0.000265 df H 31.522096 28.056065 5.894344 -0.000055 0.000025 0.000037 df H 32.685301 26.416830 8.634589 -0.000063 0.000222 0.000142 df H 32.433477 29.797483 8.657190 -0.000231 0.000310 -0.000190 df H 28.760258 30.807339 18.219874 0.000253 -0.000077 0.000046 df H 32.056861 30.010500 18.274538 0.000144 -0.000225 0.000295 df H 30.120462 29.387566 20.989668 -0.000180 -0.000001 0.000008 df H 21.458068 19.602377 23.974022 -0.000024 -0.000262 -0.000346 df H 23.920451 21.521572 25.323164 -0.000258 -0.000185 0.000065 df H 24.527052 19.635952 22.565429 0.000255 0.000016 -0.000005 df H 32.783808 21.741573 18.894583 -0.000039 0.000029 -0.000306 df H 33.027231 18.871344 17.102529 0.000067 -0.000276 -0.000031 df H 33.918366 18.896189 20.383969 0.000027 0.000185 0.000079 df H 26.946535 6.847010 19.982795 -0.000104 -0.000280 -0.000113 df H 25.691868 9.625883 21.461422 -0.000040 0.000004 0.000051 df H 29.007101 8.898796 21.718079 0.000039 -0.000087 -0.000041 df H 29.171148 9.173276 9.326022 -0.000190 -0.000062 -0.000054 df H 30.203298 9.105868 6.085428 0.000059 0.000089 0.000021 df H 27.368167 7.468033 7.022675 -0.000013 0.000117 -0.000143 df H 32.711066 22.510284 6.959890 -0.000240 0.000005 -0.000061 df H 30.515037 20.709373 5.123670 0.000052 -0.000131 -0.000076 df H 33.702155 19.598370 5.527621 0.000193 0.000157 0.000086 df H 22.662670 14.449698 3.891544 0.000183 -0.000213 0.000052 df H 20.378929 16.521560 2.511085 0.000146 0.000160 0.000297 df H 20.876760 13.430491 1.187034 -0.000063 0.000234 -0.000164 df H 18.680953 3.406132 7.647695 0.000239 0.000160 -0.000248 df H 21.476500 1.792717 8.680604 -0.000031 0.000087 0.000143 df H 21.394992 3.250044 5.615358 0.000440 -0.000017 0.000046 df H 24.033399 4.441164 18.353175 -0.000421 0.000179 0.000427 df H 21.850794 1.947179 17.629125 0.000061 0.000090 -0.000183 df H 21.732089 3.466250 20.658769 -0.000554 -0.000407 -0.000038 df H 18.520084 15.866386 24.498524 0.000117 -0.000045 -0.000033 df H 18.374951 12.498138 24.897725 -0.000217 -0.000011 -0.000145 df H 16.691754 13.993771 22.356787 -0.000064 0.000280 -0.000161 df binding energy -20.8124557Ha -566.33598eV -13060.274kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.1124776Ha Electrostatic = -1.9551577Ha Exchange-correlation = 7.3310440Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3817866Ha ===================== Total DFT-D energy = -18978.9948657Ha Total Energy Binding E Time Iter Ef -18978.994866Ha -20.8124557Ha 14.4m 15 Df binding energy extrapolated to T=0K -20.8124557 Ha -566.33598 eV Evaluating last optimization step: Predicted energy change = -0.002654 Ha Actual energy change = -0.001962 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.362389 10.132712 9.391619 2 S 6.983570 10.229423 11.373432 3 Au 8.759873 10.985129 4.589951 4 S 7.714191 11.825988 2.586820 5 Au 9.519672 12.967912 7.015067 6 Au 11.701313 14.291817 8.246414 7 Au 7.019390 13.511827 5.779082 8 Au 7.686805 8.121723 6.971804 9 Au 5.412087 9.388320 8.111028 10 Au 8.514287 5.654687 5.807942 11 Au 12.288528 11.901993 7.057789 12 Au 14.213580 10.757790 8.697650 13 Au 11.613806 14.012987 5.415940 14 Au 14.524756 10.900358 5.882362 15 Au 7.236778 11.062818 6.970827 16 S 3.787409 7.896208 9.082687 17 S 16.554413 9.995531 4.937537 18 Au 12.803998 8.961310 7.039628 19 Au 10.909585 11.308867 9.438145 20 S 11.656071 12.410254 11.448408 21 Au 11.541567 10.655774 4.614989 22 S 12.768896 11.255497 2.611274 23 Au 12.857800 6.412626 8.199916 24 S 11.292056 15.428570 3.483937 25 S 11.271656 16.396294 9.328924 26 Au 10.480159 7.088004 7.021636 27 S 14.847517 5.570117 9.292348 28 Au 12.667561 6.640575 5.385568 29 S 14.098627 6.306926 3.474169 30 S 15.543337 10.018204 10.563260 31 Au 8.482360 5.974304 8.615380 32 S 7.251445 5.102776 10.503741 33 S 6.725016 4.336768 4.883699 34 S 6.822367 15.703502 4.793924 35 Au 10.652735 8.536552 9.438112 36 S 11.254481 7.275703 11.411718 37 Au 9.867816 8.420446 4.582296 38 S 9.669347 7.041774 2.615357 39 Au 7.188406 13.311793 8.592130 40 Au 5.773847 9.400377 5.305014 41 S 4.784762 8.314840 3.391463 42 S 7.015082 14.824131 10.470369 43 Au 5.524802 6.519173 9.815026 44 Au 5.761063 6.321491 4.119500 45 Au 9.153379 15.598605 9.915723 46 Au 9.044386 15.545855 4.103848 47 Au 15.185317 7.795214 9.939745 48 Au 15.320426 8.156705 4.203028 49 Au 10.601407 5.168537 3.704202 50 S 11.688109 3.332708 4.716923 51 Au 10.969060 3.391577 6.947447 52 Au 10.913123 5.264990 10.214219 53 S 10.455857 3.165655 9.226587 54 Au 13.912461 12.939959 3.807436 55 S 14.987633 14.777326 4.833444 56 Au 15.184202 14.203829 7.099212 57 Au 13.588020 13.211354 10.352907 58 S 15.629554 13.895181 9.383058 59 Au 5.613512 11.931942 3.652487 60 S 3.468324 11.886769 4.638123 61 Au 3.780572 12.332924 6.921532 62 Au 5.385307 11.522969 10.214306 63 S 3.789298 12.933783 9.188295 64 Au 10.008957 10.012905 7.011651 65 C 3.003552 8.181525 3.829398 66 C 7.278209 3.450834 3.373497 67 C 3.077894 8.622216 10.614425 68 C 6.753276 3.414226 9.969729 69 C 2.138910 12.449363 9.828305 70 C 2.554649 13.344798 3.996769 71 C 7.644809 10.315486 1.539578 72 C 7.900019 11.449620 12.403547 73 C 5.844760 16.114061 9.876963 74 C 12.184689 16.548933 10.917126 75 C 12.026712 17.041039 3.979634 76 C 5.827160 15.627777 3.251607 77 C 11.508650 12.167353 1.624009 78 C 16.714264 14.835634 4.215157 79 C 15.962243 15.589122 10.011410 80 C 12.232719 10.993990 12.468939 81 C 17.262059 10.411853 10.036737 82 C 14.464689 4.666529 10.845218 83 C 15.113492 4.831970 3.889326 84 C 16.997603 10.900274 3.399749 85 C 11.022199 7.695775 1.553644 86 C 10.978227 1.794010 4.010901 87 C 11.700926 1.978639 9.863223 88 C 9.739068 7.431016 12.444636 89 H 2.543938 7.433527 3.171285 90 H 2.556026 9.168751 3.659269 91 H 2.875156 7.893610 4.878706 92 H 6.391372 3.023890 2.887790 93 H 7.945598 2.643438 3.695136 94 H 7.807987 4.116141 2.683501 95 H 3.860139 8.986811 11.288007 96 H 2.481094 7.845145 11.109591 97 H 2.430035 9.454982 10.317222 98 H 7.665515 2.806867 9.928295 99 H 6.273836 3.432907 8.985153 100 H 6.060176 3.014876 10.720851 101 H 2.182457 12.483040 10.923539 102 H 1.854692 11.449004 9.488822 103 H 1.414700 13.190122 9.463915 104 H 1.517313 13.267296 4.345396 105 H 2.584870 13.301734 2.901293 106 H 3.000470 14.279798 4.348954 107 H 7.150150 9.488595 2.059899 108 H 8.679438 10.033759 1.307969 109 H 7.104806 10.560167 0.616366 110 H 8.324387 12.249344 11.787993 111 H 8.711009 10.902878 12.901037 112 H 7.216975 11.870304 13.150778 113 H 5.808793 16.908465 10.633675 114 H 4.862114 15.635765 9.777392 115 H 6.161321 16.524883 8.912291 116 H 11.832052 17.461720 11.414981 117 H 13.251157 16.643854 10.684823 118 H 12.023160 15.679055 11.560879 119 H 11.628931 17.380191 4.941599 120 H 11.794307 17.770848 3.193651 121 H 13.111146 16.891743 4.052018 122 H 4.788570 15.419923 3.534771 123 H 6.185727 14.844322 2.576630 124 H 5.887120 16.608665 2.761880 125 H 11.026847 11.429348 0.969169 126 H 12.007826 12.932587 1.018296 127 H 10.756190 12.633411 2.268839 128 H 16.680775 14.846630 3.119153 129 H 17.296316 13.979184 4.569227 130 H 17.163057 15.768149 4.581187 131 H 15.219273 16.302542 9.641542 132 H 16.963760 15.880873 9.670469 133 H 15.939062 15.551230 11.107254 134 H 11.355120 10.373131 12.686506 135 H 12.658157 11.388725 13.400441 136 H 12.979157 10.390899 11.941111 137 H 17.348444 11.505145 9.998583 138 H 17.477258 9.986285 9.050269 139 H 17.948826 9.999433 10.786732 140 H 14.259492 3.623282 10.574440 141 H 13.595551 5.093798 11.356895 142 H 15.349897 4.709040 11.492713 143 H 15.436706 4.854289 4.935118 144 H 15.982897 4.818618 3.220270 145 H 14.482610 3.951913 3.716239 146 H 17.309951 11.911929 3.683015 147 H 16.147862 10.958928 2.711329 148 H 17.834412 10.371011 2.925091 149 H 11.992568 7.646451 2.059316 150 H 10.784065 8.742833 1.328809 151 H 11.047506 7.107110 0.628151 152 H 9.885535 1.802447 4.046986 153 H 11.364874 0.948665 4.593578 154 H 11.321742 1.719849 2.971519 155 H 12.717927 2.350163 9.712082 156 H 11.562942 1.030403 9.328931 157 H 11.500126 1.834260 10.932150 158 H 9.800406 8.396130 12.964061 159 H 9.723605 6.613730 13.175309 160 H 8.832896 7.405185 11.830702 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002374 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2129 primitive internals Geometry optimization: predicted energy change is -0.000334 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.067131 Norm of Displacement of Cartesian Coordinates: 0.246187 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 31 -18978.9948657 -0.0019619 0.004546 0.072499 Step 31 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.196190E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.454564E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.724989E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.613250Ha -20.4308401Ha 1.45E-02 14.5m 1 Ef -18978.606611Ha -20.4242008Ha 1.13E-02 14.5m 2 Ef -18978.614264Ha -20.4318540Ha 2.42E-03 14.5m 3 Ef -18978.613641Ha -20.4312307Ha 1.19E-03 14.5m 4 Ef -18978.613535Ha -20.4311254Ha 7.99E-04 14.5m 5 Ef -18978.613501Ha -20.4310905Ha 5.37E-04 14.5m 6 Ef -18978.613502Ha -20.4310923Ha 8.90E-05 14.6m 7 Ef -18978.613522Ha -20.4311116Ha 3.85E-05 14.6m 8 Ef -18978.613527Ha -20.4311166Ha 1.89E-05 14.6m 9 Ef -18978.613528Ha -20.4311181Ha 1.08E-05 14.6m 10 Ef -18978.613529Ha -20.4311189Ha 6.26E-06 14.6m 11 Ef -18978.613530Ha -20.4311196Ha 2.45E-06 14.7m 12 Ef -18978.613530Ha -20.4311199Ha 1.18E-06 14.7m 13 Ef -18978.613530Ha -20.4311201Ha 7.11E-07 14.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16883Ha -4.594eV Energy of Lowest Unoccupied Molecular Orbital: -0.11271Ha -3.067eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.800991 19.134464 17.748186 0.000134 0.006773 0.001834 df S 13.210453 19.368639 21.501526 0.000684 -0.001401 -0.000200 df Au 16.557208 20.764925 8.677131 -0.004197 -0.004945 -0.002297 df S 14.584363 22.355315 4.888987 0.001347 -0.000291 0.001042 df Au 17.987865 24.501644 13.260091 -0.000807 0.005847 -0.000074 df Au 22.107592 27.004474 15.587943 -0.000584 -0.001162 -0.000043 df Au 13.262564 25.529140 10.925031 0.000201 -0.001794 -0.000127 df Au 14.528225 15.343344 13.177038 -0.004579 -0.003977 0.000547 df Au 10.230841 17.734009 15.333258 0.001641 0.001885 0.000112 df Au 16.091942 10.682566 10.975720 0.001706 0.001759 -0.000286 df Au 23.220318 22.489041 13.338978 -0.002638 -0.002437 0.000457 df Au 26.858564 20.326792 16.436293 0.005567 0.003280 0.000432 df Au 21.942378 26.479644 10.239437 0.005501 0.002445 -0.000301 df Au 27.446961 20.597931 11.115635 -0.002999 0.001683 -0.000503 df Au 13.676344 20.900628 13.176283 0.003344 -0.001969 0.000391 df S 7.163133 14.912563 17.171831 0.001569 -0.001747 -0.000016 df S 31.282680 18.889951 9.328123 -0.000813 -0.002089 -0.000039 df Au 24.196288 16.932044 13.303145 0.006196 -0.002333 0.001338 df Au 20.609823 21.372977 17.836371 0.005907 -0.003543 0.001363 df S 22.016820 23.446614 21.640320 -0.001041 -0.000376 -0.000363 df Au 21.816379 20.123881 8.722879 -0.002429 0.005580 -0.002143 df S 24.136411 21.255079 4.935773 -0.000437 -0.000794 -0.000002 df Au 24.300803 12.116051 15.495897 -0.001431 0.003516 -0.001458 df S 21.333548 29.158671 6.592181 -0.001252 -0.000258 -0.000355 df S 21.305693 30.980572 17.641301 -0.001152 -0.001101 0.000059 df Au 19.806733 13.390869 13.269987 -0.000823 0.002753 0.000460 df S 28.061017 10.523424 17.559664 -0.000650 0.000599 0.000962 df Au 23.940977 12.546204 10.177981 0.001119 -0.006156 -0.000342 df S 26.645769 11.914651 6.566853 0.000013 0.000578 0.000015 df S 29.374592 18.928779 19.959499 -0.000751 -0.000895 0.000284 df Au 16.032021 11.287370 16.283280 0.000497 -0.006044 0.000025 df S 13.709942 9.629619 19.848948 -0.000306 0.000593 0.000266 df S 12.709737 8.190588 9.232488 -0.000936 0.001575 -0.000163 df S 12.887130 29.673927 9.069204 0.002701 0.000056 -0.000042 df Au 20.139272 16.128005 17.834547 -0.006057 -0.002835 0.001461 df S 21.265581 13.754441 21.572765 0.001637 0.001168 0.000292 df Au 18.639428 15.908276 8.662472 0.005580 -0.000120 -0.003085 df S 18.271081 13.311833 4.937915 -0.000152 0.000529 0.001073 df Au 13.585387 25.149766 16.241835 -0.006336 0.001428 -0.000231 df Au 10.911693 17.759018 10.028910 -0.006303 0.002589 -0.000466 df S 9.038744 15.707024 6.415205 0.000948 -0.000494 0.000016 df S 13.259031 28.009568 19.788359 0.000496 -0.000023 0.000724 df Au 10.445715 12.305239 18.548115 0.000090 0.000081 0.000122 df Au 10.884865 11.941360 7.792647 -0.000155 -0.000217 -0.000249 df Au 17.298254 29.476467 18.740495 0.000443 0.000112 0.000074 df Au 17.088329 29.381665 7.770237 -0.000224 -0.000193 -0.000189 df Au 28.696629 14.727604 18.784269 0.000331 0.000015 0.000057 df Au 28.953051 15.410730 7.945715 -0.000055 0.000248 -0.000254 df Au 20.029737 9.771452 6.996689 -0.000471 -0.000918 -0.001202 df S 22.079567 6.301299 8.912264 0.000970 0.001323 0.000741 df Au 20.725061 6.417134 13.128610 -0.001292 -0.001295 -0.000238 df Au 20.623050 9.955777 19.307398 -0.000696 0.000401 -0.000301 df S 19.761658 5.990170 17.437178 0.000899 0.000601 0.000509 df Au 26.294205 24.443080 7.192402 0.000103 -0.000039 -0.000240 df S 28.324173 27.916440 9.130614 -0.000194 0.000125 0.000493 df Au 28.684651 26.830303 13.413264 0.000202 -0.000183 0.000012 df Au 25.667576 24.959540 19.568067 0.000087 0.001419 0.001323 df S 29.523517 26.253392 17.731007 -0.000251 -0.000659 -0.000952 df Au 10.609613 22.561081 6.892531 -0.000908 0.001348 -0.002245 df S 6.551391 22.485667 8.745857 0.000828 -0.000481 0.001523 df Au 7.147521 23.311843 13.063534 -0.000331 -0.000583 0.000181 df Au 10.180060 21.789235 19.297248 -0.000068 0.000277 0.000472 df S 7.153551 24.437850 17.349683 0.000471 0.000339 -0.000654 df Au 18.914571 18.918010 13.251692 -0.000166 0.000514 0.000334 df C 5.673498 15.452759 7.246162 0.000013 -0.000127 -0.000057 df C 13.752143 6.516874 6.377029 0.000030 -0.000033 0.000164 df C 5.829106 16.281238 20.071325 -0.000051 -0.000055 -0.000161 df C 12.765208 6.440798 18.836272 0.000290 -0.000182 0.000201 df C 4.035380 23.498566 18.543190 0.000332 0.000148 0.000226 df C 4.829437 25.248714 7.543172 -0.000176 -0.000372 -0.000115 df C 14.445688 19.500514 2.911240 0.000208 -0.000240 -0.000095 df C 14.945206 21.697038 23.419031 0.000282 0.000013 0.000304 df C 11.051632 30.449992 18.665938 -0.000119 0.000041 0.000032 df C 23.024550 31.253643 20.647378 0.000325 0.000170 -0.000124 df C 22.718935 32.205756 7.533015 0.000118 0.000075 0.000111 df C 11.005615 29.539302 6.154568 0.000023 -0.000105 0.000095 df C 21.757521 22.976765 3.067413 -0.000291 0.000198 -0.000277 df C 31.586987 28.029548 7.961490 -0.000342 0.000160 -0.000024 df C 30.149158 29.457783 18.911458 -0.000028 -0.000261 0.000159 df C 23.109974 20.765216 23.559650 -0.000136 -0.000266 0.000094 df C 32.622689 19.672915 18.964444 -0.000119 0.000061 0.000032 df C 27.338016 8.821103 20.496970 0.000069 -0.000098 -0.000058 df C 28.563920 9.128061 7.353854 0.000125 0.000008 -0.000060 df C 32.118460 20.596130 6.419444 -0.000076 0.000048 0.000116 df C 20.833042 14.550775 2.940452 -0.000084 0.000285 -0.000165 df C 20.732127 3.396224 7.578867 0.000076 0.000006 0.000011 df C 22.121949 3.751013 18.632974 -0.000189 -0.000032 0.000091 df C 18.395619 14.051328 23.515681 -0.000047 0.000011 0.000071 df H 4.805137 14.039833 6.001699 0.000012 -0.000072 0.000118 df H 4.825770 17.317858 6.927489 -0.000008 -0.000007 -0.000081 df H 5.431615 14.906531 9.228544 0.000027 0.000139 0.000034 df H 12.074738 5.713067 5.459084 0.000005 -0.000172 0.000108 df H 15.011729 4.989053 6.983561 0.000159 0.000113 -0.000032 df H 14.754386 7.773892 5.074012 -0.000186 0.000053 -0.000126 df H 7.311059 16.967862 21.340973 -0.000000 -0.000037 0.000057 df H 4.703540 14.812087 21.008278 -0.000075 0.000006 -0.000015 df H 4.603703 17.855664 19.514839 0.000071 0.000066 0.000010 df H 14.487095 5.289669 18.759547 0.000031 0.000122 -0.000257 df H 11.861559 6.478340 16.975052 -0.000254 0.000031 0.000068 df H 11.453179 5.687157 20.254442 0.000136 -0.000064 0.000022 df H 4.107003 23.560652 20.613375 0.000172 0.000095 0.000003 df H 3.516401 21.604278 17.897992 -0.000068 0.000241 -0.000177 df H 2.659179 24.887036 17.847983 0.000167 0.000441 0.000271 df H 2.870364 25.105101 8.206422 -0.000081 -0.000318 -0.000319 df H 4.881254 25.170021 5.472668 0.000246 -0.000056 -0.000069 df H 5.675205 27.014027 8.209744 -0.000079 -0.000225 -0.000005 df H 13.509793 17.939252 3.895410 -0.000144 -0.000051 0.000008 df H 16.399044 18.964663 2.470469 0.000100 -0.000251 0.000292 df H 13.423094 19.963383 1.168179 0.000297 -0.000108 -0.000125 df H 15.742371 23.200009 22.241153 0.000186 -0.000032 -0.000169 df H 16.482192 20.675953 24.365048 0.000038 0.000049 0.000048 df H 13.656705 22.503348 24.827112 0.000215 0.000218 -0.000134 df H 10.988448 31.953273 20.093943 -0.000170 -0.000141 0.000113 df H 9.191949 29.551507 18.479765 0.000092 -0.000103 -0.000149 df H 11.651101 31.222129 16.841854 0.000140 0.000184 0.000085 df H 22.357514 32.975730 21.592650 0.000197 0.000082 -0.000073 df H 25.041024 31.431911 20.213390 0.000073 -0.000197 -0.000015 df H 22.713662 29.604989 21.856669 -0.000121 0.000062 0.000034 df H 21.969598 32.840809 9.354021 -0.000198 0.000091 -0.000101 df H 22.273928 33.587266 6.051967 0.000180 -0.000051 -0.000118 df H 24.769398 31.929170 7.665847 -0.000059 -0.000132 0.000142 df H 9.042324 29.150063 6.690083 -0.000031 -0.000291 -0.000029 df H 11.680389 28.059450 4.876438 0.000108 0.000180 -0.000072 df H 11.122927 31.394402 5.232559 -0.000221 0.000051 0.000125 df H 20.842702 21.580618 1.835077 0.000144 0.000029 -0.000196 df H 22.703483 24.416952 1.917676 -0.000227 0.000292 0.000318 df H 20.338276 23.863846 4.283609 -0.000302 -0.000207 0.000138 df H 31.520483 28.055117 5.890332 -0.000133 0.000011 -0.000023 df H 32.688081 26.410071 8.625625 -0.000075 0.000279 0.000096 df H 32.434687 29.790438 8.656904 -0.000246 0.000298 -0.000163 df H 28.740815 30.801835 18.212736 0.000197 -0.000041 -0.000017 df H 32.039205 30.011855 18.262042 0.000155 -0.000210 0.000276 df H 30.109613 29.388175 20.982589 -0.000194 -0.000076 0.000057 df H 21.452320 19.592349 23.974801 0.000009 -0.000264 -0.000337 df H 23.921095 21.506248 25.318838 -0.000244 -0.000169 0.000106 df H 24.515722 19.626000 22.555291 0.000214 0.000043 0.000035 df H 32.786765 21.738936 18.897384 -0.000029 -0.000008 -0.000280 df H 33.028703 18.872820 17.098581 0.000083 -0.000249 0.000032 df H 33.920211 18.889705 20.379750 0.000010 0.000193 0.000069 df H 26.950481 6.849206 19.989259 -0.000056 -0.000086 -0.000082 df H 25.695941 9.630652 21.462367 0.000018 0.000009 0.000020 df H 29.010884 8.903924 21.720202 0.000021 -0.000077 -0.000055 df H 29.176183 9.172329 9.329745 -0.000153 -0.000081 -0.000022 df H 30.206354 9.101505 6.088889 0.000052 0.000066 0.000027 df H 27.372888 7.463545 7.029315 0.000036 0.000056 -0.000120 df H 32.711793 22.507875 6.951874 -0.000216 0.000076 -0.000051 df H 30.510991 20.706974 5.120544 0.000039 -0.000154 -0.000076 df H 33.697029 19.592639 5.521478 0.000173 0.000146 0.000085 df H 22.663691 14.461210 3.901744 0.000123 -0.000176 0.000003 df H 20.381911 16.528532 2.512615 0.000179 0.000168 0.000287 df H 20.888623 13.437722 1.192341 -0.000066 0.000256 -0.000125 df H 18.667315 3.413713 7.651842 0.000182 0.000149 -0.000257 df H 21.464057 1.797205 8.677013 -0.000013 0.000078 0.000157 df H 21.376230 3.256967 5.613079 0.000413 -0.000032 0.000079 df H 24.042938 4.452719 18.337905 -0.000269 0.000153 0.000480 df H 21.857330 1.957148 17.627978 0.000061 0.000112 -0.000205 df H 21.751923 3.483019 20.655294 -0.000548 -0.000334 -0.000040 df H 18.505675 15.877344 24.494219 0.000064 -0.000013 0.000055 df H 18.363062 12.510105 24.899988 -0.000259 0.000039 -0.000140 df H 16.686389 13.998404 22.351095 -0.000066 0.000270 -0.000108 df binding energy -20.8131082Ha -566.35373eV -13060.683kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.1383915Ha Electrostatic = -1.9294419Ha Exchange-correlation = 7.3307909Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3819880Ha ===================== Total DFT-D energy = -18978.9955182Ha Total Energy Binding E Time Iter Ef -18978.995518Ha -20.8131082Ha 14.8m 15 Df binding energy extrapolated to T=0K -20.8131082 Ha -566.35373 eV Evaluating last optimization step: Predicted energy change = -0.000334 Ha Actual energy change = -0.000652 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.361525 10.125522 9.391935 2 S 6.990671 10.249442 11.378117 3 Au 8.761697 10.988325 4.591740 4 S 7.717713 11.829923 2.587140 5 Au 9.518768 12.965712 7.016938 6 Au 11.698834 14.290152 8.248784 7 Au 7.018247 13.509439 5.781277 8 Au 7.688006 8.119348 6.972988 9 Au 5.413928 9.384433 8.114011 10 Au 8.515489 5.652971 5.808101 11 Au 12.287663 11.900688 7.058683 12 Au 14.212940 10.756475 8.697712 13 Au 11.611406 14.012424 5.418477 14 Au 14.524306 10.899956 5.882141 15 Au 7.237209 11.060136 6.972589 16 S 3.790567 7.891388 9.086942 17 S 16.554081 9.996131 4.936230 18 Au 12.804124 8.960052 7.039721 19 Au 10.906249 11.310092 9.438601 20 S 11.650799 12.407414 11.451564 21 Au 11.544731 10.649099 4.615949 22 S 12.772439 11.247703 2.611898 23 Au 12.859431 6.411538 8.200076 24 S 11.289228 15.430104 3.488432 25 S 11.274487 16.394212 9.335374 26 Au 10.481272 7.086143 7.022175 27 S 14.849251 5.568756 9.292174 28 Au 12.669020 6.639165 5.385956 29 S 14.100334 6.304962 3.475029 30 S 15.544365 10.016679 10.562112 31 Au 8.483780 5.973019 8.616741 32 S 7.254989 5.095775 10.503611 33 S 6.725703 4.334272 4.885622 34 S 6.819575 15.702766 4.799216 35 Au 10.657244 8.534573 9.437636 36 S 11.253261 7.278536 11.415816 37 Au 9.863561 8.418297 4.583983 38 S 9.668640 7.044319 2.613032 39 Au 7.189077 13.308683 8.594809 40 Au 5.774219 9.397668 5.307071 41 S 4.783097 8.311799 3.394780 42 S 7.016377 14.822025 10.471549 43 Au 5.527635 6.511652 9.815240 44 Au 5.760022 6.319096 4.123691 45 Au 9.153842 15.598275 9.917043 46 Au 9.042754 15.548107 4.111832 47 Au 15.185602 7.793512 9.940207 48 Au 15.321295 8.155007 4.204691 49 Au 10.599280 5.170830 3.702488 50 S 11.684004 3.334504 4.716167 51 Au 10.967230 3.395801 6.947361 52 Au 10.913248 5.268370 10.217035 53 S 10.457419 3.169862 9.227357 54 Au 13.914294 12.934721 3.806055 55 S 14.988507 14.772744 4.831713 56 Au 15.179264 14.197985 7.097994 57 Au 13.582696 13.208020 10.354975 58 S 15.623172 13.892697 9.382845 59 Au 5.614365 11.938810 3.647370 60 S 3.466847 11.898903 4.628108 61 Au 3.782305 12.336096 6.912924 62 Au 5.387056 11.530367 10.211664 63 S 3.785496 12.931953 9.181057 64 Au 10.009160 10.010980 7.012494 65 C 3.002286 8.177248 3.834504 66 C 7.277321 3.448581 3.374578 67 C 3.084630 8.615660 10.621288 68 C 6.755057 3.408323 9.967726 69 C 2.135431 12.434906 9.812634 70 C 2.555628 13.361044 3.991675 71 C 7.644329 10.319227 1.540562 72 C 7.908663 11.481578 12.392817 73 C 5.848272 16.113442 9.877589 74 C 12.184067 16.538716 10.926122 75 C 12.022343 17.042552 3.986300 76 C 5.823921 15.631526 3.256857 77 C 11.513584 12.158780 1.623205 78 C 16.715113 14.832598 4.213039 79 C 15.954248 15.588387 10.007513 80 C 12.229272 10.988479 12.467230 81 C 17.263183 10.410458 10.035552 82 C 14.466655 4.667927 10.846529 83 C 15.115376 4.830362 3.891492 84 C 16.996357 10.899003 3.397023 85 C 11.024371 7.699939 1.556020 86 C 10.970969 1.797204 4.010564 87 C 11.706432 1.984951 9.860145 88 C 9.734542 7.435643 12.443963 89 H 2.542769 7.429559 3.175962 90 H 2.553687 9.164216 3.665869 91 H 2.874287 7.888197 4.883535 92 H 6.389676 3.023225 2.888823 93 H 7.943865 2.640093 3.695541 94 H 7.807685 4.113767 2.685052 95 H 3.868846 8.979006 11.293156 96 H 2.489006 7.838219 11.117102 97 H 2.436175 9.448811 10.326808 98 H 7.666240 2.799172 9.927125 99 H 6.276867 3.428190 8.982810 100 H 6.060761 3.009514 10.718189 101 H 2.173332 12.467760 10.908128 102 H 1.860799 11.432492 9.471209 103 H 1.407177 13.169652 9.444746 104 H 1.518931 13.285047 4.342651 105 H 2.583048 13.319402 2.896011 106 H 3.003189 14.295207 4.344410 107 H 7.149075 9.493043 2.061362 108 H 8.678000 10.035668 1.307316 109 H 7.103195 10.564167 0.618174 110 H 8.330504 12.276916 11.769511 111 H 8.722000 10.941243 12.893428 112 H 7.226817 11.908259 13.137942 113 H 5.814836 16.908944 10.633257 114 H 4.864170 15.637984 9.779071 115 H 6.165497 16.522039 8.912325 116 H 11.831087 17.450005 11.426339 117 H 13.251139 16.633051 10.696465 118 H 12.019552 15.666286 11.566051 119 H 11.625810 17.378608 4.949935 120 H 11.786855 17.773616 3.202563 121 H 13.107401 16.896189 4.056591 122 H 4.784992 15.425549 3.540239 123 H 6.180995 14.848421 2.580500 124 H 5.885999 16.613202 2.768951 125 H 11.029483 11.419971 0.971081 126 H 12.014166 12.920894 1.014790 127 H 10.762552 12.628204 2.266788 128 H 16.679921 14.846128 3.117029 129 H 17.297788 13.975608 4.564484 130 H 17.163697 15.764421 4.581036 131 H 15.208985 16.299629 9.637765 132 H 16.954417 15.881590 9.663857 133 H 15.933321 15.551553 11.103508 134 H 11.352079 10.367825 12.686918 135 H 12.658498 11.380616 13.398152 136 H 12.973161 10.385632 11.935746 137 H 17.350009 11.503750 10.000065 138 H 17.478037 9.987066 9.048180 139 H 17.949802 9.996001 10.784499 140 H 14.261580 3.624444 10.577860 141 H 13.597706 5.096322 11.357396 142 H 15.351899 4.711754 11.493836 143 H 15.439371 4.853787 4.937089 144 H 15.984514 4.816309 3.222101 145 H 14.485109 3.949538 3.719753 146 H 17.310335 11.910654 3.678773 147 H 16.145721 10.957659 2.709675 148 H 17.831700 10.367978 2.921840 149 H 11.993109 7.652543 2.064714 150 H 10.785643 8.746523 1.329619 151 H 11.053783 7.110936 0.630960 152 H 9.878318 1.806459 4.049180 153 H 11.358290 0.951040 4.591678 154 H 11.311814 1.723513 2.970313 155 H 12.722975 2.356277 9.704002 156 H 11.566401 1.035678 9.328324 157 H 11.510622 1.843134 10.930311 158 H 9.792781 8.401928 12.961783 159 H 9.717314 6.620063 13.176506 160 H 8.830057 7.407636 11.827690 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002543 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.110746 Norm of Displacement of Cartesian Coordinates: 0.348198 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 32 -18978.9955182 -0.0006525 0.004424 0.094299 Step 32 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.652499E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.442398E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.942995E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.613553Ha -20.4311432Ha 1.45E-02 14.9m 1 Ef -18978.607227Ha -20.4248169Ha 1.13E-02 14.9m 2 Ef -18978.614886Ha -20.4324756Ha 2.42E-03 14.9m 3 Ef -18978.614268Ha -20.4318577Ha 1.20E-03 15.0m 4 Ef -18978.614159Ha -20.4317491Ha 7.91E-04 15.0m 5 Ef -18978.614124Ha -20.4317143Ha 5.23E-04 15.0m 6 Ef -18978.614128Ha -20.4317175Ha 8.93E-05 15.0m 7 Ef -18978.614146Ha -20.4317361Ha 3.95E-05 15.0m 8 Ef -18978.614152Ha -20.4317417Ha 1.97E-05 15.1m 9 Ef -18978.614153Ha -20.4317433Ha 1.10E-05 15.1m 10 Ef -18978.614154Ha -20.4317441Ha 6.08E-06 15.1m 11 Ef -18978.614155Ha -20.4317445Ha 2.47E-06 15.1m 12 Ef -18978.614155Ha -20.4317447Ha 1.28E-06 15.1m 13 Ef -18978.614155Ha -20.4317449Ha 7.76E-07 15.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16899Ha -4.599eV Energy of Lowest Unoccupied Molecular Orbital: -0.11280Ha -3.069eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.798562 19.110725 17.750028 0.000029 0.006501 0.001728 df S 13.226309 19.416207 21.512081 0.000669 -0.001265 -0.000136 df Au 16.563549 20.775642 8.683493 -0.004420 -0.004747 -0.002226 df S 14.597315 22.363146 4.888516 0.001538 -0.000147 0.000901 df Au 17.985672 24.496030 13.265046 -0.000783 0.005884 -0.000053 df Au 22.100470 27.000657 15.593896 -0.000668 -0.001190 -0.000157 df Au 13.259960 25.523722 10.930765 0.000301 -0.001767 -0.000020 df Au 14.531295 15.338176 13.180833 -0.004587 -0.004019 0.000560 df Au 10.236223 17.725411 15.342962 0.001590 0.001877 0.000035 df Au 16.094307 10.679194 10.976231 0.001704 0.001775 -0.000308 df Au 23.217720 22.485560 13.341309 -0.002603 -0.002440 0.000573 df Au 26.856457 20.323428 16.436192 0.005483 0.003298 0.000385 df Au 21.935724 26.477902 10.245950 0.005275 0.002444 -0.000145 df Au 27.445395 20.596432 11.114955 -0.002981 0.001639 -0.000551 df Au 13.678047 20.894647 13.181349 0.003400 -0.001960 0.000371 df S 7.172198 14.902264 17.186178 0.001553 -0.001738 -0.000018 df S 31.281580 18.890728 9.324991 -0.000817 -0.001990 -0.000115 df Au 24.195955 16.928720 13.303566 0.006177 -0.002348 0.001350 df Au 20.599093 21.378720 17.837072 0.006048 -0.003172 0.001473 df S 22.000281 23.439658 21.649627 -0.001338 -0.000376 -0.000283 df Au 21.825846 20.102528 8.726264 -0.002188 0.005478 -0.002245 df S 24.143054 21.234529 4.937034 -0.000541 -0.000815 -0.000128 df Au 24.304590 12.113256 15.497167 -0.001411 0.003491 -0.001542 df S 21.326359 29.162247 6.604024 -0.001297 -0.000281 -0.000430 df S 21.314989 30.976264 17.658997 -0.001019 -0.001070 0.000206 df Au 19.809158 13.386250 13.272040 -0.000848 0.002773 0.000554 df S 28.065134 10.519745 17.560177 -0.000630 0.000628 0.000915 df Au 23.944448 12.542349 10.179618 0.001181 -0.006129 -0.000339 df S 26.650068 11.908408 6.570130 0.000003 0.000664 -0.000050 df S 29.377721 18.925147 19.955466 -0.000709 -0.000967 0.000214 df Au 16.034248 11.285391 16.287199 0.000484 -0.005861 0.000168 df S 13.718203 9.608953 19.847344 -0.000122 0.000576 0.000248 df S 12.710349 8.185645 9.237503 -0.000901 0.001587 -0.000202 df S 12.879904 29.673447 9.083965 0.002652 -0.000052 -0.000257 df Au 20.153652 16.123652 17.833036 -0.005968 -0.003235 0.001496 df S 21.263802 13.764896 21.584847 0.001688 0.001185 0.000256 df Au 18.624413 15.902594 8.668518 0.005641 -0.000395 -0.003065 df S 18.267113 13.321467 4.930874 -0.000217 0.000557 0.001009 df Au 13.587935 25.143476 16.248129 -0.006325 0.001313 0.000080 df Au 10.913606 17.753886 10.034663 -0.006148 0.002368 -0.000402 df S 9.035179 15.702101 6.424148 0.000990 -0.000605 -0.000120 df S 13.262839 28.007988 19.788638 0.000607 -0.000221 0.000649 df Au 10.452952 12.285409 18.549482 0.000040 -0.000040 0.000063 df Au 10.882058 11.937323 7.803442 -0.000252 -0.000184 -0.000151 df Au 17.300561 29.478040 18.743133 0.000303 0.000234 0.000031 df Au 17.083791 29.387427 7.790572 -0.000009 -0.000010 0.000024 df Au 28.698497 14.723494 18.784308 0.000207 -0.000139 0.000214 df Au 28.955009 15.405453 7.950697 -0.000076 0.000129 -0.000158 df Au 20.022745 9.780227 6.990673 -0.000484 -0.000915 -0.001216 df S 22.067068 6.308290 8.908535 0.000930 0.001312 0.000808 df Au 20.721073 6.431844 13.127487 -0.001250 -0.001298 -0.000219 df Au 20.626681 9.967825 19.314964 -0.000750 0.000408 -0.000342 df S 19.770122 6.004054 17.439228 0.000790 0.000671 0.000558 df Au 26.294223 24.431928 7.186401 0.000192 -0.000061 -0.000358 df S 28.321205 27.905715 9.125886 -0.000093 0.000110 0.000501 df Au 28.666942 26.814034 13.409170 0.000058 -0.000204 0.000101 df Au 25.651860 24.949192 19.574203 0.000070 0.001344 0.001331 df S 29.504258 26.244989 17.729087 -0.000270 -0.000653 -0.000923 df Au 10.615460 22.573547 6.877618 -0.000977 0.001291 -0.002359 df S 6.551790 22.511092 8.718849 0.000786 -0.000385 0.001472 df Au 7.154101 23.314124 13.040225 -0.000330 -0.000722 0.000253 df Au 10.182387 21.802181 19.287428 0.000041 0.000422 0.000366 df S 7.141845 24.428131 17.329653 0.000530 0.000394 -0.000619 df Au 18.915031 18.913104 13.254501 -0.000179 0.000624 0.000317 df C 5.670967 15.445879 7.259933 0.000053 -0.000171 -0.000046 df C 13.748095 6.513458 6.379129 0.000089 -0.000063 0.000117 df C 5.851404 16.265334 20.094751 -0.000143 -0.000027 -0.000139 df C 12.772484 6.423166 18.825895 0.000118 -0.000077 0.000013 df C 4.025503 23.458777 18.504395 0.000186 0.000222 0.000126 df C 4.841911 25.290219 7.534413 -0.000208 -0.000304 -0.000140 df C 14.449317 19.507261 2.913379 0.000134 -0.000165 -0.000054 df C 14.967434 21.774024 23.387078 0.000364 -0.000012 0.000302 df C 11.058811 30.448134 18.660164 0.000021 0.000026 0.000015 df C 23.019437 31.228900 20.674631 0.000382 0.000215 -0.000134 df C 22.709320 32.208625 7.550257 -0.000041 0.000070 0.000024 df C 10.999141 29.552153 6.168105 -0.000175 -0.000056 0.000076 df C 21.766255 22.952753 3.065567 -0.000203 0.000229 -0.000118 df C 31.585747 28.016973 7.960225 -0.000203 0.000177 -0.000039 df C 30.125787 29.454698 18.897837 0.000063 -0.000197 0.000155 df C 23.097564 20.752216 23.557747 -0.000135 -0.000287 -0.000084 df C 32.625075 19.670600 18.958198 -0.000042 0.000095 -0.000050 df C 27.343148 8.825479 20.502151 0.000008 -0.000148 -0.000119 df C 28.568232 9.122799 7.361374 0.000060 0.000066 -0.000097 df C 32.114699 20.590624 6.411728 -0.000031 0.000069 0.000098 df C 20.837579 14.564461 2.947029 -0.000012 0.000228 -0.000101 df C 20.710014 3.406238 7.579101 0.000078 0.000115 -0.000081 df C 22.139537 3.768974 18.624305 -0.000260 -0.000053 -0.000018 df C 18.383395 14.066591 23.512310 -0.000025 -0.000001 -0.000030 df H 4.802000 14.034649 6.013898 0.000023 -0.000085 0.000103 df H 4.821395 17.310883 6.945812 -0.000027 -0.000028 -0.000019 df H 5.430841 14.895719 9.241455 -0.000040 0.000145 0.000023 df H 12.068465 5.715394 5.460104 -0.000029 -0.000176 0.000085 df H 15.003912 4.981556 6.983516 0.000228 0.000087 -0.000009 df H 14.753365 7.769944 5.078171 -0.000217 0.000029 -0.000094 df H 7.340014 16.947263 21.358892 -0.000001 -0.000079 0.000021 df H 4.729493 14.794647 21.033370 -0.000049 0.000040 -0.000014 df H 4.624405 17.841671 19.547755 0.000091 -0.000004 0.000012 df H 14.492761 5.268979 18.752746 0.000042 0.000037 -0.000222 df H 11.874492 6.464450 16.962465 -0.000169 0.000026 0.000171 df H 11.456159 5.668782 20.239927 0.000145 -0.000095 0.000087 df H 4.084061 23.522082 20.574997 0.000193 0.000033 0.000027 df H 3.531254 21.558495 17.857838 -0.000095 0.000263 -0.000154 df H 2.638866 24.830869 17.798378 0.000201 0.000400 0.000273 df H 2.884805 25.153879 8.205032 -0.000073 -0.000262 -0.000252 df H 4.884947 25.219147 5.463400 0.000220 -0.000101 -0.000104 df H 5.697290 27.049548 8.205554 -0.000105 -0.000058 0.000002 df H 13.513650 17.947690 3.900323 -0.000168 -0.000059 -0.000062 df H 16.400187 18.967706 2.466751 0.000059 -0.000241 0.000305 df H 13.422048 19.970025 1.173199 0.000291 -0.000158 -0.000084 df H 15.758239 23.263041 22.186991 0.000259 0.000206 -0.000137 df H 16.510430 20.768615 24.340257 0.000057 0.000069 0.000029 df H 13.683684 22.597648 24.789771 0.000165 0.000250 -0.000103 df H 11.001173 31.957155 20.082263 -0.000182 -0.000144 0.000132 df H 9.196188 29.554613 18.479194 0.000072 -0.000045 -0.000173 df H 11.658182 31.211569 16.832637 0.000145 0.000125 0.000148 df H 22.349788 32.946943 21.625148 0.000157 0.000070 -0.000132 df H 25.038226 31.405944 20.251775 0.000041 -0.000203 -0.000069 df H 22.699099 29.574159 21.873669 -0.000189 -0.000045 0.000087 df H 21.965028 32.836010 9.376083 -0.000182 0.000058 -0.000044 df H 22.255649 33.593987 6.075794 0.000187 -0.000103 -0.000087 df H 24.761304 31.938423 7.675839 -0.000006 -0.000042 0.000171 df H 9.034455 29.169697 6.702977 -0.000060 -0.000295 0.000023 df H 11.669189 28.072585 4.886814 0.000157 0.000154 -0.000113 df H 11.124128 31.409060 5.250711 -0.000223 0.000056 0.000137 df H 20.844382 21.553931 1.841726 0.000136 0.000041 -0.000131 df H 22.714847 24.383982 1.906882 -0.000211 0.000241 0.000315 df H 20.351449 23.849672 4.279013 -0.000197 -0.000299 0.000025 df H 31.518616 28.050078 5.889065 -0.000207 -0.000003 -0.000072 df H 32.683857 26.393295 8.618729 -0.000059 0.000303 0.000060 df H 32.435970 29.773792 8.662654 -0.000248 0.000268 -0.000146 df H 28.710125 30.792096 18.200766 0.000155 -0.000018 -0.000089 df H 32.011097 30.012977 18.238417 0.000164 -0.000197 0.000252 df H 30.095111 29.389524 20.969353 -0.000212 -0.000142 0.000091 df H 21.440450 19.581290 23.980413 0.000042 -0.000269 -0.000331 df H 23.920044 21.487265 25.314241 -0.000211 -0.000172 0.000145 df H 24.495353 19.612007 22.543844 0.000180 0.000065 0.000085 df H 32.789709 21.736768 18.899672 -0.000031 -0.000033 -0.000246 df H 33.028314 18.877827 17.088823 0.000093 -0.000226 0.000091 df H 33.923594 18.881067 20.368959 -0.000009 0.000195 0.000067 df H 26.955815 6.852464 20.001001 -0.000007 0.000091 -0.000039 df H 25.701682 9.638202 21.465576 0.000079 0.000014 -0.000007 df H 29.016391 8.912200 21.724545 0.000010 -0.000067 -0.000064 df H 29.182754 9.170790 9.336624 -0.000106 -0.000088 0.000013 df H 30.209778 9.093706 6.095233 0.000055 0.000045 0.000022 df H 27.377925 7.456828 7.040938 0.000078 -0.000006 -0.000097 df H 32.713568 22.501963 6.939653 -0.000200 0.000140 -0.000032 df H 30.504555 20.702318 5.116144 0.000033 -0.000178 -0.000080 df H 33.688459 19.581388 5.512006 0.000147 0.000125 0.000077 df H 22.663350 14.480776 3.917570 0.000074 -0.000128 -0.000049 df H 20.384354 16.540606 2.514000 0.000200 0.000179 0.000279 df H 20.905535 13.449852 1.200533 -0.000062 0.000273 -0.000095 df H 18.645534 3.425735 7.661622 0.000145 0.000132 -0.000257 df H 21.445231 1.805331 8.672432 -0.000002 0.000060 0.000166 df H 21.344391 3.267985 5.610133 0.000386 -0.000044 0.000114 df H 24.059052 4.468718 18.312843 -0.000131 0.000136 0.000533 df H 21.866700 1.971813 17.627650 0.000034 0.000112 -0.000217 df H 21.784897 3.509376 20.650420 -0.000532 -0.000263 -0.000035 df H 18.483894 15.896556 24.484882 0.000005 0.000035 0.000139 df H 18.346089 12.530553 24.902390 -0.000286 0.000070 -0.000134 df H 16.679877 14.006341 22.339770 -0.000072 0.000259 -0.000063 df binding energy -20.8141043Ha -566.38084eV -13061.308kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.1925773Ha Electrostatic = -1.8760249Ha Exchange-correlation = 7.3309350Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3823593Ha ===================== Total DFT-D energy = -18978.9965143Ha Total Energy Binding E Time Iter Ef -18978.996514Ha -20.8141043Ha 15.3m 15 Df binding energy extrapolated to T=0K -20.8141043 Ha -566.38084 eV Evaluating last optimization step: Predicted energy change = -0.002543 Ha Actual energy change = -0.000996 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.360239 10.112960 9.392910 2 S 6.999061 10.274615 11.383703 3 Au 8.765053 10.993996 4.595107 4 S 7.724566 11.834067 2.586891 5 Au 9.517608 12.962741 7.019560 6 Au 11.695065 14.288133 8.251935 7 Au 7.016869 13.506572 5.784312 8 Au 7.689630 8.116613 6.974996 9 Au 5.416776 9.379884 8.119146 10 Au 8.516741 5.651186 5.808371 11 Au 12.286288 11.898846 7.059917 12 Au 14.211825 10.754695 8.697658 13 Au 11.607885 14.011502 5.421923 14 Au 14.523478 10.899162 5.881781 15 Au 7.238111 11.056971 6.975269 16 S 3.795364 7.885939 9.094534 17 S 16.553499 9.996543 4.934573 18 Au 12.803948 8.958293 7.039944 19 Au 10.900571 11.313131 9.438972 20 S 11.642047 12.403733 11.456489 21 Au 11.549741 10.637800 4.617740 22 S 12.775954 11.236829 2.612566 23 Au 12.861435 6.410059 8.200747 24 S 11.285423 15.431996 3.494699 25 S 11.279406 16.391933 9.344739 26 Au 10.482555 7.083698 7.023261 27 S 14.851429 5.566809 9.292445 28 Au 12.670856 6.637125 5.386822 29 S 14.102608 6.301658 3.476763 30 S 15.546020 10.014757 10.559978 31 Au 8.484958 5.971972 8.618815 32 S 7.259361 5.084839 10.502762 33 S 6.726027 4.331657 4.888276 34 S 6.815752 15.702512 4.807027 35 Au 10.664853 8.532269 9.436836 36 S 11.252319 7.284069 11.422209 37 Au 9.855615 8.415290 4.587182 38 S 9.666540 7.049417 2.609306 39 Au 7.190426 13.305354 8.598139 40 Au 5.775231 9.394952 5.310115 41 S 4.781211 8.309194 3.399513 42 S 7.018392 14.821189 10.471696 43 Au 5.531464 6.501159 9.815963 44 Au 5.758537 6.316959 4.129403 45 Au 9.155063 15.599107 9.918439 46 Au 9.040353 15.551157 4.122593 47 Au 15.186590 7.791338 9.940228 48 Au 15.322331 8.152214 4.207328 49 Au 10.595581 5.175473 3.699305 50 S 11.677390 3.338204 4.714194 51 Au 10.965120 3.403585 6.946767 52 Au 10.915169 5.274746 10.221039 53 S 10.461898 3.177209 9.228442 54 Au 13.914304 12.928820 3.802880 55 S 14.986936 14.767069 4.829211 56 Au 15.169892 14.189375 7.095827 57 Au 13.574380 13.202544 10.358222 58 S 15.612981 13.888250 9.381829 59 Au 5.617459 11.945407 3.639479 60 S 3.467058 11.912357 4.613816 61 Au 3.785787 12.337303 6.900590 62 Au 5.388287 11.537217 10.206467 63 S 3.779302 12.926810 9.170458 64 Au 10.009404 10.008384 7.013980 65 C 3.000947 8.173607 3.841791 66 C 7.275179 3.446773 3.375689 67 C 3.096430 8.607244 10.633684 68 C 6.758908 3.398993 9.962235 69 C 2.130204 12.413850 9.792104 70 C 2.562229 13.383008 3.987040 71 C 7.646249 10.322798 1.541694 72 C 7.920425 11.522317 12.375909 73 C 5.852071 16.112459 9.874534 74 C 12.181361 16.525622 10.940544 75 C 12.017255 17.044070 3.995424 76 C 5.820495 15.638326 3.264020 77 C 11.518206 12.146074 1.622228 78 C 16.714457 14.825944 4.212369 79 C 15.941880 15.586755 10.000305 80 C 12.222705 10.981600 12.466223 81 C 17.264446 10.409233 10.032246 82 C 14.469371 4.670242 10.849271 83 C 15.117657 4.827578 3.895471 84 C 16.994367 10.896089 3.392940 85 C 11.026772 7.707181 1.559500 86 C 10.959267 1.802504 4.010688 87 C 11.715739 1.994455 9.855558 88 C 9.728074 7.443720 12.442179 89 H 2.541109 7.426817 3.182418 90 H 2.551372 9.160525 3.675566 91 H 2.873878 7.882475 4.890368 92 H 6.386356 3.024456 2.889363 93 H 7.939728 2.636126 3.695518 94 H 7.807144 4.111677 2.687252 95 H 3.884168 8.968106 11.302639 96 H 2.502740 7.828990 11.130380 97 H 2.447130 9.441406 10.344226 98 H 7.669239 2.788224 9.923526 99 H 6.283710 3.420840 8.976150 100 H 6.062338 2.999790 10.710508 101 H 2.161192 12.447350 10.887819 102 H 1.868659 11.408264 9.449961 103 H 1.396428 13.139930 9.418496 104 H 1.526573 13.310859 4.341916 105 H 2.585002 13.345398 2.891107 106 H 3.014876 14.314004 4.342192 107 H 7.151115 9.497509 2.063962 108 H 8.678605 10.037278 1.305349 109 H 7.102642 10.567682 0.620830 110 H 8.338901 12.310271 11.740850 111 H 8.736943 10.990278 12.880309 112 H 7.241094 11.958160 13.118182 113 H 5.821570 16.910998 10.627076 114 H 4.866413 15.639628 9.778769 115 H 6.169244 16.516451 8.907448 116 H 11.826999 17.434771 11.443536 117 H 13.249659 16.619310 10.716778 118 H 12.011846 15.649971 11.575047 119 H 11.623392 17.376068 4.961609 120 H 11.777182 17.777172 3.215172 121 H 13.103118 16.901085 4.061879 122 H 4.780828 15.435939 3.547063 123 H 6.175069 14.855372 2.585990 124 H 5.886635 16.620959 2.778556 125 H 11.030372 11.405849 0.974600 126 H 12.020179 12.903447 1.009078 127 H 10.769523 12.620703 2.264356 128 H 16.678934 14.843462 3.116359 129 H 17.295552 13.966730 4.560835 130 H 17.164376 15.755612 4.584079 131 H 15.192744 16.294475 9.631431 132 H 16.939543 15.882184 9.651355 133 H 15.925647 15.552267 11.096504 134 H 11.345798 10.361972 12.689888 135 H 12.657942 11.370571 13.395720 136 H 12.962382 10.378227 11.929689 137 H 17.351567 11.502602 10.001275 138 H 17.477831 9.989716 9.043016 139 H 17.951593 9.991430 10.778789 140 H 14.264403 3.626168 10.584074 141 H 13.600745 5.100317 11.359094 142 H 15.354813 4.716133 11.496134 143 H 15.442849 4.852973 4.940729 144 H 15.986326 4.812182 3.225458 145 H 14.487774 3.945984 3.725904 146 H 17.311274 11.907526 3.672306 147 H 16.142316 10.955195 2.707347 148 H 17.827165 10.362024 2.916828 149 H 11.992928 7.662897 2.073089 150 H 10.786935 8.752912 1.330351 151 H 11.062733 7.117355 0.635295 152 H 9.866791 1.812821 4.054356 153 H 11.348328 0.955340 4.589253 154 H 11.294965 1.729343 2.968754 155 H 12.731502 2.364744 9.690739 156 H 11.571359 1.043439 9.328151 157 H 11.528071 1.857082 10.927732 158 H 9.781256 8.412095 12.956841 159 H 9.708332 6.630883 13.177777 160 H 8.826611 7.411837 11.821697 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002762 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2116 primitive internals Geometry optimization: predicted energy change is -0.000334 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.068002 Norm of Displacement of Cartesian Coordinates: 0.233213 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 33 -18978.9965143 -0.0009961 0.003897 0.057795 Step 33 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.996087E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.389737E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.577945E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.614249Ha -20.4318391Ha 1.45E-02 15.4m 1 Ef -18978.607640Ha -20.4252296Ha 1.13E-02 15.4m 2 Ef -18978.615305Ha -20.4328945Ha 2.42E-03 15.4m 3 Ef -18978.614677Ha -20.4322674Ha 1.20E-03 15.4m 4 Ef -18978.614570Ha -20.4321601Ha 7.98E-04 15.4m 5 Ef -18978.614535Ha -20.4321253Ha 5.38E-04 15.5m 6 Ef -18978.614536Ha -20.4321264Ha 8.92E-05 15.5m 7 Ef -18978.614556Ha -20.4321461Ha 3.78E-05 15.5m 8 Ef -18978.614560Ha -20.4321504Ha 1.80E-05 15.5m 9 Ef -18978.614562Ha -20.4321517Ha 1.05E-05 15.5m 10 Ef -18978.614563Ha -20.4321529Ha 5.52E-06 15.6m 11 Ef -18978.614564Ha -20.4321539Ha 2.26E-06 15.6m 12 Ef -18978.614564Ha -20.4321544Ha 9.85E-07 15.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16910Ha -4.601eV Energy of Lowest Unoccupied Molecular Orbital: -0.11285Ha -3.071eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.792765 19.100456 17.749575 -0.000054 0.006339 0.001750 df S 13.218615 19.408708 21.511565 0.000789 -0.001078 0.000051 df Au 16.570205 20.785533 8.685013 -0.004390 -0.004737 -0.002182 df S 14.585941 22.337559 4.884332 0.001482 -0.000173 0.000945 df Au 17.984311 24.497847 13.265591 -0.000813 0.005971 -0.000045 df Au 22.095744 27.003646 15.595807 -0.000786 -0.001169 -0.000392 df Au 13.259939 25.526369 10.929292 0.000365 -0.001721 0.000209 df Au 14.531164 15.340989 13.179258 -0.004532 -0.004046 0.000587 df Au 10.236156 17.727618 15.342344 0.001548 0.001892 0.000179 df Au 16.095082 10.682998 10.973289 0.001720 0.001761 -0.000339 df Au 23.215842 22.487709 13.343751 -0.002538 -0.002453 0.000565 df Au 26.853165 20.326022 16.439845 0.005418 0.003370 0.000542 df Au 21.934149 26.480340 10.248420 0.005097 0.002463 -0.000048 df Au 27.445033 20.598620 11.119060 -0.002978 0.001556 -0.000505 df Au 13.678155 20.897227 13.180070 0.003377 -0.001976 0.000297 df S 7.172512 14.904722 17.186708 0.001560 -0.001692 -0.000064 df S 31.282903 18.892982 9.331877 -0.000830 -0.001938 -0.000113 df Au 24.194519 16.930947 13.306538 0.006144 -0.002349 0.001335 df Au 20.587800 21.386943 17.838396 0.005961 -0.002933 0.001424 df S 22.021410 23.419875 21.654495 -0.001221 -0.000538 -0.000262 df Au 21.832346 20.094221 8.729036 -0.002122 0.005346 -0.002266 df S 24.150574 21.225239 4.939545 -0.000587 -0.000822 -0.000151 df Au 24.303354 12.115589 15.501142 -0.001428 0.003445 -0.001543 df S 21.327154 29.165957 6.607816 -0.001272 -0.000228 -0.000435 df S 21.317020 30.980066 17.664540 -0.001021 -0.001002 0.000208 df Au 19.808662 13.388347 13.273194 -0.000883 0.002774 0.000585 df S 28.063119 10.522044 17.566202 -0.000653 0.000651 0.000914 df Au 23.946221 12.544474 10.183246 0.001218 -0.006084 -0.000320 df S 26.654303 11.908916 6.576232 0.000046 0.000667 -0.000057 df S 29.375412 18.928262 19.958322 -0.000820 -0.000880 0.000209 df Au 16.031127 11.289573 16.285733 0.000389 -0.005733 0.000141 df S 13.714996 9.603031 19.840652 -0.000160 0.000546 0.000249 df S 12.711516 8.189896 9.232831 -0.000869 0.001555 -0.000180 df S 12.879312 29.678239 9.086066 0.002576 0.000013 -0.000266 df Au 20.157718 16.126451 17.832727 -0.005942 -0.003367 0.001507 df S 21.261762 13.773695 21.590045 0.001684 0.001259 0.000313 df Au 18.617332 15.904307 8.671057 0.005622 -0.000409 -0.003056 df S 18.265384 13.330175 4.927255 -0.000272 0.000652 0.000956 df Au 13.587040 25.147294 16.245833 -0.006102 0.001444 -0.000080 df Au 10.916007 17.757869 10.031594 -0.006092 0.002445 -0.000630 df S 9.038228 15.708158 6.420200 0.001063 -0.000464 -0.000096 df S 13.260196 28.016430 19.781460 0.000730 -0.000086 0.000664 df Au 10.451039 12.282326 18.544885 0.000031 -0.000027 0.000086 df Au 10.883961 11.942629 7.799791 -0.000254 -0.000191 -0.000153 df Au 17.299074 29.485182 18.740880 0.000314 0.000224 0.000092 df Au 17.084134 29.392129 7.794209 -0.000044 -0.000009 -0.000013 df Au 28.697323 14.726364 18.787698 0.000231 -0.000140 0.000207 df Au 28.957682 15.406358 7.958405 -0.000077 0.000114 -0.000153 df Au 20.018220 9.787289 6.987120 -0.000533 -0.000910 -0.001220 df S 22.059128 6.313227 8.905181 0.000911 0.001300 0.000800 df Au 20.719819 6.441269 13.126272 -0.001278 -0.001288 -0.000240 df Au 20.630160 9.976778 19.317735 -0.000645 0.000445 -0.000354 df S 19.778250 6.012600 17.440403 0.000869 0.000655 0.000557 df Au 26.300066 24.429075 7.180547 0.000280 -0.000043 -0.000469 df S 28.327056 27.905260 9.114327 -0.000143 0.000113 0.000487 df Au 28.669691 26.813504 13.397661 0.000122 -0.000164 0.000084 df Au 25.665475 24.940783 19.573013 0.000269 0.001217 0.001400 df S 29.508773 26.250759 17.718088 -0.000254 -0.000825 -0.000971 df Au 10.606523 22.561743 6.877416 -0.001131 0.001035 -0.002475 df S 6.545049 22.514900 8.724088 0.000792 -0.000500 0.001461 df Au 7.147119 23.308796 13.047084 -0.000311 -0.000647 0.000192 df Au 10.171235 21.790925 19.287787 -0.000059 0.000110 0.000344 df S 7.127123 24.418499 17.337670 0.000405 0.000319 -0.000605 df Au 18.914317 18.914815 13.255575 -0.000149 0.000598 0.000256 df C 5.673539 15.452810 7.254330 0.000044 -0.000157 -0.000060 df C 13.750525 6.520925 6.373008 0.000119 -0.000081 0.000133 df C 5.858337 16.264693 20.099894 -0.000077 0.000031 -0.000124 df C 12.774188 6.419030 18.809232 0.000115 -0.000093 0.000056 df C 4.010177 23.447630 18.509721 0.000123 0.000234 0.000129 df C 4.852560 25.310093 7.552366 -0.000173 -0.000245 -0.000126 df C 14.433148 19.465610 2.932833 0.000140 -0.000113 -0.000148 df C 14.951922 21.768121 23.389551 0.000297 0.000109 0.000220 df C 11.055865 30.452537 18.644670 0.000042 0.000004 0.000023 df C 23.011699 31.227873 20.686114 0.000298 0.000188 -0.000111 df C 22.711721 32.211341 7.554913 -0.000065 0.000053 0.000096 df C 11.003462 29.561847 6.167024 -0.000167 0.000004 0.000084 df C 21.778503 22.941130 3.060582 -0.000073 0.000249 -0.000111 df C 31.594464 28.008302 7.955441 -0.000263 0.000234 -0.000027 df C 30.113174 29.467278 18.877961 0.000102 -0.000211 0.000182 df C 23.126485 20.720547 23.541419 -0.000196 -0.000287 0.000015 df C 32.622072 19.674833 18.959800 -0.000051 0.000079 -0.000037 df C 27.340353 8.830852 20.509969 0.000001 -0.000093 -0.000116 df C 28.571287 9.123478 7.370867 0.000079 0.000072 -0.000084 df C 32.119463 20.587835 6.416617 -0.000045 0.000086 0.000080 df C 20.840428 14.572596 2.949169 -0.000012 0.000212 -0.000104 df C 20.695772 3.411868 7.580860 0.000079 0.000093 -0.000046 df C 22.151855 3.779303 18.620212 -0.000229 -0.000056 -0.000027 df C 18.376627 14.074893 23.510431 -0.000025 0.000033 -0.000015 df H 4.804439 14.043656 6.006057 0.000013 -0.000068 0.000095 df H 4.825124 17.318593 6.941770 -0.000020 -0.000027 -0.000043 df H 5.432788 14.899948 9.235102 -0.000016 0.000115 0.000052 df H 12.071094 5.726550 5.450579 -0.000020 -0.000179 0.000089 df H 15.003203 4.986404 6.976774 0.000217 0.000124 -0.000004 df H 14.759533 7.777925 5.075397 -0.000202 0.000038 -0.000114 df H 7.349794 16.943750 21.362211 0.000004 -0.000070 0.000029 df H 4.737623 14.792837 21.038280 -0.000052 0.000008 -0.000012 df H 4.631030 17.842573 19.557864 0.000086 0.000012 0.000008 df H 14.495547 5.266213 18.739278 0.000048 0.000033 -0.000220 df H 11.882377 6.463547 16.942786 -0.000161 0.000030 0.000128 df H 11.453876 5.660738 20.217372 0.000156 -0.000074 0.000080 df H 4.066492 23.513082 20.580379 0.000187 0.000032 0.000049 df H 3.518863 21.546231 17.864634 -0.000064 0.000302 -0.000135 df H 2.622737 24.817267 17.800417 0.000157 0.000404 0.000268 df H 2.896264 25.186293 8.227864 -0.000049 -0.000239 -0.000199 df H 4.889441 25.246366 5.481103 0.000206 -0.000076 -0.000080 df H 5.722554 27.060332 8.227987 -0.000090 -0.000129 -0.000022 df H 13.505402 17.912761 3.937879 -0.000233 -0.000160 0.000044 df H 16.382160 18.924930 2.479595 0.000055 -0.000299 0.000297 df H 13.395314 19.912231 1.194690 0.000307 -0.000174 -0.000066 df H 15.739885 23.259406 22.191178 0.000195 0.000037 -0.000101 df H 16.496239 20.764833 24.342902 0.000018 0.000002 0.000008 df H 13.664114 22.586192 24.791797 0.000107 0.000201 -0.000086 df H 10.998550 31.966722 20.061237 -0.000179 -0.000133 0.000137 df H 9.193224 29.558082 18.467361 0.000043 -0.000060 -0.000198 df H 11.654486 31.209709 16.814206 0.000130 0.000139 0.000131 df H 22.339201 32.944569 21.637107 0.000166 0.000082 -0.000104 df H 25.032029 31.405393 20.270949 0.000030 -0.000188 -0.000056 df H 22.687481 29.572001 21.882151 -0.000175 0.000044 0.000064 df H 21.970786 32.837419 9.382364 -0.000142 0.000062 -0.000105 df H 22.255526 33.598455 6.082773 0.000164 -0.000069 -0.000095 df H 24.763908 31.940730 7.676863 0.000008 -0.000051 0.000176 df H 9.037070 29.183879 6.698323 -0.000011 -0.000285 0.000034 df H 11.672510 28.081257 4.886463 0.000158 0.000177 -0.000111 df H 11.134302 31.418733 5.250480 -0.000232 0.000045 0.000146 df H 20.853630 21.539962 1.841544 0.000145 0.000017 -0.000157 df H 22.731515 24.365087 1.896477 -0.000200 0.000219 0.000281 df H 20.365044 23.846680 4.269493 -0.000225 -0.000264 0.000035 df H 31.532575 28.041415 5.884212 -0.000178 -0.000003 -0.000044 df H 32.686434 26.381434 8.616624 -0.000031 0.000247 0.000082 df H 32.448339 29.762519 8.659868 -0.000211 0.000247 -0.000159 df H 28.686665 30.793443 18.181526 0.000119 0.000007 -0.000118 df H 31.992576 30.036979 18.211546 0.000159 -0.000189 0.000270 df H 30.088821 29.407962 20.949627 -0.000226 -0.000084 0.000058 df H 21.470141 19.551448 23.972083 0.000065 -0.000311 -0.000335 df H 23.965035 21.444738 25.294704 -0.000156 -0.000205 0.000164 df H 24.513316 19.581734 22.510786 0.000260 0.000027 0.000016 df H 32.786835 21.741148 18.905711 -0.000045 -0.000027 -0.000235 df H 33.023284 18.886117 17.088224 0.000089 -0.000236 0.000068 df H 33.921687 18.882034 20.367754 0.000004 0.000190 0.000079 df H 26.953222 6.856991 20.011224 -0.000029 0.000015 -0.000046 df H 25.698585 9.644539 21.472108 0.000081 0.000009 0.000002 df H 29.013245 8.919180 21.732770 0.000009 -0.000063 -0.000056 df H 29.185473 9.173409 9.346143 -0.000105 -0.000074 0.000004 df H 30.213118 9.092604 6.105083 0.000061 0.000050 0.000018 df H 27.380192 7.457788 7.051641 0.000055 -0.000006 -0.000100 df H 32.721907 22.498492 6.942434 -0.000211 0.000127 -0.000028 df H 30.509966 20.701089 5.120390 0.000055 -0.000177 -0.000086 df H 33.691420 19.574334 5.518496 0.000160 0.000109 0.000068 df H 22.663740 14.490961 3.924561 0.000085 -0.000125 -0.000040 df H 20.387094 16.547972 2.512749 0.000180 0.000172 0.000286 df H 20.913714 13.456251 1.203983 -0.000058 0.000262 -0.000109 df H 18.631599 3.433026 7.670264 0.000141 0.000138 -0.000252 df H 21.433389 1.810441 8.671721 -0.000012 0.000057 0.000150 df H 21.323232 3.273233 5.609616 0.000387 -0.000038 0.000105 df H 24.069859 4.478318 18.298576 -0.000170 0.000141 0.000529 df H 21.874372 1.980204 17.628394 0.000017 0.000086 -0.000206 df H 21.806104 3.523913 20.648435 -0.000524 -0.000276 -0.000014 df H 18.472070 15.906992 24.479408 0.000018 0.000051 0.000116 df H 18.338985 12.541081 24.903095 -0.000267 0.000042 -0.000133 df H 16.675974 14.009740 22.333868 -0.000083 0.000254 -0.000090 df binding energy -20.8147555Ha -566.39856eV -13061.717kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.2228622Ha Electrostatic = -1.8457621Ha Exchange-correlation = 7.3305475Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3826011Ha ===================== Total DFT-D energy = -18978.9971656Ha Total Energy Binding E Time Iter Ef -18978.997166Ha -20.8147555Ha 15.7m 14 Df binding energy extrapolated to T=0K -20.8147555 Ha -566.39856 eV Evaluating last optimization step: Predicted energy change = -0.000334 Ha Actual energy change = -0.000651 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.357171 10.107526 9.392670 2 S 6.994990 10.270646 11.383430 3 Au 8.768575 10.999230 4.595911 4 S 7.718547 11.820527 2.584677 5 Au 9.516887 12.963702 7.019848 6 Au 11.692564 14.289714 8.252946 7 Au 7.016858 13.507973 5.783532 8 Au 7.689561 8.118102 6.974163 9 Au 5.416741 9.381052 8.118819 10 Au 8.517151 5.653199 5.806814 11 Au 12.285295 11.899983 7.061209 12 Au 14.210083 10.756068 8.699591 13 Au 11.607052 14.012793 5.423230 14 Au 14.523286 10.900320 5.883953 15 Au 7.238168 11.058336 6.974593 16 S 3.795530 7.887239 9.094814 17 S 16.554200 9.997736 4.938217 18 Au 12.803188 8.959471 7.041516 19 Au 10.894595 11.317483 9.439673 20 S 11.653228 12.393264 11.459065 21 Au 11.553180 10.633404 4.619207 22 S 12.779933 11.231913 2.613895 23 Au 12.860781 6.411294 8.202851 24 S 11.285844 15.433960 3.496706 25 S 11.280481 16.393945 9.347672 26 Au 10.482292 7.084808 7.023872 27 S 14.850363 5.568026 9.295634 28 Au 12.671795 6.638250 5.388742 29 S 14.104850 6.301927 3.479992 30 S 15.544798 10.016405 10.561489 31 Au 8.483307 5.974185 8.618039 32 S 7.257663 5.081705 10.499221 33 S 6.726645 4.333906 4.885804 34 S 6.815438 15.705048 4.808139 35 Au 10.667005 8.533750 9.436673 36 S 11.251240 7.288726 11.424960 37 Au 9.851868 8.416197 4.588526 38 S 9.665625 7.054025 2.607391 39 Au 7.189952 13.307375 8.596924 40 Au 5.776502 9.397059 5.308491 41 S 4.782824 8.312399 3.397423 42 S 7.016994 14.825656 10.467898 43 Au 5.530452 6.499527 9.813531 44 Au 5.759544 6.319767 4.127472 45 Au 9.154276 15.602886 9.917246 46 Au 9.040534 15.553645 4.124518 47 Au 15.185969 7.792856 9.942021 48 Au 15.323745 8.152694 4.211407 49 Au 10.593186 5.179211 3.697425 50 S 11.673188 3.340816 4.712419 51 Au 10.964456 3.408573 6.946124 52 Au 10.917010 5.279483 10.222505 53 S 10.466199 3.181731 9.229064 54 Au 13.917396 12.927310 3.799782 55 S 14.990033 14.766828 4.823094 56 Au 15.171347 14.189095 7.089737 57 Au 13.581585 13.198094 10.357592 58 S 15.615370 13.891304 9.376008 59 Au 5.612730 11.939160 3.639372 60 S 3.463491 11.914372 4.616589 61 Au 3.782093 12.334484 6.904220 62 Au 5.382386 11.531261 10.206658 63 S 3.771511 12.921713 9.174700 64 Au 10.009026 10.009289 7.014548 65 C 3.002307 8.177275 3.838826 66 C 7.276465 3.450725 3.372451 67 C 3.100099 8.606905 10.636406 68 C 6.759809 3.396804 9.953417 69 C 2.122094 12.407952 9.794922 70 C 2.567864 13.393524 3.996540 71 C 7.637693 10.300757 1.551988 72 C 7.912216 11.519193 12.377217 73 C 5.850512 16.114789 9.866335 74 C 12.177267 16.525079 10.946620 75 C 12.018525 17.045508 3.997888 76 C 5.822781 15.643456 3.263448 77 C 11.524688 12.139923 1.619590 78 C 16.719070 14.821355 4.209838 79 C 15.935205 15.593412 9.989787 80 C 12.238009 10.964841 12.457582 81 C 17.262857 10.411473 10.033094 82 C 14.467892 4.673086 10.853408 83 C 15.119274 4.827937 3.900495 84 C 16.996888 10.894613 3.395528 85 C 11.028279 7.711486 1.560633 86 C 10.951731 1.805483 4.011618 87 C 11.722257 1.999921 9.853392 88 C 9.724492 7.448113 12.441184 89 H 2.542400 7.431583 3.178268 90 H 2.553346 9.164605 3.673427 91 H 2.874907 7.884713 4.887005 92 H 6.387748 3.030360 2.884322 93 H 7.939353 2.638692 3.691950 94 H 7.810408 4.115901 2.685784 95 H 3.889343 8.966247 11.304395 96 H 2.507042 7.828032 11.132978 97 H 2.450636 9.441883 10.349576 98 H 7.670713 2.786760 9.916399 99 H 6.287883 3.420362 8.965736 100 H 6.061130 2.995534 10.698573 101 H 2.151895 12.442587 10.890667 102 H 1.862102 11.401774 9.453557 103 H 1.387892 13.132732 9.419575 104 H 1.532637 13.328012 4.353998 105 H 2.587381 13.359801 2.900475 106 H 3.028245 14.319711 4.354063 107 H 7.146751 9.479025 2.083836 108 H 8.669066 10.014642 1.312145 109 H 7.088495 10.537099 0.632203 110 H 8.329188 12.308348 11.743066 111 H 8.729434 10.988277 12.881709 112 H 7.230738 11.952098 13.119254 113 H 5.820182 16.916061 10.615950 114 H 4.864845 15.641463 9.772507 115 H 6.167288 16.515467 8.897695 116 H 11.821396 17.433515 11.449864 117 H 13.246379 16.619018 10.726924 118 H 12.005698 15.648829 11.579536 119 H 11.626439 17.376814 4.964933 120 H 11.777117 17.779537 3.218865 121 H 13.104496 16.902307 4.062421 122 H 4.782211 15.443444 3.544600 123 H 6.176826 14.859961 2.585805 124 H 5.892019 16.626077 2.778435 125 H 11.035266 11.398457 0.974503 126 H 12.029000 12.893449 1.003573 127 H 10.776717 12.619120 2.259318 128 H 16.686320 14.838878 3.113791 129 H 17.296916 13.960454 4.559721 130 H 17.170922 15.749647 4.582605 131 H 15.180329 16.295188 9.621249 132 H 16.929742 15.894885 9.637135 133 H 15.922319 15.562023 11.086065 134 H 11.361510 10.346181 12.685480 135 H 12.681750 11.348067 13.385381 136 H 12.971888 10.362207 11.912195 137 H 17.350046 11.504920 10.004472 138 H 17.475169 9.994103 9.042699 139 H 17.950584 9.991942 10.778151 140 H 14.263031 3.628564 10.589483 141 H 13.599106 5.103670 11.362550 142 H 15.353148 4.719827 11.500487 143 H 15.444287 4.854359 4.945766 144 H 15.988093 4.811599 3.230671 145 H 14.488974 3.946491 3.731568 146 H 17.315687 11.905689 3.673778 147 H 16.145179 10.954545 2.709594 148 H 17.828732 10.358291 2.920262 149 H 11.993135 7.668286 2.076788 150 H 10.788386 8.756810 1.329690 151 H 11.067061 7.120741 0.637120 152 H 9.859417 1.816679 4.058929 153 H 11.342061 0.958044 4.588877 154 H 11.283769 1.732120 2.968481 155 H 12.737221 2.369824 9.683190 156 H 11.575419 1.047879 9.328544 157 H 11.539293 1.864775 10.926681 158 H 9.774999 8.417618 12.953945 159 H 9.704573 6.636455 13.178150 160 H 8.824545 7.413635 11.818574 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002702 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.396842 Norm of Displacement of Cartesian Coordinates: 1.046894 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 34 -18978.9971656 -0.0006512 0.003820 0.240204 Step 34 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.651248E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.382018E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.240204E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.609298Ha -20.4268878Ha 1.46E-02 15.9m 1 Ef -18978.609293Ha -20.4268830Ha 1.14E-02 15.9m 2 Ef -18978.617029Ha -20.4346185Ha 2.48E-03 15.9m 3 Ef -18978.616415Ha -20.4340046Ha 1.23E-03 15.9m 4 Ef -18978.616271Ha -20.4338609Ha 6.92E-04 15.9m 5 Ef -18978.616238Ha -20.4338283Ha 3.66E-04 16.0m 6 Ef -18978.616250Ha -20.4338404Ha 9.42E-05 16.0m 7 Ef -18978.616264Ha -20.4338542Ha 4.48E-05 16.0m 8 Ef -18978.616271Ha -20.4338609Ha 2.22E-05 16.0m 9 Ef -18978.616272Ha -20.4338623Ha 1.19E-05 16.0m 10 Ef -18978.616273Ha -20.4338634Ha 6.12E-06 16.0m 11 Ef -18978.616274Ha -20.4338635Ha 2.74E-06 16.1m 12 Ef -18978.616274Ha -20.4338635Ha 1.54E-06 16.1m 13 Ef -18978.616274Ha -20.4338636Ha 8.62E-07 16.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16966Ha -4.617eV Energy of Lowest Unoccupied Molecular Orbital: -0.11324Ha -3.082eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.763704 19.032774 17.744736 -0.000159 0.005572 0.001854 df S 13.186870 19.388148 21.507781 0.001299 -0.000304 0.000844 df Au 16.617893 20.844089 8.692543 -0.003903 -0.004145 -0.002297 df S 14.546956 22.239579 4.874699 0.000745 -0.000658 0.001235 df Au 17.977068 24.500090 13.268905 -0.000917 0.006274 -0.000004 df Au 22.069329 27.011550 15.609843 -0.001243 -0.001115 -0.001055 df Au 13.259409 25.530760 10.917640 0.000436 -0.001699 0.000666 df Au 14.533439 15.349868 13.171648 -0.004260 -0.004198 0.000745 df Au 10.237570 17.731294 15.340001 0.001419 0.001761 0.000474 df Au 16.100955 10.697977 10.957933 0.001778 0.001807 -0.000387 df Au 23.206030 22.492694 13.356590 -0.002122 -0.002535 0.000223 df Au 26.838517 20.333353 16.455255 0.005057 0.003558 0.001031 df Au 21.924234 26.484516 10.260896 0.004290 0.002434 0.000149 df Au 27.443889 20.605577 11.139155 -0.002970 0.001134 -0.000167 df Au 13.680342 20.903312 13.173557 0.003240 -0.001999 0.000065 df S 7.176003 14.909264 17.191526 0.001580 -0.001519 -0.000260 df S 31.290739 18.902151 9.364191 -0.000803 -0.001669 -0.000118 df Au 24.187495 16.937328 13.320858 0.005987 -0.002345 0.001224 df Au 20.513486 21.431504 17.847253 0.005474 -0.002086 0.001687 df S 22.098955 23.351119 21.665086 -0.000794 -0.000995 -0.000170 df Au 21.871030 20.039098 8.747864 -0.001845 0.004762 -0.002362 df S 24.181937 21.182079 4.955973 -0.000744 -0.000728 -0.000106 df Au 24.300846 12.122519 15.519812 -0.001487 0.003257 -0.001669 df S 21.331083 29.173020 6.625431 -0.001019 -0.000148 -0.000370 df S 21.334089 30.989602 17.704795 -0.000943 -0.000746 0.000297 df Au 19.808347 13.393665 13.279056 -0.001133 0.002839 0.000760 df S 28.057368 10.527135 17.594011 -0.000763 0.000779 0.000956 df Au 23.957480 12.550454 10.201242 0.001367 -0.005880 -0.000274 df S 26.677726 11.905770 6.607551 0.000215 0.000648 -0.000090 df S 29.373883 18.936845 19.963638 -0.001250 -0.000761 0.000230 df Au 16.018232 11.306330 16.278344 -0.000004 -0.005120 0.000088 df S 13.701831 9.563275 19.803050 -0.000179 0.000391 0.000219 df S 12.716685 8.204742 9.215554 -0.000692 0.001407 -0.000103 df S 12.873739 29.691855 9.089953 0.002137 0.000184 -0.000258 df Au 20.186083 16.136700 17.828346 -0.005822 -0.004268 0.001449 df S 21.249081 13.823002 21.621453 0.001670 0.001739 0.000559 df Au 18.574918 15.907155 8.687763 0.005504 -0.000812 -0.002892 df S 18.258172 13.377340 4.905502 -0.000589 0.001135 0.000630 df Au 13.583820 25.158235 16.234581 -0.005224 0.001888 -0.000370 df Au 10.928599 17.770698 10.019516 -0.005677 0.002687 -0.001458 df S 9.047404 15.728925 6.408544 0.001455 -0.000122 -0.000052 df S 13.247787 28.051866 19.742494 0.001232 0.000262 0.000598 df Au 10.443431 12.256876 18.519453 -0.000059 -0.000016 0.000159 df Au 10.889264 11.961699 7.790930 -0.000215 -0.000229 -0.000202 df Au 17.293293 29.515198 18.730844 0.000234 0.000221 0.000285 df Au 17.085497 29.406061 7.811016 -0.000183 0.000010 -0.000167 df Au 28.699528 14.734184 18.798136 0.000309 -0.000194 0.000246 df Au 28.972464 15.406893 7.997115 -0.000104 0.000062 -0.000127 df Au 19.999488 9.827125 6.965365 -0.000535 -0.000811 -0.001240 df S 22.016862 6.341148 8.888431 0.000798 0.001261 0.000760 df Au 20.708928 6.498327 13.119129 -0.001361 -0.001313 -0.000348 df Au 20.642602 10.026691 19.337812 -0.000311 0.000522 -0.000371 df S 19.815763 6.064038 17.445313 0.001118 0.000632 0.000555 df Au 26.322408 24.416677 7.157103 0.000693 0.000119 -0.000932 df S 28.347159 27.905277 9.062880 -0.000532 0.000311 0.000446 df Au 28.671131 26.815902 13.347347 0.000337 -0.000263 -0.000143 df Au 25.709099 24.923046 19.558050 0.000632 0.001233 0.001463 df S 29.519396 26.288144 17.670698 -0.000114 -0.001137 -0.001173 df Au 10.584004 22.544040 6.891525 -0.001254 0.000889 -0.002415 df S 6.527070 22.550297 8.748967 0.000751 -0.000940 0.001350 df Au 7.129070 23.302735 13.078798 -0.000209 -0.000485 0.000026 df Au 10.125084 21.761973 19.295460 -0.000527 -0.000684 0.000490 df S 7.066300 24.392911 17.374006 0.000025 0.000301 -0.000617 df Au 18.911861 18.918065 13.261576 0.000006 0.000598 -0.000032 df C 5.681799 15.483466 7.242611 -0.000021 -0.000095 -0.000074 df C 13.747874 6.552353 6.343242 0.000173 -0.000173 0.000128 df C 5.894718 16.247445 20.130389 0.000109 0.000208 -0.000006 df C 12.785673 6.391209 18.714936 0.000128 -0.000038 0.000094 df C 3.951141 23.386364 18.520719 -0.000001 0.000304 0.000187 df C 4.892392 25.401449 7.630816 0.000122 -0.000015 -0.000149 df C 14.372269 19.298955 3.030361 0.000043 -0.000414 -0.000406 df C 14.899217 21.758659 23.380685 -0.000162 0.000469 -0.000153 df C 11.044438 30.469497 18.563838 0.000032 -0.000225 0.000052 df C 22.980273 31.190741 20.756743 0.000080 -0.000079 -0.000077 df C 22.722901 32.215680 7.570564 -0.000099 -0.000058 0.000320 df C 11.027962 29.590067 6.151871 -0.000056 0.000016 0.000208 df C 21.816823 22.884639 3.059165 0.000494 0.000259 -0.000021 df C 31.629527 27.959021 7.940263 -0.000458 0.000341 -0.000002 df C 30.061930 29.527503 18.799774 0.000156 -0.000088 0.000279 df C 23.228921 20.599313 23.458810 -0.000316 -0.000086 0.000318 df C 32.613096 19.693605 18.948919 -0.000050 0.000044 0.000106 df C 27.335983 8.857006 20.551111 0.000025 0.000080 -0.000120 df C 28.586949 9.120765 7.421907 0.000151 0.000081 -0.000034 df C 32.139511 20.572150 6.437931 -0.000062 0.000167 0.000025 df C 20.858269 14.619730 2.961559 -0.000031 0.000097 -0.000121 df C 20.614676 3.444866 7.595077 0.000092 -0.000010 0.000240 df C 22.220344 3.847070 18.590942 -0.000059 -0.000141 0.000044 df C 18.338391 14.123101 23.503048 -0.000073 0.000135 0.000084 df H 4.807606 14.085035 5.986011 -0.000007 0.000014 0.000070 df H 4.840855 17.354130 6.938848 -0.000012 -0.000006 -0.000125 df H 5.440833 14.918794 9.220160 0.000076 -0.000001 0.000113 df H 12.064052 5.782124 5.409268 0.000044 -0.000213 0.000150 df H 14.982700 5.000496 6.937078 0.000145 0.000325 0.000003 df H 14.773875 7.810984 5.060648 -0.000175 0.000067 -0.000158 df H 7.400409 16.911259 21.383753 0.000007 -0.000068 0.000065 df H 4.781641 14.767709 21.065922 -0.000063 -0.000090 -0.000003 df H 4.664356 17.832734 19.616817 0.000087 0.000063 -0.000022 df H 14.511623 5.244314 18.663544 0.000048 0.000063 -0.000184 df H 11.929075 6.455298 16.832136 -0.000096 0.000008 0.000011 df H 11.441962 5.611990 20.088898 0.000176 -0.000040 0.000094 df H 3.987365 23.462642 20.591587 0.000207 0.000006 0.000096 df H 3.494048 21.474745 17.881298 -0.000008 0.000322 -0.000054 df H 2.550610 24.730227 17.788622 0.000010 0.000382 0.000170 df H 2.942182 25.319627 8.331199 -0.000018 -0.000152 -0.000044 df H 4.898781 25.364357 5.559029 0.000102 -0.000070 0.000058 df H 5.813837 27.118960 8.320051 -0.000244 -0.000241 -0.000042 df H 13.490071 17.775469 4.116692 -0.000181 -0.000222 0.000398 df H 16.311747 18.758301 2.538700 -0.000041 -0.000573 0.000209 df H 13.278631 19.672026 1.308826 0.000377 -0.000131 0.000040 df H 15.673659 23.253562 22.180581 0.000006 -0.000518 0.000008 df H 16.451666 20.768320 24.334999 -0.000092 -0.000202 -0.000048 df H 13.601065 22.562149 24.781692 -0.000080 -0.000026 -0.000090 df H 10.993217 32.011294 19.950153 -0.000133 -0.000036 0.000111 df H 9.180170 29.573592 18.408848 -0.000066 -0.000121 -0.000293 df H 11.638729 31.191625 16.717451 0.000101 0.000251 0.000084 df H 22.295742 32.895747 21.720219 0.000186 0.000147 -0.000049 df H 25.008326 31.369457 20.381630 -0.000018 -0.000112 0.000120 df H 22.633956 29.521772 21.926852 -0.000098 0.000346 -0.000093 df H 22.001024 32.836539 9.406856 -0.000019 0.000112 -0.000308 df H 22.250308 33.609206 6.109333 0.000073 0.000067 -0.000099 df H 24.776372 31.945364 7.670968 0.000049 -0.000054 0.000163 df H 9.051280 29.239003 6.661343 0.000149 -0.000197 -0.000010 df H 11.693286 28.098633 4.882308 0.000166 0.000248 -0.000082 df H 11.192433 31.442991 5.232823 -0.000283 0.000036 0.000163 df H 20.869977 21.474413 1.867098 0.000085 -0.000053 -0.000268 df H 22.780911 24.277054 1.865729 -0.000161 0.000124 0.000081 df H 20.417222 23.827311 4.257236 -0.000375 -0.000121 0.000142 df H 31.595171 27.993652 5.868783 -0.000081 -0.000032 0.000069 df H 32.685493 26.313421 8.614117 0.000088 0.000021 0.000157 df H 32.504229 29.697357 8.657906 -0.000094 0.000150 -0.000164 df H 28.590611 30.810739 18.118332 0.000155 -0.000138 -0.000100 df H 31.913429 30.142554 18.096601 0.000170 -0.000079 0.000296 df H 30.073935 29.484543 20.871626 -0.000300 0.000063 -0.000052 df H 21.571706 19.449242 23.934812 0.000103 -0.000501 -0.000335 df H 24.147251 21.275335 25.190112 -0.000060 -0.000476 -0.000049 df H 24.554443 19.456499 22.354438 0.000533 -0.000302 -0.000146 df H 32.777748 21.760746 18.922301 -0.000072 0.000034 -0.000237 df H 32.997593 18.931344 17.062837 0.000035 -0.000250 -0.000050 df H 33.923627 18.881145 20.335329 0.000030 0.000142 0.000109 df H 26.948912 6.878456 20.068915 -0.000087 -0.000229 -0.000074 df H 25.694530 9.678016 21.507947 0.000077 0.000016 0.000038 df H 29.009537 8.955626 21.772404 0.000023 -0.000046 -0.000016 df H 29.200296 9.182041 9.397015 -0.000091 -0.000010 -0.000026 df H 30.229512 9.078613 6.157300 0.000044 0.000071 0.000010 df H 27.390898 7.456905 7.110768 -0.000038 0.000002 -0.000109 df H 32.763556 22.478257 6.952293 -0.000249 0.000073 -0.000023 df H 30.529968 20.695643 5.142745 0.000135 -0.000179 -0.000100 df H 33.698668 19.536085 5.543445 0.000177 0.000042 0.000036 df H 22.666867 14.552480 3.965197 0.000156 -0.000105 -0.000035 df H 20.402870 16.589872 2.503978 0.000114 0.000147 0.000286 df H 20.963868 13.492529 1.225104 -0.000045 0.000221 -0.000121 df H 18.552723 3.477642 7.723901 0.000121 0.000129 -0.000300 df H 21.364320 1.840720 8.673204 -0.000063 0.000061 0.000094 df H 21.201880 3.301919 5.611356 0.000369 0.000035 0.000049 df H 24.126799 4.545857 18.207494 -0.000290 0.000220 0.000373 df H 21.919842 2.036394 17.628043 -0.000097 0.000069 -0.000112 df H 21.929960 3.616258 20.630862 -0.000543 -0.000283 -0.000010 df H 18.405036 15.967669 24.449839 0.000043 0.000121 0.000010 df H 18.299175 12.603940 24.912237 -0.000182 -0.000042 -0.000129 df H 16.653297 14.028875 22.305829 -0.000066 0.000186 -0.000165 df binding energy -20.8179250Ha -566.48480eV -13063.706kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4126407Ha Electrostatic = -1.6577921Ha Exchange-correlation = 7.3306469Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3840614Ha ===================== Total DFT-D energy = -18979.0003351Ha Total Energy Binding E Time Iter Ef -18979.000335Ha -20.8179250Ha 16.2m 15 Df binding energy extrapolated to T=0K -20.8179250 Ha -566.48480 eV Evaluating last optimization step: Predicted energy change = -0.002702 Ha Actual energy change = -0.003170 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.341793 10.071710 9.390110 2 S 6.978191 10.259766 11.381428 3 Au 8.793810 11.030217 4.599895 4 S 7.697918 11.768678 2.579580 5 Au 9.513055 12.964889 7.021602 6 Au 11.678586 14.293896 8.260373 7 Au 7.016577 13.510297 5.777366 8 Au 7.690765 8.122801 6.970136 9 Au 5.417489 9.382997 8.117579 10 Au 8.520259 5.661126 5.798689 11 Au 12.280102 11.902621 7.068003 12 Au 14.202332 10.759947 8.707746 13 Au 11.601805 14.015002 5.429833 14 Au 14.522681 10.904002 5.894587 15 Au 7.239325 11.061556 6.971146 16 S 3.797377 7.889643 9.097364 17 S 16.558346 10.002587 4.955317 18 Au 12.799471 8.962848 7.049095 19 Au 10.855269 11.341063 9.444360 20 S 11.694264 12.356880 11.464670 21 Au 11.573651 10.604234 4.629170 22 S 12.796530 11.209073 2.622588 23 Au 12.859454 6.414961 8.212731 24 S 11.287923 15.437697 3.506027 25 S 11.289514 16.398991 9.368974 26 Au 10.482126 7.087622 7.026974 27 S 14.847319 5.570720 9.310350 28 Au 12.677753 6.641414 5.398265 29 S 14.117245 6.300262 3.496565 30 S 15.543990 10.020947 10.564302 31 Au 8.476483 5.983052 8.614128 32 S 7.250697 5.060667 10.479323 33 S 6.729380 4.341763 4.876661 34 S 6.812490 15.712253 4.810196 35 Au 10.682015 8.539174 9.434355 36 S 11.244530 7.314818 11.441580 37 Au 9.829423 8.417704 4.597366 38 S 9.661809 7.078983 2.595880 39 Au 7.188248 13.313165 8.590970 40 Au 5.783165 9.403849 5.302100 41 S 4.787680 8.323389 3.391256 42 S 7.010427 14.844408 10.447278 43 Au 5.526426 6.486060 9.800073 44 Au 5.762350 6.329859 4.122783 45 Au 9.151216 15.618770 9.911936 46 Au 9.041256 15.561018 4.133412 47 Au 15.187136 7.796994 9.947545 48 Au 15.331568 8.152977 4.231891 49 Au 10.583273 5.200290 3.685912 50 S 11.650822 3.355591 4.703555 51 Au 10.958693 3.438766 6.942344 52 Au 10.923595 5.305897 10.233130 53 S 10.486050 3.208951 9.231662 54 Au 13.929219 12.920749 3.787376 55 S 15.000670 14.766837 4.795869 56 Au 15.172109 14.190364 7.063112 57 Au 13.604670 13.188708 10.349674 58 S 15.620992 13.911087 9.350930 59 Au 5.600814 11.929792 3.646838 60 S 3.453977 11.933103 4.629754 61 Au 3.772541 12.331276 6.921002 62 Au 5.357964 11.515940 10.210718 63 S 3.739325 12.908173 9.193928 64 Au 10.007726 10.011009 7.017724 65 C 3.006679 8.193497 3.832625 66 C 7.275061 3.467356 3.356699 67 C 3.119351 8.597778 10.652543 68 C 6.765887 3.382082 9.903517 69 C 2.090854 12.375531 9.800742 70 C 2.588942 13.441868 4.038054 71 C 7.605477 10.212567 1.603598 72 C 7.884326 11.514186 12.372526 73 C 5.844465 16.123763 9.823560 74 C 12.160637 16.505429 10.983996 75 C 12.024441 17.047804 4.006170 76 C 5.835746 15.658389 3.255430 77 C 11.544966 12.110029 1.618840 78 C 16.737625 14.795277 4.201806 79 C 15.908088 15.625282 9.948412 80 C 12.292216 10.900687 12.413868 81 C 17.258107 10.421407 10.027336 82 C 14.465579 4.686925 10.875180 83 C 15.127562 4.826501 3.927504 84 C 17.007497 10.886313 3.406806 85 C 11.037720 7.736428 1.567190 86 C 10.908817 1.822945 4.019142 87 C 11.758499 2.035782 9.837903 88 C 9.704259 7.473623 12.437277 89 H 2.544075 7.453480 3.167661 90 H 2.561670 9.183410 3.671880 91 H 2.879165 7.894686 4.879099 92 H 6.384021 3.059768 2.862461 93 H 7.928504 2.646148 3.670943 94 H 7.817998 4.133395 2.677980 95 H 3.916128 8.949053 11.315795 96 H 2.530335 7.814735 11.147606 97 H 2.468271 9.436677 10.380772 98 H 7.679220 2.775171 9.876322 99 H 6.312594 3.415997 8.907183 100 H 6.054826 2.969737 10.630587 101 H 2.110023 12.415896 10.896599 102 H 1.848970 11.363946 9.462375 103 H 1.349724 13.086673 9.413333 104 H 1.556936 13.398570 4.408680 105 H 2.592323 13.422239 2.941711 106 H 3.076550 14.350735 4.402781 107 H 7.138638 9.406373 2.178460 108 H 8.631805 9.926466 1.343422 109 H 7.026749 10.409988 0.692601 110 H 8.294143 12.305255 11.737458 111 H 8.705847 10.990122 12.877527 112 H 7.197373 11.939375 13.113907 113 H 5.817360 16.939647 10.557166 114 H 4.857937 15.649671 9.741543 115 H 6.158950 16.505897 8.846494 116 H 11.798399 17.407680 11.493845 117 H 13.233836 16.600002 10.785494 118 H 11.977374 15.622249 11.603191 119 H 11.642441 17.376348 4.977894 120 H 11.774356 17.785226 3.232920 121 H 13.111092 16.904759 4.059301 122 H 4.789731 15.472614 3.525031 123 H 6.187820 14.869156 2.583606 124 H 5.922780 16.638914 2.769090 125 H 11.043916 11.363770 0.988026 126 H 12.055139 12.846864 0.987301 127 H 10.804328 12.608870 2.252832 128 H 16.719445 14.813602 3.105626 129 H 17.296418 13.924463 4.558394 130 H 17.200497 15.715164 4.581567 131 H 15.129500 16.304341 9.587808 132 H 16.887859 15.950753 9.576309 133 H 15.914441 15.602548 11.044789 134 H 11.415255 10.292096 12.665757 135 H 12.778175 11.258422 13.330033 136 H 12.993652 10.295936 11.829459 137 H 17.345237 11.515291 10.013250 138 H 17.461574 10.018036 9.029265 139 H 17.951610 9.991472 10.760993 140 H 14.260750 3.639922 10.620012 141 H 13.596960 5.121385 11.381515 142 H 15.351186 4.739113 11.521460 143 H 15.452131 4.858927 4.972686 144 H 15.996769 4.804195 3.258303 145 H 14.494639 3.946024 3.762857 146 H 17.337727 11.894982 3.678995 147 H 16.155763 10.951662 2.721423 148 H 17.832567 10.338051 2.933465 149 H 11.994789 7.700841 2.098292 150 H 10.796734 8.778982 1.325048 151 H 11.093601 7.139939 0.648297 152 H 9.817678 1.840289 4.087312 153 H 11.305511 0.974067 4.589662 154 H 11.219552 1.747300 2.969402 155 H 12.767352 2.405564 9.634991 156 H 11.599481 1.077613 9.328359 157 H 11.604835 1.913641 10.917382 158 H 9.739526 8.449727 12.938298 159 H 9.683506 6.669718 13.182988 160 H 8.812545 7.423761 11.803736 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002360 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2142 primitive internals Geometry optimization: predicted energy change is -0.000458 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.078629 Norm of Displacement of Cartesian Coordinates: 0.363565 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 35 -18979.0003351 -0.0031695 0.004016 0.079402 Step 35 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.316953E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.401642E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.794019E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.616238Ha -20.4338276Ha 1.45E-02 16.3m 1 Ef -18978.609976Ha -20.4275657Ha 1.13E-02 16.3m 2 Ef -18978.617662Ha -20.4352519Ha 2.45E-03 16.4m 3 Ef -18978.617013Ha -20.4346030Ha 1.19E-03 16.4m 4 Ef -18978.616905Ha -20.4344953Ha 7.84E-04 16.4m 5 Ef -18978.616869Ha -20.4344592Ha 4.97E-04 16.4m 6 Ef -18978.616876Ha -20.4344655Ha 8.98E-05 16.4m 7 Ef -18978.616895Ha -20.4344851Ha 3.85E-05 16.5m 8 Ef -18978.616900Ha -20.4344898Ha 1.88E-05 16.5m 9 Ef -18978.616901Ha -20.4344914Ha 1.07E-05 16.5m 10 Ef -18978.616902Ha -20.4344922Ha 6.34E-06 16.5m 11 Ef -18978.616903Ha -20.4344931Ha 2.50E-06 16.5m 12 Ef -18978.616904Ha -20.4344935Ha 1.16E-06 16.5m 13 Ef -18978.616904Ha -20.4344937Ha 6.92E-07 16.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16970Ha -4.618eV Energy of Lowest Unoccupied Molecular Orbital: -0.11328Ha -3.082eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.767236 19.024072 17.747259 -0.000037 0.005625 0.001928 df S 13.197720 19.405000 21.511257 0.001078 -0.000528 0.000566 df Au 16.626992 20.854183 8.696265 -0.003831 -0.003765 -0.002284 df S 14.570255 22.272097 4.877372 0.000835 -0.000971 0.000928 df Au 17.976672 24.498214 13.271386 -0.000876 0.006212 -0.000007 df Au 22.067747 27.010636 15.614225 -0.001113 -0.001125 -0.000677 df Au 13.257952 25.525044 10.917299 0.000264 -0.001794 0.000185 df Au 14.537702 15.347178 13.177956 -0.004291 -0.004193 0.000706 df Au 10.240247 17.726737 15.346612 0.001457 0.001683 0.000166 df Au 16.104787 10.695357 10.965022 0.001705 0.001890 -0.000293 df Au 23.206946 22.492809 13.358245 -0.002113 -0.002474 0.000104 df Au 26.843677 20.334746 16.453016 0.005011 0.003363 0.000632 df Au 21.921756 26.481649 10.261823 0.004273 0.002395 0.000015 df Au 27.446233 20.607336 11.139831 -0.002946 0.001160 -0.000133 df Au 13.682097 20.899541 13.178107 0.003199 -0.001934 0.000172 df S 7.179294 14.903797 17.199173 0.001564 -0.001528 -0.000181 df S 31.294502 18.905545 9.365784 -0.000780 -0.001611 -0.000162 df Au 24.190372 16.938487 13.322644 0.006051 -0.002363 0.001186 df Au 20.504659 21.442433 17.849526 0.005216 -0.001738 0.001664 df S 22.074451 23.377810 21.666958 -0.000677 -0.001413 0.000117 df Au 21.874435 20.030901 8.753040 -0.001889 0.004913 -0.002453 df S 24.174894 21.183953 4.959481 -0.000629 -0.000602 -0.000018 df Au 24.307964 12.124247 15.522445 -0.001351 0.003330 -0.001931 df S 21.328194 29.166617 6.624869 -0.001003 -0.000195 -0.000344 df S 21.337326 30.986893 17.713988 -0.000881 -0.000705 0.000365 df Au 19.813064 13.392674 13.283933 -0.001172 0.002890 0.000726 df S 28.065379 10.527903 17.595289 -0.000644 0.000785 0.000975 df Au 23.961606 12.550634 10.204866 0.001524 -0.005758 -0.000156 df S 26.683090 11.904872 6.613045 0.000257 0.000696 -0.000206 df S 29.387800 18.938457 19.955792 -0.001011 -0.000972 0.000237 df Au 16.024804 11.304989 16.284867 0.000186 -0.005119 0.000339 df S 13.707381 9.558128 19.806884 0.000074 0.000477 0.000204 df S 12.718438 8.198551 9.230182 -0.000710 0.001472 -0.000142 df S 12.869336 29.684040 9.086145 0.002122 0.000063 -0.000210 df Au 20.199205 16.138813 17.830805 -0.005677 -0.004356 0.001258 df S 21.206496 13.804544 21.627573 0.001393 0.001571 0.000517 df Au 18.569758 15.902440 8.695164 0.005558 -0.001124 -0.002745 df S 18.253029 13.373607 4.910818 -0.000547 0.001019 0.000589 df Au 13.584699 25.154139 16.237668 -0.005348 0.001755 -0.000064 df Au 10.928573 17.764147 10.029621 -0.005551 0.002473 -0.000988 df S 9.040119 15.717712 6.424538 0.001266 -0.000489 -0.000096 df S 13.247482 28.049253 19.743160 0.001129 0.000106 0.000510 df Au 10.447765 12.251312 18.524926 -0.000083 -0.000110 0.000111 df Au 10.885718 11.953494 7.808429 -0.000214 -0.000232 -0.000182 df Au 17.294073 29.509802 18.730458 0.000154 0.000143 0.000113 df Au 17.082818 29.400273 7.811292 -0.000127 0.000043 -0.000114 df Au 28.711539 14.735592 18.793797 0.000295 -0.000232 0.000283 df Au 28.977054 15.407997 8.001185 -0.000105 0.000057 -0.000102 df Au 19.993432 9.816651 6.959510 -0.000551 -0.000908 -0.001387 df S 22.007416 6.323289 8.871770 0.000762 0.001243 0.000807 df Au 20.703513 6.483195 13.103359 -0.001273 -0.001452 -0.000300 df Au 20.622712 10.010277 19.333504 -0.000664 0.000336 -0.000344 df S 19.816650 6.048271 17.430538 0.000801 0.000753 0.000576 df Au 26.320890 24.413194 7.162804 0.000813 -0.000014 -0.000783 df S 28.348507 27.901404 9.065769 -0.000490 0.000367 0.000582 df Au 28.663200 26.817581 13.352657 0.000102 -0.000336 -0.000059 df Au 25.685144 24.944200 19.556482 0.000113 0.001571 0.001269 df S 29.505764 26.294610 17.677934 -0.000031 -0.000832 -0.000989 df Au 10.606868 22.574895 6.893806 -0.000873 0.001666 -0.002045 df S 6.544600 22.563251 8.740181 0.000696 -0.000659 0.001269 df Au 7.147933 23.315523 13.070186 -0.000222 -0.000645 0.000140 df Au 10.137630 21.780287 19.298309 -0.000568 -0.000290 0.000613 df S 7.080619 24.404157 17.365800 0.000262 0.000571 -0.000708 df Au 18.914206 18.916580 13.265531 -0.000044 0.000587 -0.000022 df C 5.676002 15.473225 7.265041 -0.000028 -0.000124 0.000020 df C 13.740359 6.545501 6.354810 0.000124 -0.000124 0.000084 df C 5.894187 16.237516 20.138303 -0.000017 0.000095 0.000024 df C 12.787070 6.388661 18.714449 0.000058 -0.000017 0.000082 df C 3.969924 23.374443 18.504199 0.000160 0.000240 0.000220 df C 4.884232 25.397908 7.618537 0.000038 -0.000002 -0.000085 df C 14.392936 19.354727 2.999882 0.000119 -0.000410 -0.000233 df C 14.929346 21.779388 23.363936 -0.000110 0.000144 -0.000058 df C 11.045894 30.468307 18.564290 -0.000064 -0.000215 0.000035 df C 22.987055 31.166830 20.765315 0.000212 -0.000137 -0.000098 df C 22.719994 32.209724 7.568087 -0.000041 -0.000019 0.000132 df C 11.026533 29.573139 6.146089 -0.000046 -0.000106 0.000197 df C 21.792569 22.885676 3.083215 0.000155 0.000121 -0.000053 df C 31.628659 27.949551 7.934992 -0.000343 0.000088 -0.000095 df C 30.077334 29.530305 18.801442 0.000020 0.000069 0.000179 df C 23.206664 20.651435 23.494181 -0.000135 -0.000246 0.000224 df C 32.625444 19.697205 18.937245 0.000005 0.000011 0.000071 df C 27.344734 8.863720 20.556002 0.000140 -0.000053 -0.000160 df C 28.589473 9.120274 7.436354 0.000092 0.000085 -0.000078 df C 32.142225 20.575373 6.439276 -0.000013 0.000151 0.000016 df C 20.853932 14.613321 2.966591 0.000016 0.000076 -0.000091 df C 20.594073 3.430913 7.580947 0.000144 0.000019 0.000162 df C 22.243466 3.848483 18.563529 -0.000186 -0.000094 0.000042 df C 18.278840 14.100275 23.483930 -0.000069 0.000117 0.000112 df H 4.800164 14.073635 6.010812 0.000027 -0.000012 0.000064 df H 4.834515 17.343714 6.961524 -0.000019 -0.000002 -0.000081 df H 5.437319 14.910152 9.243065 0.000028 0.000039 0.000011 df H 12.052980 5.779168 5.424137 0.000072 -0.000214 0.000153 df H 14.973648 4.990296 6.944223 0.000227 0.000220 -0.000011 df H 14.765481 7.803275 5.070829 -0.000210 0.000062 -0.000125 df H 7.398339 16.902612 21.392705 -0.000011 -0.000090 0.000033 df H 4.782704 14.755871 21.072276 -0.000065 -0.000029 -0.000021 df H 4.661544 17.821231 19.625557 0.000092 0.000034 -0.000016 df H 14.510877 5.238462 18.663842 0.000049 0.000069 -0.000165 df H 11.932331 6.456451 16.831017 -0.000111 0.000013 0.000060 df H 11.440272 5.610225 20.085726 0.000174 -0.000046 0.000052 df H 3.999023 23.451079 20.575045 0.000193 -0.000006 0.000051 df H 3.528669 21.459176 17.863825 -0.000076 0.000224 -0.000028 df H 2.561521 24.707291 17.767703 0.000066 0.000350 0.000149 df H 2.935092 25.299100 8.320147 -0.000150 -0.000154 -0.000085 df H 4.888871 25.355448 5.546548 0.000065 -0.000122 -0.000034 df H 5.791020 27.125302 8.303248 -0.000150 -0.000243 -0.000010 df H 13.508532 17.817754 4.063877 -0.000080 -0.000018 0.000015 df H 16.333813 18.823004 2.504388 -0.000001 -0.000308 0.000292 df H 13.301039 19.750822 1.282008 0.000210 -0.000173 -0.000033 df H 15.704476 23.266353 22.153100 0.000122 -0.000198 -0.000048 df H 16.483436 20.790943 24.317623 -0.000006 -0.000054 0.000019 df H 13.642371 22.597678 24.766661 0.000038 0.000059 -0.000115 df H 10.998912 32.012067 19.948348 -0.000149 -0.000060 0.000107 df H 9.180451 29.574782 18.414044 0.000018 -0.000083 -0.000258 df H 11.638892 31.185952 16.715873 0.000129 0.000212 0.000112 df H 22.304859 32.866011 21.740554 0.000144 0.000145 -0.000102 df H 25.014641 31.345909 20.387441 0.000006 -0.000145 0.000072 df H 22.640914 29.489932 21.925119 -0.000105 0.000160 -0.000049 df H 21.999695 32.829061 9.406041 -0.000110 0.000091 -0.000141 df H 22.244820 33.602841 6.107674 0.000106 -0.000012 -0.000069 df H 24.773664 31.940364 7.665544 0.000024 -0.000044 0.000128 df H 9.048670 29.225030 6.654173 0.000044 -0.000227 -0.000023 df H 11.692448 28.076597 4.882632 0.000172 0.000206 -0.000099 df H 11.194010 31.422732 5.220877 -0.000250 0.000027 0.000163 df H 20.839096 21.476937 1.895226 0.000027 0.000017 -0.000195 df H 22.745466 24.283345 1.886944 -0.000144 0.000136 0.000147 df H 20.400718 23.822666 4.293961 -0.000256 -0.000180 0.000146 df H 31.588486 27.985802 5.863391 -0.000068 -0.000033 -0.000034 df H 32.683405 26.302159 8.604625 0.000020 0.000162 0.000053 df H 32.507748 29.686100 8.651936 -0.000095 0.000183 -0.000127 df H 28.617210 30.827585 18.122924 0.000284 -0.000123 -0.000086 df H 31.933028 30.125930 18.092206 0.000254 -0.000163 0.000214 df H 30.095653 29.487177 20.873476 -0.000265 -0.000043 0.000019 df H 21.549622 19.505758 23.980232 0.000078 -0.000220 -0.000366 df H 24.116989 21.354737 25.219193 -0.000056 -0.000259 0.000076 df H 24.537240 19.499720 22.407129 0.000228 -0.000007 0.000019 df H 32.790179 21.764395 18.915207 -0.000039 0.000029 -0.000228 df H 33.008049 18.939207 17.049310 0.000062 -0.000214 0.000021 df H 33.937695 18.882111 20.320146 -0.000020 0.000169 0.000060 df H 26.956306 6.884923 20.077888 -0.000030 -0.000074 -0.000044 df H 25.704194 9.687731 21.512031 0.000041 0.000035 0.000047 df H 29.018968 8.963565 21.776085 0.000007 -0.000060 -0.000039 df H 29.200630 9.185532 9.412113 -0.000091 -0.000029 0.000002 df H 30.233709 9.073822 6.174123 0.000021 0.000055 0.000037 df H 27.393310 7.456119 7.127856 0.000020 0.000009 -0.000068 df H 32.769350 22.480532 6.953589 -0.000221 0.000125 -0.000014 df H 30.531007 20.701070 5.146289 0.000097 -0.000193 -0.000078 df H 33.699179 19.537948 5.542951 0.000152 0.000072 0.000073 df H 22.661962 14.545506 3.970902 0.000102 -0.000127 -0.000048 df H 20.400329 16.583219 2.506103 0.000129 0.000162 0.000248 df H 20.958897 13.483862 1.231625 -0.000071 0.000220 -0.000093 df H 18.532648 3.467973 7.719244 0.000055 0.000121 -0.000301 df H 21.344753 1.824518 8.655138 -0.000059 0.000032 0.000114 df H 21.171610 3.286973 5.594535 0.000321 -0.000021 0.000066 df H 24.143298 4.559829 18.168912 -0.000234 0.000127 0.000349 df H 21.951990 2.035395 17.602442 0.000046 0.000099 -0.000135 df H 21.968344 3.615986 20.605273 -0.000487 -0.000250 -0.000068 df H 18.335786 15.941745 24.436808 -0.000072 -0.000010 0.000080 df H 18.226965 12.577611 24.888937 -0.000245 -0.000000 -0.000078 df H 16.603959 14.009118 22.272334 -0.000068 0.000162 -0.000116 df binding energy -20.8187124Ha -566.50623eV -13064.200kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4114693Ha Electrostatic = -1.6592753Ha Exchange-correlation = 7.3303286Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3842187Ha ===================== Total DFT-D energy = -18979.0011224Ha Total Energy Binding E Time Iter Ef -18979.001122Ha -20.8187124Ha 16.7m 15 Df binding energy extrapolated to T=0K -20.8187124 Ha -566.50623 eV Evaluating last optimization step: Predicted energy change = -0.000458 Ha Actual energy change = -0.000787 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.343662 10.067105 9.391445 2 S 6.983932 10.268684 11.383267 3 Au 8.798625 11.035558 4.601865 4 S 7.710247 11.785886 2.580994 5 Au 9.512845 12.963897 7.022915 6 Au 11.677749 14.293413 8.262692 7 Au 7.015806 13.507271 5.777186 8 Au 7.693021 8.121377 6.973474 9 Au 5.418905 9.380585 8.121077 10 Au 8.522286 5.659739 5.802440 11 Au 12.280587 11.902682 7.068879 12 Au 14.205062 10.760684 8.706561 13 Au 11.600494 14.013485 5.430323 14 Au 14.523921 10.904932 5.894945 15 Au 7.240254 11.059561 6.973554 16 S 3.799119 7.886750 9.101410 17 S 16.560337 10.004384 4.956159 18 Au 12.800994 8.963461 7.050040 19 Au 10.850598 11.346847 9.445563 20 S 11.681297 12.371004 11.465661 21 Au 11.575453 10.599897 4.631909 22 S 12.792803 11.210065 2.624445 23 Au 12.863220 6.415875 8.214124 24 S 11.286394 15.434309 3.505730 25 S 11.291227 16.397558 9.373839 26 Au 10.484622 7.087098 7.029554 27 S 14.851559 5.571126 9.311026 28 Au 12.679936 6.641510 5.400183 29 S 14.120083 6.299787 3.499473 30 S 15.551354 10.021800 10.560151 31 Au 8.479961 5.982342 8.617581 32 S 7.253633 5.057943 10.481352 33 S 6.730307 4.338486 4.884402 34 S 6.810159 15.708117 4.808181 35 Au 10.688959 8.540292 9.435656 36 S 11.221994 7.305050 11.444819 37 Au 9.826693 8.415209 4.601282 38 S 9.659087 7.077008 2.598693 39 Au 7.188713 13.310997 8.592604 40 Au 5.783152 9.400382 5.307447 41 S 4.783825 8.317455 3.399719 42 S 7.010266 14.843025 10.447631 43 Au 5.528719 6.483115 9.802969 44 Au 5.760474 6.325516 4.132043 45 Au 9.151630 15.615915 9.911732 46 Au 9.039838 15.557954 4.133558 47 Au 15.193492 7.797739 9.945249 48 Au 15.333997 8.153561 4.234045 49 Au 10.580068 5.194748 3.682814 50 S 11.645823 3.346140 4.694738 51 Au 10.955827 3.430759 6.933999 52 Au 10.913069 5.297211 10.230850 53 S 10.486520 3.200607 9.223844 54 Au 13.928415 12.918906 3.790393 55 S 15.001384 14.764787 4.797398 56 Au 15.167912 14.191252 7.065922 57 Au 13.591993 13.199902 10.348845 58 S 15.613778 13.914508 9.354760 59 Au 5.612913 11.946120 3.648045 60 S 3.463253 11.939958 4.625105 61 Au 3.782523 12.338043 6.916444 62 Au 5.364603 11.525632 10.212225 63 S 3.746902 12.914124 9.189586 64 Au 10.008967 10.010223 7.019817 65 C 3.003611 8.188078 3.844494 66 C 7.271085 3.463730 3.362821 67 C 3.119069 8.592524 10.656731 68 C 6.766626 3.380734 9.903260 69 C 2.100793 12.369222 9.792000 70 C 2.584624 13.439994 4.031556 71 C 7.616414 10.242081 1.587469 72 C 7.900269 11.525156 12.363662 73 C 5.845235 16.123134 9.823799 74 C 12.164226 16.492776 10.988531 75 C 12.022903 17.044652 4.004859 76 C 5.834990 15.649431 3.252370 77 C 11.532131 12.110578 1.631567 78 C 16.737166 14.790265 4.199017 79 C 15.916240 15.626765 9.949294 80 C 12.280438 10.928269 12.432585 81 C 17.264642 10.423312 10.021158 82 C 14.470210 4.690478 10.877768 83 C 15.128897 4.826241 3.935149 84 C 17.008933 10.888018 3.407518 85 C 11.035425 7.733036 1.569852 86 C 10.897914 1.815561 4.011664 87 C 11.770735 2.036530 9.823397 88 C 9.672745 7.461544 12.427160 89 H 2.540137 7.447447 3.180785 90 H 2.558315 9.177898 3.683880 91 H 2.877305 7.890112 4.891219 92 H 6.378162 3.058204 2.870330 93 H 7.923713 2.640751 3.674724 94 H 7.813556 4.129315 2.683367 95 H 3.915032 8.944477 11.320532 96 H 2.530898 7.808471 11.150968 97 H 2.466783 9.430589 10.385397 98 H 7.678826 2.772075 9.876480 99 H 6.314317 3.416607 8.906590 100 H 6.053931 2.968803 10.628909 101 H 2.116192 12.409777 10.887845 102 H 1.867291 11.355707 9.453129 103 H 1.355499 13.074535 9.402263 104 H 1.553184 13.387707 4.402832 105 H 2.587079 13.417525 2.935107 106 H 3.064476 14.354092 4.393889 107 H 7.148407 9.428750 2.150511 108 H 8.643481 9.960704 1.325265 109 H 7.038607 10.451685 0.678409 110 H 8.310451 12.312024 11.722916 111 H 8.722659 11.002093 12.868332 112 H 7.219232 11.958176 13.105953 113 H 5.820374 16.940056 10.556211 114 H 4.858085 15.650300 9.744292 115 H 6.159036 16.502895 8.845659 116 H 11.803223 17.391944 11.504606 117 H 13.237178 16.587541 10.788569 118 H 11.981056 15.605400 11.602273 119 H 11.641737 17.372391 4.977463 120 H 11.771452 17.781858 3.232042 121 H 13.109658 16.902113 4.056431 122 H 4.788350 15.465220 3.521237 123 H 6.187377 14.857495 2.583778 124 H 5.923615 16.628194 2.762769 125 H 11.027574 11.365106 1.002910 126 H 12.036382 12.850193 0.998528 127 H 10.795595 12.606412 2.272266 128 H 16.715907 14.809448 3.102773 129 H 17.295313 13.918503 4.553372 130 H 17.202360 15.709208 4.578407 131 H 15.143575 16.313256 9.590239 132 H 16.898231 15.941956 9.573983 133 H 15.925934 15.603942 11.045768 134 H 11.403569 10.322003 12.689792 135 H 12.762161 11.300440 13.345422 136 H 12.984548 10.318808 11.857342 137 H 17.351815 11.517222 10.009496 138 H 17.467107 10.022197 9.022106 139 H 17.959055 9.991983 10.752958 140 H 14.264663 3.643345 10.624761 141 H 13.602074 5.126526 11.383677 142 H 15.356177 4.743314 11.523408 143 H 15.452308 4.860774 4.980676 144 H 15.998990 4.801660 3.267205 145 H 14.495915 3.945608 3.771899 146 H 17.340793 11.896185 3.679681 147 H 16.156313 10.954534 2.723299 148 H 17.832837 10.339037 2.933204 149 H 11.992194 7.697150 2.101311 150 H 10.795389 8.775462 1.326173 151 H 11.090971 7.135353 0.651748 152 H 9.807055 1.835173 4.084848 153 H 11.295157 0.965493 4.580102 154 H 11.203534 1.739391 2.960500 155 H 12.776083 2.412957 9.614574 156 H 11.616493 1.077084 9.314811 157 H 11.625147 1.913497 10.903841 158 H 9.702880 8.436008 12.931402 159 H 9.645294 6.655785 13.170658 160 H 8.786437 7.413306 11.786011 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001290 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.252957 Norm of Displacement of Cartesian Coordinates: 0.898174 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 36 -18979.0011224 -0.0007873 0.003814 0.202787 Step 36 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.787343E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.381404E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.202787E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.614176Ha -20.4317661Ha 1.46E-02 16.8m 1 Ef -18978.611154Ha -20.4287436Ha 1.14E-02 16.9m 2 Ef -18978.618856Ha -20.4364463Ha 2.50E-03 16.9m 3 Ef -18978.618206Ha -20.4357956Ha 1.19E-03 16.9m 4 Ef -18978.618082Ha -20.4356721Ha 7.11E-04 16.9m 5 Ef -18978.618050Ha -20.4356398Ha 3.77E-04 16.9m 6 Ef -18978.618066Ha -20.4356556Ha 9.31E-05 17.0m 7 Ef -18978.618082Ha -20.4356721Ha 4.33E-05 17.0m 8 Ef -18978.618089Ha -20.4356792Ha 2.20E-05 17.0m 9 Ef -18978.618091Ha -20.4356809Ha 1.20E-05 17.0m 10 Ef -18978.618092Ha -20.4356819Ha 6.18E-06 17.0m 11 Ef -18978.618092Ha -20.4356819Ha 2.70E-06 17.1m 12 Ef -18978.618092Ha -20.4356819Ha 1.52E-06 17.1m 13 Ef -18978.618092Ha -20.4356819Ha 8.57E-07 17.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16991Ha -4.624eV Energy of Lowest Unoccupied Molecular Orbital: -0.11339Ha -3.086eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.774653 18.988953 17.755085 0.000083 0.005677 0.002155 df S 13.224736 19.439402 21.520244 0.000511 -0.000916 -0.000096 df Au 16.658223 20.887396 8.711667 -0.003561 -0.002729 -0.002197 df S 14.628840 22.350289 4.890351 0.001409 -0.001695 0.000025 df Au 17.977092 24.492354 13.279841 -0.000803 0.006064 -0.000035 df Au 22.064072 27.009088 15.626618 -0.000926 -0.001198 -0.000017 df Au 13.256508 25.511251 10.918739 0.000033 -0.001991 -0.000668 df Au 14.549124 15.342028 13.198087 -0.004304 -0.004197 0.000649 df Au 10.248286 17.717393 15.369638 0.001480 0.001605 -0.000310 df Au 16.112556 10.689301 10.986829 0.001459 0.002121 0.000109 df Au 23.209982 22.492350 13.365656 -0.002120 -0.002324 -0.000038 df Au 26.857674 20.338669 16.449653 0.004875 0.003075 -0.000137 df Au 21.915724 26.473412 10.267297 0.004131 0.002296 -0.000262 df Au 27.453257 20.609972 11.143441 -0.002872 0.001174 -0.000090 df Au 13.688700 20.891086 13.192973 0.003079 -0.001796 0.000403 df S 7.188196 14.893278 17.225361 0.001499 -0.001474 0.000013 df S 31.306240 18.911403 9.373941 -0.000705 -0.001389 -0.000239 df Au 24.197436 16.941403 13.331151 0.006143 -0.002310 0.001064 df Au 20.473917 21.477255 17.854393 0.004635 -0.001017 0.001685 df S 22.017005 23.445150 21.667789 -0.000695 -0.002281 0.000835 df Au 21.889970 19.994916 8.771108 -0.001941 0.005046 -0.002669 df S 24.161518 21.172670 4.971328 -0.000416 -0.000409 0.000170 df Au 24.324260 12.128967 15.538382 -0.001117 0.003322 -0.002232 df S 21.322482 29.150468 6.628258 -0.000930 -0.000322 -0.000267 df S 21.346200 30.983301 17.737858 -0.000588 -0.000613 0.000530 df Au 19.824495 13.389817 13.301753 -0.001272 0.002941 0.000448 df S 28.081564 10.529622 17.610995 -0.000393 0.000761 0.000987 df Au 23.970496 12.550749 10.219241 0.001845 -0.005409 -0.000031 df S 26.695477 11.900013 6.633924 0.000240 0.000771 -0.000437 df S 29.426527 18.945399 19.936162 -0.000566 -0.001313 0.000212 df Au 16.037018 11.302679 16.301942 0.000609 -0.004878 0.000824 df S 13.714456 9.531305 19.808230 0.000468 0.000761 0.000148 df S 12.719663 8.183619 9.271919 -0.000732 0.001527 -0.000219 df S 12.859880 29.667910 9.083178 0.002037 -0.000182 -0.000071 df Au 20.249439 16.155837 17.842576 -0.005262 -0.004348 0.001133 df S 21.101592 13.758017 21.640284 0.000679 0.001106 0.000534 df Au 18.546315 15.890455 8.721863 0.005672 -0.001835 -0.002340 df S 18.233135 13.372461 4.926411 -0.000467 0.000853 0.000522 df Au 13.588779 25.146405 16.245796 -0.005544 0.001401 0.000594 df Au 10.931441 17.750288 10.059357 -0.005232 0.002196 -0.000116 df S 9.023454 15.694326 6.469575 0.000910 -0.001021 -0.000137 df S 13.245956 28.048745 19.741294 0.000920 -0.000079 0.000259 df Au 10.455329 12.231437 18.537417 -0.000133 -0.000191 0.000094 df Au 10.875776 11.935831 7.858189 -0.000279 -0.000235 -0.000102 df Au 17.297061 29.496385 18.726390 0.000026 -0.000181 -0.000223 df Au 17.077677 29.387518 7.817603 0.000024 0.000127 -0.000010 df Au 28.744152 14.741017 18.786503 0.000263 -0.000297 0.000369 df Au 28.989083 15.408081 8.017624 -0.000077 0.000043 -0.000031 df Au 19.974559 9.797412 6.941826 -0.000478 -0.001178 -0.001783 df S 21.982622 6.284390 8.821020 0.000804 0.001221 0.000952 df Au 20.698591 6.452634 13.057568 -0.001262 -0.001647 -0.000340 df Au 20.588284 9.970935 19.315515 -0.001004 0.000071 -0.000557 df S 19.841461 6.008260 17.389254 0.000416 0.000892 0.000492 df Au 26.316349 24.395614 7.173828 0.000944 -0.000318 -0.000403 df S 28.347678 27.886323 9.066488 -0.000444 0.000342 0.000698 df Au 28.645843 26.810166 13.357073 -0.000242 -0.000340 0.000100 df Au 25.642332 24.978037 19.556862 -0.000598 0.001824 0.001049 df S 29.479845 26.294222 17.685442 0.000008 -0.000279 -0.000682 df Au 10.653683 22.616013 6.889826 -0.000345 0.002383 -0.001535 df S 6.582627 22.575339 8.717169 0.000671 -0.000140 0.001110 df Au 7.192999 23.327555 13.047227 -0.000318 -0.000896 0.000328 df Au 10.167741 21.808811 19.298375 -0.000563 0.000266 0.000523 df S 7.114190 24.416808 17.343123 0.000779 0.000921 -0.000745 df Au 18.920949 18.912385 13.279142 -0.000196 0.000574 -0.000017 df C 5.663483 15.451344 7.326388 -0.000005 -0.000127 0.000152 df C 13.714465 6.528209 6.388065 0.000032 -0.000039 -0.000003 df C 5.903022 16.211634 20.170846 -0.000284 -0.000142 0.000058 df C 12.794061 6.370178 18.690265 -0.000035 0.000049 0.000058 df C 4.010027 23.344512 18.460242 0.000317 0.000140 0.000101 df C 4.880672 25.385594 7.597895 -0.000291 -0.000189 0.000068 df C 14.444944 19.492385 2.933550 0.000115 -0.000367 0.000280 df C 15.005236 21.823917 23.318761 0.000152 -0.000537 0.000208 df C 11.049710 30.468993 18.555609 -0.000266 -0.000177 -0.000036 df C 22.987665 31.131331 20.795346 0.000369 -0.000088 -0.000198 df C 22.715347 32.193276 7.569606 0.000061 0.000037 -0.000208 df C 11.025222 29.546136 6.137062 -0.000002 -0.000270 0.000110 df C 21.745617 22.871065 3.134859 -0.000589 -0.000118 -0.000029 df C 31.625328 27.931988 7.925093 0.000057 -0.000356 -0.000265 df C 30.104237 29.524756 18.790642 -0.000117 0.000071 -0.000107 df C 23.148634 20.774602 23.567233 0.000464 -0.000246 -0.000227 df C 32.658282 19.711831 18.904435 0.000108 -0.000017 -0.000006 df C 27.353143 8.890541 20.584403 0.000209 -0.000298 -0.000198 df C 28.598253 9.117542 7.476142 -0.000072 0.000070 -0.000140 df C 32.152884 20.576141 6.444662 0.000122 0.000102 0.000020 df C 20.837436 14.606270 2.983918 0.000100 0.000015 -0.000028 df C 20.526087 3.406142 7.544087 0.000256 0.000118 0.000100 df C 22.319109 3.848137 18.491006 -0.000358 -0.000029 0.000076 df C 18.122308 14.057914 23.412078 -0.000202 0.000063 0.000366 df H 4.783016 14.050104 6.076877 0.000071 -0.000099 0.000025 df H 4.820650 17.321650 7.025809 -0.000001 -0.000006 0.000029 df H 5.431902 14.889769 9.305315 -0.000063 0.000094 -0.000141 df H 12.016057 5.779042 5.463548 0.000134 -0.000239 0.000148 df H 14.936714 4.959308 6.966463 0.000411 0.000003 -0.000023 df H 14.743691 7.780538 5.102319 -0.000293 0.000048 -0.000088 df H 7.407614 16.875626 21.425168 -0.000013 -0.000144 -0.000020 df H 4.797109 14.723735 21.100536 -0.000063 0.000078 -0.000079 df H 4.664524 17.793563 19.667177 0.000122 -0.000059 -0.000010 df H 14.514465 5.214187 18.645409 0.000061 -0.000017 -0.000130 df H 11.952394 6.451671 16.801605 -0.000132 -0.000017 0.000178 df H 11.434910 5.586759 20.046273 0.000156 -0.000092 -0.000023 df H 4.019175 23.428959 20.530980 0.000172 0.000039 0.000014 df H 3.604024 21.420371 17.822637 -0.000096 0.000176 0.000027 df H 2.587713 24.651991 17.707158 0.000177 0.000204 0.000194 df H 2.936496 25.258958 8.308183 -0.000217 -0.000191 -0.000177 df H 4.875184 25.336312 5.525643 0.000018 -0.000197 -0.000143 df H 5.765823 27.129188 8.272975 -0.000000 0.000057 0.000075 df H 13.559829 17.923076 3.947448 -0.000049 0.000374 -0.000530 df H 16.387121 18.983654 2.419456 0.000123 0.000282 0.000442 df H 13.350526 19.946526 1.231062 -0.000179 0.000041 -0.000219 df H 15.780369 23.289114 22.079205 0.000397 0.000427 -0.000202 df H 16.563577 20.838917 24.269087 0.000173 0.000249 0.000121 df H 13.747300 22.679467 24.725874 0.000279 0.000280 -0.000179 df H 11.016856 32.022635 19.928301 -0.000149 -0.000116 0.000114 df H 9.180379 29.582070 18.424006 0.000157 -0.000023 -0.000178 df H 11.636509 31.167521 16.698290 0.000180 0.000113 0.000204 df H 22.299933 32.817208 21.789429 0.000081 0.000108 -0.000081 df H 25.015169 31.317721 20.419984 -0.000041 -0.000180 -0.000061 df H 22.642870 29.439666 21.936369 -0.000150 -0.000165 0.000160 df H 22.002467 32.806025 9.413647 -0.000277 0.000035 0.000175 df H 22.231027 33.588137 6.114647 0.000167 -0.000169 -0.000007 df H 24.769647 31.926190 7.656206 -0.000035 -0.000015 0.000058 df H 9.043257 29.212809 6.641621 -0.000161 -0.000280 -0.000010 df H 11.686309 28.035505 4.887339 0.000156 0.000132 -0.000164 df H 11.207931 31.387712 5.198747 -0.000199 0.000034 0.000117 df H 20.776196 21.461959 1.961787 -0.000033 0.000122 0.000081 df H 22.677401 24.273258 1.927090 -0.000113 0.000208 0.000275 df H 20.372029 23.804315 4.367218 -0.000038 -0.000275 -0.000031 df H 31.575362 27.977154 5.853514 -0.000134 -0.000005 -0.000181 df H 32.678949 26.281028 8.584218 -0.000135 0.000436 -0.000093 df H 32.508452 29.664796 8.646823 -0.000112 0.000269 -0.000033 df H 28.658116 30.844201 18.124090 0.000488 0.000027 -0.000137 df H 31.960957 30.088472 18.058469 0.000272 -0.000274 0.000138 df H 30.147954 29.484369 20.862784 -0.000127 -0.000232 0.000128 df H 21.490738 19.644832 24.086054 -0.000071 0.000250 -0.000297 df H 24.049116 21.539335 25.271415 -0.000267 0.000260 0.000198 df H 24.482884 19.596719 22.516143 -0.000298 0.000425 0.000249 df H 32.821708 21.779268 18.899156 0.000012 0.000040 -0.000195 df H 33.033103 18.969442 17.009281 0.000110 -0.000139 0.000144 df H 33.977660 18.887478 20.274471 -0.000094 0.000206 -0.000018 df H 26.958507 6.910233 20.121995 0.000112 0.000231 0.000019 df H 25.714507 9.728075 21.532080 -0.000009 0.000065 0.000017 df H 29.026831 8.994507 21.804578 -0.000016 -0.000068 -0.000099 df H 29.208482 9.192953 9.452136 -0.000034 -0.000087 0.000078 df H 30.244236 9.061761 6.216304 0.000039 0.000010 0.000049 df H 27.402022 7.452170 7.176024 0.000143 0.000042 0.000031 df H 32.793602 22.477132 6.957013 -0.000168 0.000134 -0.000035 df H 30.536926 20.711692 5.158311 0.000022 -0.000201 -0.000037 df H 33.700692 19.530968 5.542651 0.000089 0.000165 0.000134 df H 22.642608 14.540502 3.992717 -0.000029 -0.000186 -0.000086 df H 20.386488 16.574254 2.512746 0.000171 0.000186 0.000150 df H 20.945199 13.469020 1.254342 -0.000108 0.000209 -0.000023 df H 18.467681 3.459545 7.720623 -0.000114 0.000080 -0.000360 df H 21.281708 1.791619 8.602766 -0.000079 -0.000022 0.000193 df H 21.065332 3.259704 5.547256 0.000176 -0.000120 0.000039 df H 24.203032 4.583606 18.062380 -0.000127 -0.000075 0.000408 df H 22.039572 2.027774 17.539595 0.000169 0.000075 -0.000245 df H 22.086366 3.618488 20.538435 -0.000353 -0.000202 -0.000080 df H 18.158704 15.894137 24.375053 -0.000257 -0.000178 0.000141 df H 18.024178 12.528994 24.807622 -0.000204 0.000126 -0.000084 df H 16.480976 13.980389 22.154309 -0.000202 0.000133 -0.000193 df binding energy -20.8204975Ha -566.55481eV -13065.320kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4521708Ha Electrostatic = -1.6201937Ha Exchange-correlation = 7.3307602Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3848156Ha ===================== Total DFT-D energy = -18979.0029076Ha Total Energy Binding E Time Iter Ef -18979.002908Ha -20.8204975Ha 17.2m 15 Df binding energy extrapolated to T=0K -20.8204975 Ha -566.55481 eV Evaluating last optimization step: Predicted energy change = -0.001290 Ha Actual energy change = -0.001785 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.347587 10.048521 9.395587 2 S 6.998229 10.286889 11.388023 3 Au 8.815152 11.053134 4.610016 4 S 7.741249 11.827263 2.587862 5 Au 9.513067 12.960795 7.027389 6 Au 11.675804 14.292594 8.269250 7 Au 7.015042 13.499973 5.777948 8 Au 7.699065 8.118652 6.984127 9 Au 5.423159 9.375641 8.133262 10 Au 8.526397 5.656535 5.813980 11 Au 12.282193 11.902439 7.072800 12 Au 14.212469 10.762760 8.704782 13 Au 11.597302 14.009126 5.433220 14 Au 14.527638 10.906327 5.896855 15 Au 7.243748 11.055087 6.981421 16 S 3.803829 7.881183 9.115269 17 S 16.566549 10.007484 4.960476 18 Au 12.804732 8.965005 7.054541 19 Au 10.834331 11.365274 9.448138 20 S 11.650898 12.406639 11.466100 21 Au 11.583673 10.580854 4.641470 22 S 12.785725 11.204094 2.630713 23 Au 12.871844 6.418373 8.222557 24 S 11.283371 15.425763 3.507523 25 S 11.295923 16.395657 9.386470 26 Au 10.490671 7.085586 7.038984 27 S 14.860124 5.572036 9.319337 28 Au 12.684640 6.641571 5.407789 29 S 14.126638 6.297216 3.510521 30 S 15.571847 10.025473 10.549762 31 Au 8.486425 5.981120 8.626616 32 S 7.257378 5.043749 10.482064 33 S 6.730956 4.330584 4.906488 34 S 6.805156 15.699582 4.806611 35 Au 10.715541 8.549301 9.441885 36 S 11.166482 7.280429 11.451545 37 Au 9.814287 8.408867 4.615411 38 S 9.648559 7.076402 2.606944 39 Au 7.190872 13.306904 8.596905 40 Au 5.784669 9.393048 5.323182 41 S 4.775006 8.305079 3.423552 42 S 7.009458 14.842757 10.446643 43 Au 5.532722 6.472597 9.809579 44 Au 5.755213 6.316170 4.158375 45 Au 9.153210 15.608815 9.909579 46 Au 9.037117 15.551205 4.136897 47 Au 15.210750 7.800610 9.941389 48 Au 15.340362 8.153605 4.242744 49 Au 10.570081 5.184567 3.673456 50 S 11.632703 3.325556 4.667883 51 Au 10.953223 3.414587 6.909768 52 Au 10.894851 5.276392 10.221330 53 S 10.499649 3.179434 9.201997 54 Au 13.926012 12.909603 3.796226 55 S 15.000945 14.756807 4.797779 56 Au 15.158727 14.187329 7.068259 57 Au 13.569337 13.217808 10.349045 58 S 15.600062 13.914303 9.358733 59 Au 5.637686 11.967879 3.645939 60 S 3.483376 11.946355 4.612927 61 Au 3.806371 12.344410 6.904295 62 Au 5.380537 11.540726 10.212260 63 S 3.764667 12.920818 9.177585 64 Au 10.012535 10.008003 7.027019 65 C 2.996986 8.176499 3.876958 66 C 7.257382 3.454580 3.380419 67 C 3.123745 8.578827 10.673952 68 C 6.770326 3.370953 9.890463 69 C 2.122015 12.353384 9.768739 70 C 2.582740 13.433478 4.020633 71 C 7.643935 10.314926 1.552368 72 C 7.940429 11.548719 12.339757 73 C 5.847255 16.123497 9.819205 74 C 12.164548 16.473991 11.004423 75 C 12.020444 17.035948 4.005663 76 C 5.834296 15.635142 3.247594 77 C 11.507285 12.102847 1.658896 78 C 16.735403 14.780972 4.193778 79 C 15.930476 15.623828 9.943579 80 C 12.249730 10.993446 12.471243 81 C 17.282018 10.431052 10.003796 82 C 14.474660 4.704672 10.892797 83 C 15.133544 4.824796 3.956204 84 C 17.014574 10.888425 3.410368 85 C 11.026696 7.729305 1.579022 86 C 10.861938 1.802453 3.992159 87 C 11.810764 2.036346 9.785019 88 C 9.589912 7.439128 12.389138 89 H 2.531063 7.434995 3.215745 90 H 2.550978 9.166223 3.717898 91 H 2.874439 7.879327 4.924160 92 H 6.358624 3.058137 2.891185 93 H 7.904169 2.624353 3.686494 94 H 7.802025 4.117283 2.700031 95 H 3.919941 8.930197 11.337711 96 H 2.538521 7.791465 11.165923 97 H 2.468360 9.415948 10.407422 98 H 7.680724 2.759229 9.866725 99 H 6.324935 3.414077 8.891026 100 H 6.051094 2.956386 10.608031 101 H 2.126856 12.398071 10.864527 102 H 1.907167 11.335172 9.431333 103 H 1.369359 13.045272 9.370224 104 H 1.553927 13.366465 4.396501 105 H 2.579836 13.407399 2.924044 106 H 3.051142 14.356148 4.377870 107 H 7.175552 9.484484 2.088900 108 H 8.671691 10.045717 1.280321 109 H 7.064794 10.555247 0.651450 110 H 8.350612 12.324068 11.683812 111 H 8.765067 11.027480 12.842648 112 H 7.274758 12.001457 13.084369 113 H 5.829869 16.945649 10.545603 114 H 4.858047 15.654157 9.749564 115 H 6.157776 16.493142 8.836355 116 H 11.800616 17.366119 11.530469 117 H 13.237458 16.572624 10.805790 118 H 11.982091 15.578800 11.608227 119 H 11.643204 17.360201 4.981488 120 H 11.764153 17.774077 3.235732 121 H 13.107533 16.894612 4.051490 122 H 4.785486 15.458753 3.514595 123 H 6.184129 14.835751 2.586268 124 H 5.930981 16.609662 2.751058 125 H 10.994289 11.357180 1.038133 126 H 12.000364 12.844855 1.019772 127 H 10.780413 12.596701 2.311032 128 H 16.708962 14.804872 3.097546 129 H 17.292955 13.907321 4.542572 130 H 17.202732 15.697934 4.575702 131 H 15.165222 16.322048 9.590855 132 H 16.913010 15.922134 9.556130 133 H 15.953610 15.602456 11.040110 134 H 11.372409 10.395597 12.745791 135 H 12.726244 11.398125 13.373057 136 H 12.955784 10.370137 11.915030 137 H 17.368500 11.525092 10.001002 138 H 17.480365 10.038196 9.000924 139 H 17.980204 9.994823 10.728788 140 H 14.265827 3.656738 10.648101 141 H 13.607531 5.147876 11.394286 142 H 15.360338 4.759688 11.538486 143 H 15.456463 4.864701 5.001855 144 H 16.004561 4.795277 3.289526 145 H 14.500525 3.943519 3.797389 146 H 17.353627 11.894386 3.681493 147 H 16.159445 10.960155 2.729661 148 H 17.833638 10.335343 2.933045 149 H 11.981952 7.694503 2.112855 150 H 10.788065 8.770717 1.329688 151 H 11.083722 7.127498 0.663769 152 H 9.772676 1.830712 4.085578 153 H 11.261795 0.948084 4.552388 154 H 11.147294 1.724961 2.935481 155 H 12.807693 2.425540 9.558200 156 H 11.662839 1.073052 9.281554 157 H 11.687602 1.914821 10.868472 158 H 9.609172 8.410815 12.898723 159 H 9.537984 6.630058 13.127628 160 H 8.721357 7.398103 11.723555 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001245 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2141 primitive internals Geometry optimization: predicted energy change is -0.000399 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.071110 Norm of Displacement of Cartesian Coordinates: 0.302885 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 37 -18979.0029076 -0.0017852 0.003739 0.058746 Step 37 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.178516E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.373887E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.587459E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.617883Ha -20.4354734Ha 1.45E-02 17.3m 1 Ef -18978.611583Ha -20.4291733Ha 1.13E-02 17.3m 2 Ef -18978.619264Ha -20.4368537Ha 2.45E-03 17.4m 3 Ef -18978.618622Ha -20.4362121Ha 1.19E-03 17.4m 4 Ef -18978.618511Ha -20.4361012Ha 7.80E-04 17.4m 5 Ef -18978.618477Ha -20.4360669Ha 5.05E-04 17.4m 6 Ef -18978.618482Ha -20.4360724Ha 9.01E-05 17.4m 7 Ef -18978.618502Ha -20.4360923Ha 3.83E-05 17.5m 8 Ef -18978.618507Ha -20.4360967Ha 1.85E-05 17.5m 9 Ef -18978.618508Ha -20.4360982Ha 1.07E-05 17.5m 10 Ef -18978.618509Ha -20.4360991Ha 6.23E-06 17.5m 11 Ef -18978.618510Ha -20.4361001Ha 2.46E-06 17.5m 12 Ef -18978.618511Ha -20.4361007Ha 1.09E-06 17.5m 13 Ef -18978.618511Ha -20.4361008Ha 6.53E-07 17.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17001Ha -4.626eV Energy of Lowest Unoccupied Molecular Orbital: -0.11343Ha -3.087eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.770616 18.979656 17.753847 -0.000276 0.005593 0.002086 df S 13.218160 19.425705 21.518883 0.000707 -0.000698 0.000110 df Au 16.659899 20.891518 8.715119 -0.003609 -0.002947 -0.002194 df S 14.614935 22.335023 4.895163 0.001422 -0.001336 0.000250 df Au 17.977503 24.491967 13.280128 -0.000834 0.006110 -0.000048 df Au 22.064327 27.010146 15.624279 -0.001121 -0.001224 -0.000469 df Au 13.257750 25.514646 10.921146 0.000326 -0.001874 -0.000058 df Au 14.546726 15.344804 13.197497 -0.004278 -0.004229 0.000707 df Au 10.246816 17.720537 15.371048 0.001393 0.001696 0.000016 df Au 16.108010 10.691359 10.984388 0.001403 0.002079 0.000237 df Au 23.209387 22.491416 13.366107 -0.002146 -0.002369 0.000137 df Au 26.856066 20.337717 16.449735 0.004898 0.003209 0.000144 df Au 21.915513 26.474073 10.268831 0.004039 0.002301 -0.000111 df Au 27.451746 20.607854 11.141458 -0.002844 0.001126 -0.000190 df Au 13.688816 20.893553 13.193336 0.003125 -0.001824 0.000282 df S 7.185762 14.897507 17.226093 0.001515 -0.001474 -0.000034 df S 31.304384 18.908249 9.372021 -0.000658 -0.001409 -0.000186 df Au 24.195578 16.940523 13.330676 0.006084 -0.002224 0.001050 df Au 20.469772 21.478864 17.851046 0.004883 -0.001222 0.001741 df S 22.032545 23.433112 21.662243 -0.000926 -0.001837 0.000462 df Au 21.894416 19.984890 8.771689 -0.001796 0.004732 -0.002585 df S 24.167587 21.159705 4.970426 -0.000624 -0.000597 0.000121 df Au 24.319823 12.127986 15.541959 -0.001175 0.003161 -0.001905 df S 21.323230 29.154223 6.632271 -0.000905 -0.000314 -0.000270 df S 21.345234 30.987344 17.732897 -0.000615 -0.000577 0.000577 df Au 19.821594 13.389618 13.301772 -0.001193 0.002846 0.000373 df S 28.075203 10.528468 17.617283 -0.000381 0.000757 0.000973 df Au 23.966153 12.550688 10.218477 0.001727 -0.005379 -0.000302 df S 26.689831 11.898871 6.633087 0.000082 0.000713 -0.000343 df S 29.424525 18.946301 19.936117 -0.000623 -0.001157 0.000184 df Au 16.029137 11.303673 16.296721 0.000259 -0.004632 0.000387 df S 13.704054 9.518920 19.794851 0.000094 0.000660 0.000154 df S 12.714261 8.188028 9.267112 -0.000767 0.001350 -0.000186 df S 12.861648 29.674979 9.091291 0.002017 -0.000055 -0.000102 df Au 20.262564 16.162572 17.843261 -0.005050 -0.004152 0.001332 df S 21.126299 13.769996 21.642184 0.000549 0.001187 0.000803 df Au 18.534510 15.894539 8.723091 0.005564 -0.001600 -0.002465 df S 18.251469 13.380924 4.923187 -0.000402 0.000949 0.000638 df Au 13.589082 25.150582 16.244171 -0.005314 0.001521 0.000277 df Au 10.932399 17.755785 10.057863 -0.005207 0.002335 -0.000417 df S 9.025579 15.704727 6.465453 0.000881 -0.000754 0.000035 df S 13.244551 28.056785 19.736302 0.001040 0.000096 0.000356 df Au 10.448765 12.226844 18.530568 -0.000112 -0.000092 0.000152 df Au 10.880008 11.946236 7.854012 -0.000146 -0.000170 -0.000119 df Au 17.295921 29.501959 18.721176 0.000056 -0.000186 -0.000136 df Au 17.078437 29.392295 7.822395 -0.000012 0.000123 -0.000061 df Au 28.737038 14.743050 18.784249 0.000179 -0.000225 0.000259 df Au 28.985081 15.406074 8.016462 -0.000061 0.000040 -0.000025 df Au 19.980935 9.804178 6.945913 -0.000440 -0.001234 -0.001760 df S 21.979792 6.289532 8.831667 0.000941 0.001270 0.001012 df Au 20.704400 6.465114 13.070467 -0.001424 -0.001482 -0.000388 df Au 20.611084 9.980188 19.323222 -0.000473 0.000196 -0.000507 df S 19.862288 6.014146 17.404363 0.000886 0.000699 0.000468 df Au 26.316028 24.391219 7.166453 0.000794 -0.000229 -0.000519 df S 28.343952 27.884362 9.058225 -0.000510 0.000224 0.000497 df Au 28.651356 26.802224 13.346455 0.000022 -0.000237 0.000012 df Au 25.665980 24.956844 19.558412 0.000118 0.001419 0.001419 df S 29.492724 26.282080 17.672982 -0.000085 -0.000611 -0.000904 df Au 10.633182 22.580604 6.884337 -0.000970 0.001374 -0.002183 df S 6.567493 22.557954 8.722812 0.000691 -0.000367 0.001216 df Au 7.178998 23.308607 13.053275 -0.000327 -0.000759 0.000225 df Au 10.157737 21.788792 19.295232 -0.000468 -0.000191 0.000352 df S 7.100567 24.400209 17.349098 0.000577 0.000628 -0.000565 df Au 18.920027 18.912391 13.278953 -0.000169 0.000623 -0.000091 df C 5.664623 15.459268 7.316651 -0.000015 0.000009 -0.000006 df C 13.709697 6.533475 6.383146 0.000099 -0.000108 0.000049 df C 5.910918 16.216869 20.175527 -0.000150 -0.000055 -0.000004 df C 12.792054 6.360578 18.662100 0.000069 0.000055 0.000045 df C 3.989435 23.349593 18.467601 0.000142 0.000145 0.000108 df C 4.896472 25.389233 7.609940 -0.000211 -0.000189 0.000054 df C 14.440714 19.459559 2.961948 -0.000026 0.000084 0.000057 df C 14.983553 21.812235 23.327223 0.000189 -0.000166 0.000087 df C 11.049014 30.473351 18.541468 -0.000165 -0.000193 -0.000033 df C 22.974806 31.152304 20.795883 0.000195 0.000013 -0.000126 df C 22.717090 32.196084 7.575846 0.000001 -0.000013 0.000022 df C 11.026528 29.566117 6.145013 -0.000066 -0.000093 0.000093 df C 21.768129 22.860098 3.115089 -0.000263 0.000123 -0.000042 df C 31.624799 27.937784 7.927451 0.000010 -0.000003 -0.000154 df C 30.087410 29.517811 18.780358 0.000084 -0.000118 0.000008 df C 23.157382 20.738979 23.534793 0.000141 0.000051 -0.000129 df C 32.654399 19.714408 18.900546 0.000053 0.000080 0.000029 df C 27.337187 8.896850 20.592758 -0.000020 -0.000124 -0.000191 df C 28.596809 9.116939 7.467391 0.000013 0.000085 -0.000081 df C 32.147387 20.573697 6.442085 0.000043 0.000151 0.000067 df C 20.868375 14.621241 3.001570 -0.000030 0.000105 -0.000106 df C 20.505387 3.417316 7.561152 0.000206 0.000140 0.000106 df C 22.334335 3.844000 18.498042 -0.000198 -0.000149 0.000085 df C 18.154016 14.072482 23.422164 -0.000235 0.000038 0.000230 df H 4.786186 14.059554 6.063919 0.000027 -0.000088 0.000007 df H 4.821324 17.329408 7.017334 -0.000003 -0.000047 0.000001 df H 5.431526 14.894433 9.294790 -0.000006 0.000047 -0.000029 df H 12.010582 5.791832 5.453658 0.000089 -0.000254 0.000149 df H 14.924225 4.959623 6.963237 0.000366 0.000102 0.000029 df H 14.747107 7.783328 5.101381 -0.000269 0.000072 -0.000149 df H 7.419856 16.877725 21.426400 -0.000001 -0.000128 0.000012 df H 4.805524 14.729645 21.107263 -0.000056 0.000027 -0.000067 df H 4.673214 17.801181 19.676565 0.000084 -0.000011 -0.000007 df H 14.514512 5.207562 18.619288 0.000061 -0.000028 -0.000157 df H 11.957589 6.447797 16.770377 -0.000104 -0.000036 0.000159 df H 11.429060 5.570573 20.010663 0.000113 -0.000100 0.000049 df H 3.998326 23.439634 20.538164 0.000164 0.000089 0.000020 df H 3.572260 21.426706 17.834080 -0.000023 0.000258 -0.000009 df H 2.575792 24.664598 17.710423 0.000075 0.000288 0.000186 df H 2.952294 25.284229 8.322938 -0.000023 -0.000193 -0.000136 df H 4.888310 25.345945 5.537807 0.000054 -0.000110 -0.000067 df H 5.802185 27.120851 8.287564 -0.000071 0.000008 -0.000002 df H 13.566075 17.895809 3.995649 -0.000164 0.000036 -0.000113 df H 16.381620 18.950069 2.442958 0.000058 0.000049 0.000256 df H 13.339161 19.892656 1.259380 0.000108 -0.000023 -0.000035 df H 15.754783 23.282336 22.092601 0.000229 0.000124 -0.000101 df H 16.542336 20.827734 24.277160 0.000070 0.000072 0.000036 df H 13.717447 22.656722 24.733880 0.000147 0.000221 -0.000110 df H 11.016632 32.032527 19.907888 -0.000141 -0.000092 0.000117 df H 9.179304 29.586093 18.414094 0.000094 -0.000050 -0.000202 df H 11.634375 31.164534 16.680780 0.000149 0.000152 0.000170 df H 22.278853 32.840418 21.780345 0.000096 0.000114 -0.000032 df H 25.003521 31.342499 20.428437 -0.000032 -0.000131 -0.000033 df H 22.629719 29.465139 21.942516 -0.000143 -0.000003 0.000091 df H 22.007369 32.807630 9.420921 -0.000169 0.000047 -0.000005 df H 22.230884 33.593146 6.123202 0.000126 -0.000074 -0.000052 df H 24.771483 31.928682 7.659913 -0.000026 -0.000013 0.000087 df H 9.043937 29.238595 6.649476 -0.000028 -0.000244 0.000001 df H 11.682320 28.055591 4.892457 0.000152 0.000138 -0.000150 df H 11.215400 31.408991 5.210542 -0.000230 0.000061 0.000104 df H 20.799749 21.449270 1.942774 0.000035 0.000023 0.000035 df H 22.712036 24.252167 1.904941 -0.000135 0.000183 0.000188 df H 20.391757 23.805383 4.335721 -0.000073 -0.000214 -0.000024 df H 31.581676 27.985739 5.856097 -0.000161 0.000009 -0.000051 df H 32.678703 26.286773 8.588073 -0.000061 0.000248 0.000025 df H 32.503164 29.670633 8.654179 -0.000123 0.000210 -0.000088 df H 28.623077 30.820091 18.118537 0.000206 0.000068 -0.000201 df H 31.934999 30.104662 18.044139 0.000192 -0.000264 0.000249 df H 30.136836 29.478430 20.852181 -0.000111 -0.000113 0.000051 df H 21.498143 19.611058 24.054840 -0.000052 -0.000003 -0.000163 df H 24.073747 21.480589 25.240190 -0.000250 0.000075 0.000086 df H 24.479707 19.561738 22.465682 0.000053 0.000130 0.000036 df H 32.816932 21.781879 18.899526 -0.000025 0.000036 -0.000183 df H 33.025283 18.975983 17.002869 0.000066 -0.000166 0.000053 df H 33.976545 18.887487 20.266675 -0.000050 0.000179 0.000038 df H 26.940961 6.915372 20.134287 0.000047 0.000021 -0.000004 df H 25.697250 9.738187 21.534544 0.000027 0.000030 -0.000000 df H 29.007906 9.002042 21.817169 -0.000006 -0.000035 -0.000077 df H 29.212170 9.190972 9.441739 -0.000008 -0.000055 0.000047 df H 30.239522 9.064525 6.202988 0.000082 0.000025 0.000003 df H 27.400497 7.451286 7.167624 0.000061 0.000012 -0.000015 df H 32.791805 22.473142 6.955040 -0.000195 0.000074 -0.000044 df H 30.529441 20.713193 5.158561 0.000030 -0.000173 -0.000065 df H 33.691946 19.526982 5.536019 0.000105 0.000130 0.000087 df H 22.665770 14.560510 4.025149 0.000151 -0.000178 0.000005 df H 20.415912 16.587932 2.527174 0.000191 0.000149 0.000171 df H 20.994075 13.484755 1.272610 -0.000057 0.000203 -0.000054 df H 18.448231 3.481088 7.746714 -0.000107 0.000071 -0.000359 df H 21.256843 1.799270 8.617174 -0.000131 -0.000001 0.000174 df H 21.036269 3.268169 5.562312 0.000199 -0.000089 0.000033 df H 24.219319 4.570885 18.059861 -0.000157 0.000049 0.000395 df H 22.039895 2.024286 17.549625 -0.000014 -0.000016 -0.000246 df H 22.108628 3.617361 20.546781 -0.000412 -0.000238 -0.000025 df H 18.196835 15.911913 24.379125 -0.000049 -0.000030 0.000037 df H 18.062262 12.546361 24.821380 -0.000165 0.000014 -0.000127 df H 16.508397 13.991934 22.170749 -0.000073 0.000139 -0.000092 df binding energy -20.8211734Ha -566.57320eV -13065.745kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.4833429Ha Electrostatic = -1.5893465Ha Exchange-correlation = 7.3306663Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3850726Ha ===================== Total DFT-D energy = -18979.0035835Ha Total Energy Binding E Time Iter Ef -18979.003583Ha -20.8211734Ha 17.7m 15 Df binding energy extrapolated to T=0K -20.8211734 Ha -566.57320 eV Evaluating last optimization step: Predicted energy change = -0.000399 Ha Actual energy change = -0.000676 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.345451 10.043601 9.394931 2 S 6.994749 10.279640 11.387302 3 Au 8.816039 11.055315 4.611842 4 S 7.733890 11.819185 2.590409 5 Au 9.513285 12.960591 7.027541 6 Au 11.675939 14.293154 8.268012 7 Au 7.015699 13.501769 5.779221 8 Au 7.697796 8.120121 6.983814 9 Au 5.422382 9.377304 8.134008 10 Au 8.523992 5.657623 5.812688 11 Au 12.281879 11.901945 7.073039 12 Au 14.211618 10.762257 8.704825 13 Au 11.597190 14.009476 5.434031 14 Au 14.526839 10.905207 5.895806 15 Au 7.243810 11.056392 6.981613 16 S 3.802542 7.883421 9.115656 17 S 16.565567 10.005814 4.959460 18 Au 12.803748 8.964539 7.054290 19 Au 10.832137 11.366126 9.446367 20 S 11.659121 12.400269 11.463165 21 Au 11.586026 10.575548 4.641778 22 S 12.788936 11.197234 2.630236 23 Au 12.869496 6.417854 8.224451 24 S 11.283767 15.427750 3.509647 25 S 11.295411 16.397796 9.383845 26 Au 10.489136 7.085481 7.038995 27 S 14.856758 5.571425 9.322665 28 Au 12.682342 6.641538 5.407385 29 S 14.123651 6.296611 3.510078 30 S 15.570788 10.025950 10.549739 31 Au 8.482254 5.981646 8.623853 32 S 7.251873 5.037196 10.474984 33 S 6.728097 4.332918 4.903944 34 S 6.806091 15.703323 4.810904 35 Au 10.722487 8.552865 9.442247 36 S 11.179556 7.286768 11.452551 37 Au 9.808040 8.411028 4.616061 38 S 9.658261 7.080880 2.605238 39 Au 7.191033 13.309115 8.596045 40 Au 5.785176 9.395957 5.322392 41 S 4.776131 8.310584 3.421371 42 S 7.008715 14.847011 10.444001 43 Au 5.529248 6.470167 9.805954 44 Au 5.757452 6.321676 4.156164 45 Au 9.152607 15.611764 9.906820 46 Au 9.037520 15.553733 4.139433 47 Au 15.206985 7.801686 9.940197 48 Au 15.338245 8.152543 4.242129 49 Au 10.573455 5.188148 3.675619 50 S 11.631205 3.328277 4.673517 51 Au 10.956297 3.421191 6.916593 52 Au 10.906916 5.281288 10.225409 53 S 10.510670 3.182549 9.209992 54 Au 13.925842 12.907277 3.792324 55 S 14.998974 14.755769 4.793406 56 Au 15.161645 14.183126 7.062640 57 Au 13.581852 13.206593 10.349866 58 S 15.606878 13.907878 9.352139 59 Au 5.626838 11.949141 3.643034 60 S 3.475368 11.937155 4.615914 61 Au 3.798962 12.334383 6.907496 62 Au 5.375243 11.530132 10.210597 63 S 3.757458 12.912034 9.180747 64 Au 10.012047 10.008006 7.026920 65 C 2.997589 8.180692 3.871805 66 C 7.254859 3.457366 3.377816 67 C 3.127923 8.581598 10.676429 68 C 6.769263 3.365873 9.875558 69 C 2.111118 12.356072 9.772633 70 C 2.591102 13.435403 4.027007 71 C 7.641697 10.297555 1.567395 72 C 7.928955 11.542538 12.344235 73 C 5.846887 16.125803 9.811723 74 C 12.157744 16.485090 11.004708 75 C 12.021366 17.037434 4.008965 76 C 5.834987 15.645715 3.251801 77 C 11.519198 12.097043 1.648434 78 C 16.735123 14.784039 4.195026 79 C 15.921572 15.620153 9.938137 80 C 12.254359 10.974595 12.454076 81 C 17.279964 10.432416 10.001738 82 C 14.466217 4.708010 10.897218 83 C 15.132779 4.824476 3.951573 84 C 17.011664 10.887132 3.409004 85 C 11.043068 7.737227 1.588363 86 C 10.850984 1.808366 4.001189 87 C 11.818821 2.034157 9.788742 88 C 9.606691 7.446837 12.394475 89 H 2.532741 7.439996 3.208888 90 H 2.551335 9.170328 3.713413 91 H 2.874240 7.881794 4.918591 92 H 6.355726 3.064905 2.885952 93 H 7.897560 2.624520 3.684786 94 H 7.803833 4.118760 2.699535 95 H 3.926418 8.931307 11.338363 96 H 2.542974 7.794593 11.169483 97 H 2.472958 9.419979 10.412390 98 H 7.680749 2.755723 9.852903 99 H 6.327684 3.412027 8.874501 100 H 6.047998 2.947820 10.589187 101 H 2.115823 12.403720 10.868329 102 H 1.890358 11.338525 9.437389 103 H 1.363051 13.051943 9.371952 104 H 1.562287 13.379838 4.404309 105 H 2.586782 13.412497 2.930481 106 H 3.070384 14.351736 4.385590 107 H 7.178858 9.470054 2.114407 108 H 8.668780 10.027945 1.292757 109 H 7.058780 10.526740 0.666435 110 H 8.337072 12.320482 11.690901 111 H 8.753827 11.021562 12.846920 112 H 7.258960 11.989421 13.088606 113 H 5.829750 16.950883 10.534800 114 H 4.857479 15.656286 9.744319 115 H 6.156646 16.491561 8.827089 116 H 11.789461 17.378401 11.525662 117 H 13.231294 16.585736 10.810264 118 H 11.975131 15.592280 11.611479 119 H 11.645798 17.361050 4.985337 120 H 11.764077 17.776727 3.240259 121 H 13.108504 16.895931 4.053451 122 H 4.785845 15.472398 3.518751 123 H 6.182018 14.846379 2.588977 124 H 5.934934 16.620922 2.757300 125 H 11.006753 11.350465 1.028072 126 H 12.018692 12.833694 1.008051 127 H 10.790853 12.597266 2.294365 128 H 16.712303 14.809415 3.098913 129 H 17.292825 13.910361 4.544613 130 H 17.199933 15.701023 4.579595 131 H 15.146680 16.309290 9.587917 132 H 16.899274 15.930701 9.548547 133 H 15.947727 15.599313 11.034499 134 H 11.376327 10.377725 12.729273 135 H 12.739279 11.367038 13.356534 136 H 12.954103 10.351626 11.888327 137 H 17.365972 11.526474 10.001198 138 H 17.476227 10.041658 8.997531 139 H 17.979613 9.994828 10.724663 140 H 14.256543 3.659457 10.654606 141 H 13.598399 5.153227 11.395590 142 H 15.350323 4.763675 11.545149 143 H 15.458415 4.863653 4.996353 144 H 16.002066 4.796740 3.282480 145 H 14.499719 3.943051 3.792943 146 H 17.352676 11.892275 3.680449 147 H 16.155484 10.960950 2.729793 148 H 17.829010 10.333234 2.929535 149 H 11.994209 7.705090 2.130017 150 H 10.803636 8.777956 1.337323 151 H 11.109586 7.135825 0.673436 152 H 9.762384 1.842113 4.099385 153 H 11.248637 0.952132 4.560012 154 H 11.131914 1.729440 2.943449 155 H 12.816312 2.418808 9.556867 156 H 11.663010 1.071206 9.286861 157 H 11.699382 1.914225 10.872888 158 H 9.629350 8.420221 12.900877 159 H 9.558138 6.639248 13.134909 160 H 8.735868 7.404212 11.732255 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001008 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.233920 Norm of Displacement of Cartesian Coordinates: 0.736490 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 38 -18979.0035835 -0.0006759 0.003520 0.145476 Step 38 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.675892E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.352039E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.145476E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.615488Ha -20.4330778Ha 1.46E-02 17.7m 1 Ef -18978.612179Ha -20.4297691Ha 1.14E-02 17.8m 2 Ef -18978.619870Ha -20.4374595Ha 2.49E-03 17.8m 3 Ef -18978.619240Ha -20.4368297Ha 1.20E-03 17.8m 4 Ef -18978.619110Ha -20.4367002Ha 7.00E-04 17.8m 5 Ef -18978.619082Ha -20.4366723Ha 3.94E-04 17.8m 6 Ef -18978.619097Ha -20.4366870Ha 9.26E-05 17.9m 7 Ef -18978.619115Ha -20.4367045Ha 4.17E-05 17.9m 8 Ef -18978.619121Ha -20.4367105Ha 2.10E-05 17.9m 9 Ef -18978.619122Ha -20.4367121Ha 1.15E-05 17.9m 10 Ef -18978.619123Ha -20.4367131Ha 6.14E-06 17.9m 11 Ef -18978.619123Ha -20.4367134Ha 2.60E-06 18.0m 12 Ef -18978.619124Ha -20.4367135Ha 1.39E-06 18.0m 13 Ef -18978.619124Ha -20.4367136Ha 8.22E-07 18.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17033Ha -4.635eV Energy of Lowest Unoccupied Molecular Orbital: -0.11360Ha -3.091eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.759175 18.940044 17.748294 -0.001042 0.005186 0.001877 df S 13.205266 19.395960 21.514481 0.001286 -0.000248 0.000637 df Au 16.672165 20.912487 8.727619 -0.003787 -0.003414 -0.002292 df S 14.592649 22.315980 4.913176 0.001040 -0.000502 0.000999 df Au 17.976528 24.487953 13.281188 -0.000856 0.006095 -0.000105 df Au 22.060981 27.010899 15.620642 -0.001419 -0.001346 -0.001231 df Au 13.258911 25.519396 10.923918 0.000661 -0.001907 0.000740 df Au 14.541550 15.350557 13.195225 -0.004223 -0.004258 0.000842 df Au 10.243013 17.724833 15.374997 0.001182 0.001737 0.000652 df Au 16.097921 10.696196 10.973562 0.001298 0.001980 0.000407 df Au 23.206203 22.487507 13.368372 -0.002253 -0.002486 0.000585 df Au 26.851178 20.333967 16.449435 0.004818 0.003382 0.000749 df Au 21.912217 26.473171 10.273973 0.003738 0.002253 0.000228 df Au 27.447129 20.602054 11.136679 -0.002753 0.000929 -0.000328 df Au 13.688844 20.896991 13.193673 0.003280 -0.001820 -0.000149 df S 7.179891 14.904034 17.228668 0.001533 -0.001565 -0.000165 df S 31.301491 18.900409 9.371622 -0.000535 -0.001428 -0.000074 df Au 24.189703 16.937693 13.329278 0.005919 -0.001948 0.000961 df Au 20.446150 21.489998 17.839620 0.005486 -0.001772 0.001930 df S 22.059560 23.410812 21.643651 -0.001237 -0.000711 -0.000445 df Au 21.910800 19.947713 8.776876 -0.001422 0.003929 -0.002388 df S 24.179822 21.126117 4.970336 -0.001072 -0.000918 0.000008 df Au 24.309181 12.123965 15.552490 -0.001244 0.002813 -0.001237 df S 21.323892 29.161044 6.644085 -0.000776 -0.000319 -0.000240 df S 21.342395 30.994581 17.725531 -0.000603 -0.000491 0.000672 df Au 19.814886 13.387273 13.301989 -0.000997 0.002492 0.000224 df S 28.060554 10.524914 17.635389 -0.000437 0.000729 0.000970 df Au 23.955875 12.549962 10.218090 0.001435 -0.005282 -0.000973 df S 26.679674 11.893860 6.636324 -0.000193 0.000599 -0.000076 df S 29.422062 18.948628 19.933359 -0.000682 -0.000882 0.000125 df Au 16.009934 11.305028 16.280382 -0.000398 -0.004117 -0.000493 df S 13.676869 9.475172 19.749862 -0.000585 0.000429 0.000150 df S 12.701822 8.198347 9.249887 -0.000801 0.000878 -0.000147 df S 12.862285 29.688461 9.108116 0.001882 0.000107 -0.000206 df Au 20.310462 16.185740 17.843105 -0.004350 -0.003464 0.001899 df S 21.186745 13.800219 21.644632 0.000196 0.001480 0.001309 df Au 18.488135 15.907050 8.727630 0.005230 -0.000966 -0.002857 df S 18.292848 13.399783 4.919395 -0.000144 0.001108 0.000919 df Au 13.587943 25.157988 16.238646 -0.004800 0.001711 -0.000334 df Au 10.935608 17.766894 10.053924 -0.005009 0.002618 -0.001062 df S 9.030658 15.730777 6.454031 0.000703 -0.000346 0.000409 df S 13.236012 28.076317 19.719365 0.001240 0.000363 0.000528 df Au 10.431560 12.206015 18.506958 -0.000076 0.000042 0.000229 df Au 10.895818 11.975010 7.842465 0.000302 0.000046 -0.000214 df Au 17.290160 29.514831 18.708912 0.000124 -0.000174 0.000081 df Au 17.078238 29.401480 7.834679 -0.000117 0.000098 -0.000182 df Au 28.717497 14.750009 18.773325 -0.000098 -0.000023 -0.000029 df Au 28.977100 15.400661 8.018182 -0.000065 0.000094 -0.000031 df Au 19.989801 9.819119 6.961786 -0.000575 -0.001277 -0.001476 df S 21.968414 6.301688 8.862762 0.001142 0.001393 0.001091 df Au 20.705440 6.501011 13.103811 -0.001682 -0.001217 -0.000448 df Au 20.653496 10.002573 19.347044 0.000475 0.000364 -0.000268 df S 19.893833 6.033241 17.441198 0.001661 0.000406 0.000355 df Au 26.314468 24.381259 7.144774 0.000590 0.000048 -0.000909 df S 28.336705 27.880447 9.030975 -0.000695 0.000123 0.000218 df Au 28.657491 26.791970 13.316374 0.000510 -0.000145 -0.000252 df Au 25.702203 24.925432 19.548827 0.001180 0.001006 0.001879 df S 29.509917 26.268557 17.640864 -0.000309 -0.001197 -0.001346 df Au 10.603973 22.536228 6.891714 -0.001723 0.000205 -0.002849 df S 6.546464 22.535935 8.746157 0.000764 -0.000862 0.001354 df Au 7.153008 23.280758 13.079336 -0.000278 -0.000513 0.000032 df Au 10.134427 21.754360 19.300481 -0.000354 -0.000841 0.000269 df S 7.066333 24.371218 17.376707 0.000148 0.000151 -0.000307 df Au 18.917276 18.910570 13.278599 -0.000112 0.000819 -0.000279 df C 5.668227 15.476554 7.293946 -0.000042 0.000257 -0.000383 df C 13.690853 6.550925 6.360277 0.000311 -0.000225 0.000176 df C 5.935100 16.225616 20.189922 0.000111 0.000161 -0.000179 df C 12.784325 6.331578 18.561798 0.000368 0.000072 0.000069 df C 3.944518 23.349982 18.493186 -0.000131 0.000171 0.000202 df C 4.929012 25.401923 7.643122 0.000234 -0.000085 -0.000058 df C 14.442038 19.394557 3.042343 -0.000002 0.000467 -0.000136 df C 14.938870 21.788920 23.338892 0.000065 0.000733 -0.000126 df C 11.045251 30.484454 18.497542 0.000109 -0.000129 -0.000034 df C 22.944307 31.184903 20.801591 -0.000191 0.000105 0.000068 df C 22.720747 32.200674 7.591954 -0.000131 -0.000099 0.000451 df C 11.030196 29.603730 6.159414 -0.000168 0.000140 0.000063 df C 21.810566 22.827376 3.079395 0.000576 0.000415 -0.000066 df C 31.624410 27.934945 7.922597 -0.000222 0.000674 0.000073 df C 30.045324 29.512044 18.758569 0.000215 -0.000599 0.000240 df C 23.169251 20.655872 23.443066 -0.000461 0.000417 0.000001 df C 32.648209 19.716980 18.888651 -0.000033 0.000257 0.000113 df C 27.315086 8.918748 20.623924 -0.000375 0.000164 -0.000175 df C 28.590304 9.111621 7.460298 0.000241 0.000086 0.000066 df C 32.141449 20.563975 6.439718 -0.000112 0.000205 0.000122 df C 20.940090 14.661254 3.053963 -0.000189 0.000361 -0.000313 df C 20.457858 3.437743 7.614849 -0.000011 -0.000005 0.000092 df C 22.368734 3.852815 18.504892 -0.000035 -0.000464 -0.000134 df C 18.232012 14.112690 23.443684 -0.000201 -0.000087 -0.000097 df H 4.794773 14.081552 6.032531 -0.000048 -0.000038 -0.000008 df H 4.823046 17.346385 6.999685 -0.000007 -0.000116 -0.000070 df H 5.432208 14.901922 9.269575 0.000104 -0.000057 0.000205 df H 11.986414 5.839874 5.416222 -0.000004 -0.000323 0.000192 df H 14.878251 4.956689 6.937193 0.000054 0.000431 0.000071 df H 14.754279 7.794243 5.093353 -0.000223 0.000103 -0.000235 df H 7.456566 16.879200 21.429751 0.000015 -0.000084 0.000102 df H 4.832474 14.740476 21.128915 -0.000024 -0.000054 -0.000022 df H 4.698668 17.815746 19.704572 0.000002 0.000128 0.000006 df H 14.510572 5.184157 18.524382 0.000098 0.000019 -0.000192 df H 11.974299 6.445322 16.660324 -0.000136 -0.000089 0.000054 df H 11.406112 5.521088 19.882762 0.000065 -0.000067 0.000178 df H 3.948418 23.451838 20.563408 0.000139 0.000139 0.000057 df H 3.513751 21.427437 17.868423 0.000077 0.000364 -0.000028 df H 2.544468 24.673242 17.723731 -0.000092 0.000448 0.000098 df H 2.985220 25.335918 8.361885 0.000154 -0.000235 -0.000045 df H 4.915542 25.367761 5.571335 0.000110 0.000026 0.000088 df H 5.870820 27.111527 8.324015 -0.000348 -0.000150 -0.000144 df H 13.597967 17.846275 4.127213 -0.000324 -0.000436 0.000691 df H 16.379462 18.884320 2.509032 -0.000084 -0.000633 -0.000196 df H 13.318474 19.771504 1.341871 0.000638 0.000060 0.000125 df H 15.697371 23.269363 22.112142 -0.000108 -0.000561 0.000054 df H 16.501528 20.808570 24.286337 -0.000177 -0.000308 -0.000168 df H 13.656307 22.607960 24.745819 -0.000112 0.000031 -0.000003 df H 11.017469 32.060928 19.843950 -0.000135 -0.000071 0.000117 df H 9.173118 29.598912 18.385203 -0.000089 -0.000142 -0.000255 df H 11.626041 31.150912 16.625967 0.000071 0.000225 0.000085 df H 22.228699 32.873565 21.770371 0.000109 0.000087 0.000002 df H 24.975893 31.385400 20.453671 0.000049 -0.000059 0.000037 df H 22.598495 29.502956 21.953524 -0.000109 0.000359 -0.000109 df H 22.021508 32.808082 9.441241 0.000053 0.000091 -0.000377 df H 22.227068 33.603551 6.146637 0.000036 0.000123 -0.000118 df H 24.775582 31.932694 7.666296 0.000022 -0.000020 0.000151 df H 9.044438 29.295932 6.660840 0.000250 -0.000165 -0.000011 df H 11.672725 28.087711 4.906901 0.000118 0.000146 -0.000068 df H 11.239979 31.445930 5.228647 -0.000266 0.000103 0.000130 df H 20.839478 21.413752 1.911399 0.000103 -0.000154 -0.000153 df H 22.778443 24.195347 1.860601 -0.000174 0.000122 0.000016 df H 20.432566 23.800905 4.277849 -0.000302 0.000006 0.000094 df H 31.597587 27.988522 5.851637 -0.000147 0.000016 0.000182 df H 32.671281 26.278943 8.586031 0.000130 -0.000157 0.000216 df H 32.501175 29.663314 8.659965 -0.000138 0.000030 -0.000226 df H 28.541561 30.778546 18.116029 0.000029 -0.000007 -0.000105 df H 31.869969 30.150270 18.008830 -0.000002 0.000020 0.000380 df H 30.113479 29.469101 20.829446 -0.000098 0.000142 -0.000089 df H 21.506394 19.534938 23.968784 0.000061 -0.000631 0.000081 df H 24.131749 21.335113 25.147981 -0.000337 -0.000393 -0.000159 df H 24.455200 19.480810 22.324068 0.000633 -0.000433 -0.000342 df H 32.812540 21.784100 18.903675 -0.000129 -0.000001 -0.000158 df H 33.008017 18.992886 16.983091 -0.000022 -0.000199 -0.000101 df H 33.976128 18.877808 20.242398 0.000060 0.000102 0.000149 df H 26.915306 6.933252 20.182025 -0.000064 -0.000298 -0.000053 df H 25.674842 9.769474 21.556327 0.000087 -0.000057 -0.000028 df H 28.983728 9.032399 21.851429 0.000079 0.000020 0.000081 df H 29.213998 9.185404 9.431612 0.000006 0.000053 -0.000073 df H 30.227263 9.062442 6.188351 0.000092 0.000069 -0.000052 df H 27.391748 7.446662 7.161942 -0.000131 -0.000078 -0.000133 df H 32.800495 22.457877 6.954138 -0.000245 0.000025 -0.000026 df H 30.519704 20.717600 5.162459 0.000061 -0.000122 -0.000121 df H 33.675363 19.508652 5.525069 0.000130 0.000040 -0.000014 df H 22.714557 14.623191 4.118212 0.000442 -0.000170 0.000126 df H 20.476465 16.621389 2.565348 0.000226 0.000058 0.000236 df H 21.118750 13.522964 1.330623 0.000040 0.000194 -0.000007 df H 18.405086 3.520979 7.829970 0.000126 0.000165 -0.000246 df H 21.208376 1.815487 8.664666 -0.000223 0.000033 0.000143 df H 20.963256 3.281415 5.610155 0.000290 -0.000011 0.000031 df H 24.249650 4.566013 18.028820 -0.000231 0.000206 0.000387 df H 22.042934 2.031173 17.571141 -0.000302 0.000049 -0.000147 df H 22.176455 3.637455 20.558586 -0.000512 -0.000272 0.000060 df H 18.288959 15.959559 24.386099 0.000396 0.000229 -0.000201 df H 18.155300 12.594676 24.853037 -0.000047 -0.000197 -0.000196 df H 16.576006 14.024462 22.207532 0.000187 0.000159 0.000083 df binding energy -20.8227181Ha -566.61523eV -13066.714kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.6004635Ha Electrostatic = -1.4742949Ha Exchange-correlation = 7.3321224Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3860044Ha ===================== Total DFT-D energy = -18979.0051281Ha Total Energy Binding E Time Iter Ef -18979.005128Ha -20.8227181Ha 18.1m 15 Df binding energy extrapolated to T=0K -20.8227181 Ha -566.61523 eV Evaluating last optimization step: Predicted energy change = -0.001008 Ha Actual energy change = -0.001545 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.339396 10.022640 9.391993 2 S 6.987926 10.263900 11.384973 3 Au 8.822530 11.066412 4.618457 4 S 7.722097 11.809108 2.599941 5 Au 9.512769 12.958466 7.028102 6 Au 11.674168 14.293552 8.266088 7 Au 7.016314 13.504283 5.780688 8 Au 7.695057 8.123165 6.982612 9 Au 5.420369 9.379578 8.136098 10 Au 8.518653 5.660183 5.806959 11 Au 12.280194 11.899876 7.074238 12 Au 14.209032 10.760272 8.704666 13 Au 11.595446 14.008999 5.436752 14 Au 14.524395 10.902137 5.893277 15 Au 7.243824 11.058211 6.981791 16 S 3.799435 7.886875 9.117018 17 S 16.564036 10.001666 4.959249 18 Au 12.800639 8.963041 7.053550 19 Au 10.819637 11.372017 9.440320 20 S 11.673417 12.388468 11.453327 21 Au 11.594696 10.555875 4.644523 22 S 12.795411 11.179459 2.630188 23 Au 12.863865 6.415726 8.230023 24 S 11.284118 15.431360 3.515898 25 S 11.293909 16.401626 9.379947 26 Au 10.485586 7.084240 7.039110 27 S 14.849006 5.569545 9.332246 28 Au 12.676903 6.641154 5.407180 29 S 14.118276 6.293960 3.511792 30 S 15.569484 10.027182 10.548279 31 Au 8.472092 5.982363 8.615207 32 S 7.237487 5.014045 10.451177 33 S 6.721515 4.338378 4.894830 34 S 6.806428 15.710457 4.819807 35 Au 10.747834 8.565125 9.442164 36 S 11.211543 7.302761 11.453846 37 Au 9.783500 8.417648 4.618463 38 S 9.680158 7.090860 2.603232 39 Au 7.190430 13.313034 8.593121 40 Au 5.786874 9.401835 5.320308 41 S 4.778818 8.324369 3.415326 42 S 7.004196 14.857347 10.435039 43 Au 5.520144 6.459145 9.793460 44 Au 5.765818 6.336903 4.150054 45 Au 9.149559 15.618576 9.900330 46 Au 9.037414 15.558593 4.145933 47 Au 15.196645 7.805369 9.934416 48 Au 15.334021 8.149679 4.243039 49 Au 10.578147 5.196054 3.684019 50 S 11.625184 3.334709 4.689972 51 Au 10.956847 3.440187 6.934238 52 Au 10.929359 5.293134 10.238015 53 S 10.527363 3.192653 9.229485 54 Au 13.925017 12.902007 3.780852 55 S 14.995138 14.753697 4.778986 56 Au 15.164891 14.177700 7.046722 57 Au 13.601020 13.189970 10.344794 58 S 15.615975 13.900722 9.335143 59 Au 5.611381 11.925659 3.646938 60 S 3.464239 11.925503 4.628267 61 Au 3.785209 12.319647 6.921287 62 Au 5.362908 11.511911 10.213375 63 S 3.739343 12.896693 9.195357 64 Au 10.010592 10.007043 7.026732 65 C 2.999496 8.189839 3.859790 66 C 7.244888 3.466600 3.365714 67 C 3.140720 8.586226 10.684046 68 C 6.765173 3.350527 9.822480 69 C 2.087349 12.356278 9.786173 70 C 2.608321 13.442119 4.044566 71 C 7.642398 10.263158 1.609939 72 C 7.905310 11.530200 12.350410 73 C 5.844895 16.131678 9.788478 74 C 12.141605 16.502340 11.007728 75 C 12.023302 17.039863 4.017489 76 C 5.836928 15.665619 3.259422 77 C 11.541654 12.079727 1.629546 78 C 16.734917 14.782536 4.192458 79 C 15.899301 15.617101 9.926607 80 C 12.260639 10.930617 12.405536 81 C 17.276688 10.433776 9.995443 82 C 14.454521 4.719598 10.913711 83 C 15.129337 4.821662 3.947820 84 C 17.008522 10.881987 3.407752 85 C 11.081018 7.758401 1.616087 86 C 10.825832 1.819175 4.029605 87 C 11.837024 2.038822 9.792367 88 C 9.647965 7.468114 12.405863 89 H 2.537284 7.451636 3.192278 90 H 2.552246 9.179312 3.704074 91 H 2.874600 7.885757 4.905248 92 H 6.342937 3.090328 2.866141 93 H 7.873232 2.622967 3.671004 94 H 7.807628 4.124536 2.695286 95 H 3.945845 8.932088 11.340136 96 H 2.557235 7.800324 11.180940 97 H 2.486428 9.427687 10.427210 98 H 7.678664 2.743338 9.802681 99 H 6.336526 3.410718 8.816264 100 H 6.035855 2.921634 10.521504 101 H 2.089413 12.410178 10.881687 102 H 1.859397 11.338911 9.455562 103 H 1.346474 13.056518 9.378994 104 H 1.579710 13.407191 4.424919 105 H 2.601193 13.424041 2.948224 106 H 3.106704 14.346802 4.404879 107 H 7.195734 9.443842 2.184027 108 H 8.667638 9.993152 1.327723 109 H 7.047833 10.462629 0.710088 110 H 8.306691 12.313617 11.701242 111 H 8.732232 11.011421 12.851776 112 H 7.226606 11.963617 13.094923 113 H 5.830194 16.965913 10.500966 114 H 4.854205 15.663070 9.729030 115 H 6.152236 16.484353 8.798083 116 H 11.762921 17.395941 11.520384 117 H 13.216674 16.608438 10.823617 118 H 11.958608 15.612292 11.617304 119 H 11.653280 17.361290 4.996090 120 H 11.762058 17.782233 3.252660 121 H 13.110673 16.898054 4.056829 122 H 4.786111 15.502740 3.524765 123 H 6.176940 14.863376 2.596620 124 H 5.947941 16.640469 2.766881 125 H 11.027777 11.331669 1.011469 126 H 12.053833 12.803626 0.984588 127 H 10.812448 12.594897 2.263740 128 H 16.720723 14.810888 3.096553 129 H 17.288897 13.906218 4.543532 130 H 17.198881 15.697150 4.582656 131 H 15.103544 16.287305 9.586590 132 H 16.864861 15.954836 9.529863 133 H 15.935367 15.594376 11.022468 134 H 11.380694 10.337444 12.683734 135 H 12.769972 11.290056 13.307738 136 H 12.941135 10.308801 11.813388 137 H 17.363648 11.527650 10.003394 138 H 17.467090 10.050602 8.987065 139 H 17.979393 9.989706 10.711816 140 H 14.242967 3.668919 10.679868 141 H 13.586541 5.169783 11.407117 142 H 15.337528 4.779740 11.563278 143 H 15.459382 4.860707 4.990994 144 H 15.995579 4.795638 3.274734 145 H 14.495089 3.940604 3.789937 146 H 17.357275 11.884197 3.679972 147 H 16.150332 10.963282 2.731856 148 H 17.820235 10.323534 2.923741 149 H 12.020026 7.738259 2.179264 150 H 10.835679 8.795661 1.357523 151 H 11.175561 7.156044 0.704135 152 H 9.739552 1.863222 4.143441 153 H 11.222989 0.960715 4.585144 154 H 11.093277 1.736450 2.968766 155 H 12.832362 2.416230 9.540441 156 H 11.664618 1.074850 9.298247 157 H 11.735275 1.924858 10.879135 158 H 9.678101 8.445435 12.904568 159 H 9.607371 6.664816 13.151661 160 H 8.771644 7.421426 11.751720 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001103 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.343410 Norm of Displacement of Cartesian Coordinates: 0.772296 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 39 -18979.0051281 -0.0015447 0.003735 0.186617 Step 39 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.154466E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.373484E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.186617E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.615223Ha -20.4328133Ha 1.46E-02 18.2m 1 Ef -18978.612715Ha -20.4303049Ha 1.14E-02 18.2m 2 Ef -18978.620415Ha -20.4380052Ha 2.49E-03 18.2m 3 Ef -18978.619800Ha -20.4373903Ha 1.21E-03 18.2m 4 Ef -18978.619667Ha -20.4372566Ha 6.94E-04 18.2m 5 Ef -18978.619641Ha -20.4372308Ha 4.01E-04 18.3m 6 Ef -18978.619655Ha -20.4372453Ha 9.26E-05 18.3m 7 Ef -18978.619672Ha -20.4372621Ha 4.22E-05 18.3m 8 Ef -18978.619678Ha -20.4372682Ha 2.11E-05 18.3m 9 Ef -18978.619680Ha -20.4372697Ha 1.15E-05 18.3m 10 Ef -18978.619681Ha -20.4372706Ha 6.12E-06 18.4m 11 Ef -18978.619681Ha -20.4372709Ha 2.61E-06 18.4m 12 Ef -18978.619681Ha -20.4372710Ha 1.38E-06 18.4m 13 Ef -18978.619681Ha -20.4372712Ha 8.07E-07 18.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17073Ha -4.646eV Energy of Lowest Unoccupied Molecular Orbital: -0.11388Ha -3.099eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.745776 18.876111 17.739890 -0.001810 0.004498 0.001656 df S 13.197203 19.367941 21.508222 0.001749 0.000149 0.001010 df Au 16.696185 20.948863 8.746578 -0.003835 -0.003724 -0.002411 df S 14.580058 22.313744 4.938544 0.000729 0.000357 0.001762 df Au 17.972538 24.479770 13.284154 -0.000818 0.005937 -0.000177 df Au 22.052491 27.009707 15.619254 -0.001637 -0.001524 -0.001777 df Au 13.257048 25.520702 10.926927 0.000908 -0.002051 0.001263 df Au 14.536641 15.355035 13.194780 -0.004122 -0.004208 0.000976 df Au 10.238680 17.725057 15.383745 0.000995 0.001676 0.001195 df Au 16.087558 10.700287 10.959147 0.001195 0.001859 0.000421 df Au 23.200108 22.481481 13.372244 -0.002380 -0.002597 0.000996 df Au 26.845392 20.328489 16.447154 0.004615 0.003366 0.001157 df Au 21.903716 26.469605 10.281335 0.003317 0.002134 0.000556 df Au 27.440297 20.595133 11.131355 -0.002684 0.000732 -0.000462 df Au 13.688160 20.897284 13.196546 0.003461 -0.001791 -0.000623 df S 7.173946 14.906078 17.237074 0.001545 -0.001600 -0.000261 df S 31.299769 18.891879 9.376538 -0.000443 -0.001375 -0.000014 df Au 24.180994 16.933942 13.327989 0.005683 -0.001576 0.000803 df Au 20.402719 21.512540 17.825008 0.005938 -0.002130 0.002016 df S 22.071884 23.400763 21.619962 -0.001479 0.000080 -0.001336 df Au 21.933879 19.892469 8.789344 -0.000909 0.003173 -0.002194 df S 24.188698 21.087545 4.975864 -0.001431 -0.001070 -0.000070 df Au 24.298709 12.117671 15.565685 -0.001233 0.002516 -0.000715 df S 21.320092 29.166453 6.660016 -0.000591 -0.000299 -0.000172 df S 21.338088 30.999593 17.722865 -0.000523 -0.000359 0.000735 df Au 19.807762 13.382383 13.304272 -0.000799 0.002081 0.000116 df S 28.047288 10.519633 17.656109 -0.000497 0.000703 0.001034 df Au 23.944768 12.547814 10.221535 0.001116 -0.005118 -0.001602 df S 26.673601 11.884167 6.648701 -0.000398 0.000533 0.000222 df S 29.425572 18.950932 19.923797 -0.000654 -0.000701 0.000114 df Au 15.990167 11.304820 16.261820 -0.000843 -0.003630 -0.001213 df S 13.646123 9.412012 19.689426 -0.000893 0.000368 0.000140 df S 12.688750 8.207475 9.228710 -0.000901 0.000466 -0.000151 df S 12.857115 29.700218 9.128768 0.001684 0.000211 -0.000306 df Au 20.379795 16.216913 17.839657 -0.003459 -0.002637 0.002507 df S 21.242686 13.827137 21.642378 -0.000127 0.001702 0.001497 df Au 18.414602 15.921548 8.737300 0.004680 -0.000291 -0.003277 df S 18.327365 13.415597 4.923941 0.000188 0.001246 0.001190 df Au 13.584475 25.162774 16.233531 -0.004328 0.001766 -0.000812 df Au 10.938569 17.775055 10.054181 -0.004690 0.002792 -0.001587 df S 9.032328 15.757449 6.446738 0.000481 -0.000046 0.000656 df S 13.221128 28.097131 19.698178 0.001327 0.000487 0.000616 df Au 10.412340 12.172768 18.477952 -0.000083 0.000022 0.000270 df Au 10.912608 12.006509 7.835348 0.000732 0.000294 -0.000240 df Au 17.280442 29.526885 18.696658 0.000169 -0.000160 0.000289 df Au 17.073638 29.410289 7.853026 -0.000222 0.000090 -0.000284 df Au 28.698972 14.758428 18.753937 -0.000427 0.000184 -0.000345 df Au 28.971409 15.392646 8.027427 -0.000098 0.000169 -0.000044 df Au 19.995925 9.831061 6.981316 -0.000751 -0.001254 -0.001123 df S 21.952797 6.309292 8.895666 0.001285 0.001503 0.001157 df Au 20.694716 6.538573 13.136525 -0.001791 -0.001034 -0.000471 df Au 20.681811 10.020696 19.372913 0.001097 0.000318 0.000081 df S 19.907354 6.052390 17.475961 0.002002 0.000324 0.000120 df Au 26.314167 24.364312 7.126787 0.000585 0.000161 -0.001174 df S 28.333389 27.870640 9.001812 -0.000782 0.000116 0.000110 df Au 28.658327 26.783481 13.287332 0.000768 -0.000084 -0.000412 df Au 25.719511 24.911339 19.530685 0.001732 0.000895 0.002078 df S 29.516868 26.265479 17.611946 -0.000377 -0.001489 -0.001577 df Au 10.584797 22.512823 6.906393 -0.002246 -0.000409 -0.003129 df S 6.531742 22.526315 8.768930 0.000865 -0.001176 0.001399 df Au 7.135870 23.262938 13.105313 -0.000253 -0.000368 -0.000067 df Au 10.116620 21.728439 19.310004 -0.000315 -0.001224 0.000296 df S 7.038470 24.348654 17.405283 -0.000151 -0.000076 -0.000116 df Au 18.913277 18.906004 13.279822 -0.000091 0.001053 -0.000458 df C 5.670991 15.490053 7.284127 -0.000012 0.000372 -0.000631 df C 13.671968 6.577334 6.327750 0.000500 -0.000106 0.000205 df C 5.963873 16.221061 20.215680 0.000256 0.000353 -0.000289 df C 12.766266 6.297369 18.417480 0.000526 -0.000134 0.000279 df C 3.910578 23.335596 18.512374 -0.000316 0.000264 0.000283 df C 4.958451 25.420024 7.674749 0.000638 -0.000014 -0.000163 df C 14.461437 19.349292 3.127122 0.000289 0.000669 -0.000002 df C 14.912798 21.767629 23.335559 -0.000185 0.001370 -0.000256 df C 11.038906 30.497266 18.443838 0.000355 0.000092 -0.000060 df C 22.914456 31.198989 20.811590 -0.000487 0.000154 0.000249 df C 22.721915 32.202701 7.612294 -0.000203 -0.000149 0.000655 df C 11.031927 29.637145 6.175344 -0.000196 0.000281 0.000021 df C 21.834979 22.786909 3.066215 0.001169 0.000441 -0.000084 df C 31.625624 27.916125 7.908444 -0.000426 0.001041 0.000241 df C 30.008444 29.516950 18.729093 0.000154 -0.000774 0.000375 df C 23.172058 20.597479 23.357508 -0.000945 0.000484 0.000093 df C 32.646992 19.715457 18.864146 -0.000085 0.000292 0.000135 df C 27.306593 8.950413 20.666690 -0.000515 0.000295 -0.000103 df C 28.581471 9.100679 7.473984 0.000399 0.000041 0.000181 df C 32.143445 20.548081 6.441599 -0.000157 0.000234 0.000126 df C 21.001843 14.707347 3.120657 0.000130 0.000504 -0.000259 df C 20.409420 3.450338 7.674901 -0.000270 -0.000250 -0.000047 df C 22.405487 3.882040 18.503581 -0.000402 -0.000681 -0.000471 df C 18.300871 14.155963 23.452034 0.000052 -0.000209 -0.000411 df H 4.800990 14.100702 6.014247 -0.000086 0.000014 -0.000010 df H 4.821868 17.359438 6.999152 0.000005 -0.000132 -0.000119 df H 5.436177 14.903175 9.256655 0.000157 -0.000127 0.000355 df H 11.962274 5.912081 5.359648 -0.000109 -0.000365 0.000256 df H 14.822969 4.953218 6.893194 -0.000229 0.000590 0.000057 df H 14.771270 7.815931 5.087081 -0.000164 0.000042 -0.000162 df H 7.499745 16.865866 21.442611 0.000028 -0.000055 0.000164 df H 4.866914 14.735045 21.160460 -0.000022 -0.000112 0.000024 df H 4.726655 17.816787 19.750165 -0.000023 0.000200 0.000003 df H 14.491579 5.148676 18.383757 0.000121 0.000113 -0.000197 df H 11.990713 6.459600 16.504605 -0.000230 0.000012 -0.000172 df H 11.363589 5.461397 19.696145 0.000126 0.000035 0.000245 df H 3.903355 23.449521 20.582127 0.000135 0.000146 0.000076 df H 3.480177 21.410084 17.896114 0.000099 0.000377 -0.000014 df H 2.517342 24.656557 17.726423 -0.000139 0.000515 -0.000020 df H 3.016754 25.391054 8.402625 0.000124 -0.000215 -0.000012 df H 4.936470 25.390947 5.603262 0.000148 0.000087 0.000180 df H 5.935773 27.108350 8.355373 -0.000508 -0.000344 -0.000192 df H 13.660298 17.811261 4.259829 -0.000410 -0.000618 0.001090 df H 16.398646 18.853036 2.578693 -0.000109 -0.001140 -0.000395 df H 13.310273 19.662170 1.432691 0.000714 -0.000266 0.000039 df H 15.657404 23.254709 22.110651 -0.000301 -0.001042 0.000138 df H 16.481931 20.794380 24.279562 -0.000325 -0.000527 -0.000269 df H 13.621298 22.568255 24.744741 -0.000255 -0.000175 0.000010 df H 11.021959 32.096627 19.762944 -0.000164 -0.000125 0.000102 df H 9.162192 29.617914 18.354663 -0.000245 -0.000234 -0.000271 df H 11.612798 31.128511 16.557457 0.000020 0.000239 0.000018 df H 22.178776 32.882170 21.774097 0.000098 0.000041 -0.000023 df H 24.948162 31.412842 20.482171 0.000102 -0.000037 0.000085 df H 22.570241 29.515204 21.960042 -0.000057 0.000591 -0.000257 df H 22.037998 32.802105 9.469294 0.000177 0.000137 -0.000611 df H 22.216067 33.613102 6.178103 -0.000032 0.000247 -0.000131 df H 24.777313 31.934129 7.670304 0.000059 -0.000028 0.000195 df H 9.040966 29.357640 6.671017 0.000390 -0.000123 -0.000017 df H 11.658212 28.109682 4.928680 0.000071 0.000151 0.000021 df H 11.271404 31.474530 5.243186 -0.000239 0.000145 0.000171 df H 20.853384 21.372559 1.906862 0.000090 -0.000228 -0.000344 df H 22.818359 24.132228 1.834633 -0.000157 0.000059 -0.000085 df H 20.464116 23.786191 4.253160 -0.000437 0.000189 0.000227 df H 31.611218 27.977159 5.837744 -0.000082 0.000004 0.000287 df H 32.661415 26.251692 8.570158 0.000234 -0.000389 0.000279 df H 32.507654 29.636471 8.656777 -0.000141 -0.000104 -0.000314 df H 28.468574 30.750389 18.108301 -0.000052 -0.000149 0.000083 df H 31.809647 30.192486 17.955429 -0.000061 0.000117 0.000339 df H 30.103632 29.473659 20.798790 -0.000071 0.000260 -0.000173 df H 21.505449 19.489517 23.898337 0.000173 -0.001046 0.000099 df H 24.186985 21.223242 25.052234 -0.000146 -0.000829 -0.000191 df H 24.415806 19.420482 22.191386 0.000848 -0.000714 -0.000516 df H 32.818869 21.781566 18.902452 -0.000221 -0.000021 -0.000131 df H 32.990548 19.012045 16.947891 -0.000066 -0.000186 -0.000152 df H 33.981651 18.856407 20.199193 0.000110 0.000056 0.000210 df H 26.901583 6.959713 20.251132 -0.000132 -0.000449 -0.000094 df H 25.669382 9.813862 21.592681 0.000098 -0.000130 -0.000047 df H 28.978061 9.078061 21.889807 0.000165 0.000072 0.000228 df H 29.209425 9.178024 9.443374 -0.000002 0.000149 -0.000197 df H 30.215315 9.048623 6.198335 0.000048 0.000101 -0.000063 df H 27.379115 7.437449 7.178885 -0.000256 -0.000137 -0.000223 df H 32.825039 22.433761 6.956417 -0.000300 -0.000007 -0.000008 df H 30.518791 20.721744 5.170489 0.000071 -0.000091 -0.000159 df H 33.662672 19.477703 5.519792 0.000136 -0.000019 -0.000067 df H 22.747529 14.707196 4.231229 0.000475 -0.000089 0.000225 df H 20.515952 16.655777 2.609147 0.000192 -0.000037 0.000290 df H 21.246221 13.563712 1.408345 -0.000102 0.000238 -0.000110 df H 18.362272 3.545771 7.928452 0.000399 0.000285 -0.000035 df H 21.169196 1.826622 8.715580 -0.000263 0.000066 0.000145 df H 20.881710 3.288298 5.662954 0.000411 0.000032 0.000048 df H 24.273149 4.591119 17.971798 -0.000261 0.000213 0.000396 df H 22.056914 2.050968 17.597417 -0.000332 0.000210 -0.000004 df H 22.265180 3.686956 20.563817 -0.000351 -0.000209 0.000173 df H 18.366305 16.009404 24.381330 0.000615 0.000357 -0.000301 df H 18.233106 12.647712 24.872698 0.000071 -0.000286 -0.000228 df H 16.637813 14.060191 22.226234 0.000326 0.000170 0.000153 df binding energy -20.8246001Ha -566.66644eV -13067.895kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -31.7827526Ha Electrostatic = -1.2954013Ha Exchange-correlation = 7.3349604Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3873288Ha ===================== Total DFT-D energy = -18979.0070101Ha Total Energy Binding E Time Iter Ef -18979.007010Ha -20.8246001Ha 18.5m 15 Df binding energy extrapolated to T=0K -20.8246001 Ha -566.66644 eV Evaluating last optimization step: Predicted energy change = -0.001103 Ha Actual energy change = -0.001882 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.332306 9.988808 9.387546 2 S 6.983659 10.249073 11.381661 3 Au 8.835241 11.085661 4.628490 4 S 7.715434 11.807925 2.613365 5 Au 9.510658 12.954136 7.029672 6 Au 11.669676 14.292921 8.265353 7 Au 7.015328 13.504974 5.782281 8 Au 7.692459 8.125535 6.982377 9 Au 5.418076 9.379696 8.140727 10 Au 8.513169 5.662348 5.799331 11 Au 12.276968 11.896687 7.076287 12 Au 14.205970 10.757373 8.703459 13 Au 11.590948 14.007112 5.440648 14 Au 14.520780 10.898475 5.890460 15 Au 7.243462 11.058367 6.983311 16 S 3.796289 7.887957 9.121467 17 S 16.563125 9.997152 4.961850 18 Au 12.796031 8.961056 7.052868 19 Au 10.796654 11.383946 9.432588 20 S 11.679938 12.383150 11.440791 21 Au 11.606909 10.526641 4.651121 22 S 12.800108 11.159048 2.633114 23 Au 12.858323 6.412395 8.237006 24 S 11.282107 15.434222 3.524328 25 S 11.291630 16.404278 9.378536 26 Au 10.481816 7.081652 7.040318 27 S 14.841986 5.566750 9.343210 28 Au 12.671025 6.640017 5.409003 29 S 14.115062 6.288830 3.518341 30 S 15.571342 10.028401 10.543219 31 Au 8.461632 5.982253 8.605384 32 S 7.221217 4.980622 10.419196 33 S 6.714597 4.343209 4.883623 34 S 6.803692 15.716678 4.830736 35 Au 10.784523 8.581621 9.440340 36 S 11.241146 7.317006 11.452653 37 Au 9.744588 8.425320 4.623580 38 S 9.698424 7.099228 2.605637 39 Au 7.188594 13.315567 8.590415 40 Au 5.788441 9.406154 5.320443 41 S 4.779702 8.338483 3.411467 42 S 6.996320 14.868361 10.423827 43 Au 5.509973 6.441552 9.778111 44 Au 5.774704 6.353571 4.146288 45 Au 9.144416 15.624954 9.893846 46 Au 9.034980 15.563255 4.155643 47 Au 15.186842 7.809824 9.924156 48 Au 15.331010 8.145438 4.247932 49 Au 10.581388 5.202373 3.694353 50 S 11.616920 3.338733 4.707384 51 Au 10.951172 3.460064 6.951549 52 Au 10.944343 5.302724 10.251704 53 S 10.534518 3.202787 9.247880 54 Au 13.924857 12.893039 3.771333 55 S 14.993384 14.748508 4.763554 56 Au 15.165333 14.173208 7.031354 57 Au 13.610179 13.182513 10.335193 58 S 15.619654 13.899093 9.319840 59 Au 5.601234 11.913273 3.654706 60 S 3.456449 11.920412 4.640318 61 Au 3.776140 12.310217 6.935033 62 Au 5.353485 11.498195 10.218414 63 S 3.724598 12.884753 9.210479 64 Au 10.008475 10.004627 7.027379 65 C 3.000959 8.196983 3.854594 66 C 7.234894 3.480575 3.348501 67 C 3.155945 8.583816 10.697677 68 C 6.755617 3.332424 9.746111 69 C 2.069389 12.348666 9.796326 70 C 2.623899 13.451697 4.061302 71 C 7.652663 10.239204 1.654802 72 C 7.891513 11.518933 12.348646 73 C 5.841537 16.138458 9.760059 74 C 12.125808 16.509794 11.013019 75 C 12.023919 17.040935 4.028252 76 C 5.837844 15.683302 3.267851 77 C 11.554573 12.058313 1.622571 78 C 16.735559 14.772577 4.184968 79 C 15.879785 15.619697 9.911009 80 C 12.262125 10.899716 12.360261 81 C 17.276044 10.432970 9.982476 82 C 14.450027 4.736355 10.936341 83 C 15.124663 4.815872 3.955062 84 C 17.009578 10.873576 3.408747 85 C 11.113697 7.782793 1.651380 86 C 10.800200 1.825840 4.061383 87 C 11.856473 2.054287 9.791673 88 C 9.684404 7.491013 12.410282 89 H 2.540574 7.461770 3.182603 90 H 2.551623 9.186219 3.703792 91 H 2.876701 7.886421 4.898411 92 H 6.330163 3.128539 2.836204 93 H 7.843977 2.621130 3.647721 94 H 7.816620 4.136012 2.691967 95 H 3.968694 8.925032 11.346941 96 H 2.575460 7.797450 11.197633 97 H 2.501238 9.428237 10.451337 98 H 7.668613 2.724562 9.728265 99 H 6.345212 3.418273 8.733861 100 H 6.013352 2.890047 10.422751 101 H 2.065566 12.408952 10.891593 102 H 1.841630 11.329729 9.470216 103 H 1.332120 13.047688 9.380419 104 H 1.596398 13.436367 4.446478 105 H 2.612268 13.436310 2.965119 106 H 3.141076 14.345121 4.421473 107 H 7.228718 9.425314 2.254205 108 H 8.677790 9.976597 1.364585 109 H 7.043493 10.404773 0.758148 110 H 8.285541 12.305862 11.700453 111 H 8.721862 11.003912 12.848191 112 H 7.208080 11.942606 13.094353 113 H 5.832570 16.984803 10.458100 114 H 4.848423 15.673125 9.712869 115 H 6.145228 16.472499 8.761829 116 H 11.736503 17.400495 11.522356 117 H 13.201999 16.622960 10.838698 118 H 11.943657 15.618773 11.620754 119 H 11.662006 17.358127 5.010935 120 H 11.756236 17.787288 3.269311 121 H 13.111590 16.898813 4.058950 122 H 4.784273 15.535394 3.530150 123 H 6.169260 14.875003 2.608145 124 H 5.964570 16.655604 2.774574 125 H 11.035136 11.309871 1.009068 126 H 12.074956 12.770225 0.970846 127 H 10.829144 12.587110 2.250675 128 H 16.727936 14.804875 3.089201 129 H 17.283676 13.891797 4.535132 130 H 17.202310 15.682945 4.580969 131 H 15.064920 16.272405 9.582500 132 H 16.832940 15.977176 9.501604 133 H 15.930156 15.596789 11.006246 134 H 11.380194 10.313408 12.646455 135 H 12.799201 11.230856 13.257071 136 H 12.920288 10.276877 11.743176 137 H 17.366998 11.526309 10.002747 138 H 17.457846 10.060741 8.968438 139 H 17.982315 9.978381 10.688953 140 H 14.235705 3.682922 10.716438 141 H 13.583652 5.193272 11.426355 142 H 15.334530 4.803903 11.583587 143 H 15.456962 4.856801 4.997218 144 H 15.989256 4.788325 3.280018 145 H 14.488404 3.935729 3.798902 146 H 17.370263 11.871435 3.681178 147 H 16.149849 10.965475 2.736105 148 H 17.813519 10.307157 2.920948 149 H 12.037474 7.782713 2.239070 150 H 10.856574 8.813858 1.380701 151 H 11.243016 7.177607 0.745264 152 H 9.716896 1.876341 4.195556 153 H 11.202256 0.966607 4.612086 154 H 11.050125 1.740092 2.996706 155 H 12.844798 2.429516 9.510266 156 H 11.672016 1.085325 9.312152 157 H 11.782226 1.951053 10.881903 158 H 9.719030 8.471812 12.902044 159 H 9.648544 6.692881 13.162065 160 H 8.804352 7.440333 11.761616 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001796 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.559450 Norm of Displacement of Cartesian Coordinates: 0.996206 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 40 -18979.0070101 -0.0018820 0.007922 0.299926 Step 40 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.188199E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.792185E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.299926E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.612522Ha -20.4301116Ha 1.46E-02 18.6m 1 Ef -18978.613709Ha -20.4312985Ha 1.15E-02 18.6m 2 Ef -18978.621423Ha -20.4390128Ha 2.51E-03 18.6m 3 Ef -18978.620830Ha -20.4384198Ha 1.22E-03 18.6m 4 Ef -18978.620686Ha -20.4382763Ha 6.42E-04 18.7m 5 Ef -18978.620668Ha -20.4382576Ha 3.54E-04 18.7m 6 Ef -18978.620685Ha -20.4382748Ha 9.39E-05 18.7m 7 Ef -18978.620700Ha -20.4382900Ha 4.37E-05 18.7m 8 Ef -18978.620706Ha -20.4382957Ha 2.15E-05 18.7m 9 Ef -18978.620707Ha -20.4382971Ha 1.15E-05 18.8m 10 Ef -18978.620708Ha -20.4382980Ha 6.22E-06 18.8m 11 Ef -18978.620708Ha -20.4382983Ha 2.75E-06 18.8m 12 Ef -18978.620709Ha -20.4382985Ha 1.46E-06 18.8m 13 Ef -18978.620709Ha -20.4382987Ha 8.44E-07 18.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17119Ha -4.658eV Energy of Lowest Unoccupied Molecular Orbital: -0.11433Ha -3.111eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729323 18.768645 17.725827 -0.002785 0.003308 0.001360 df S 13.196833 19.337847 21.496722 0.002029 0.000501 0.001025 df Au 16.741960 21.012449 8.779007 -0.003542 -0.003529 -0.002240 df S 14.584199 22.341175 4.978127 0.000476 0.001120 0.002455 df Au 17.964386 24.463822 13.290513 -0.000707 0.005489 -0.000278 df Au 22.036398 27.005589 15.620361 -0.001811 -0.001835 -0.002122 df Au 13.251535 25.516323 10.930493 0.001103 -0.002326 0.001478 df Au 14.532266 15.357676 13.199261 -0.003854 -0.004011 0.001103 df Au 10.233176 17.719163 15.401511 0.000838 0.001489 0.001641 df Au 16.075868 10.702167 10.941218 0.001079 0.001681 0.000214 df Au 23.189520 22.470886 13.379462 -0.002539 -0.002687 0.001351 df Au 26.838383 20.319741 16.442165 0.004273 0.003068 0.001190 df Au 21.887531 26.460412 10.292316 0.002707 0.001943 0.000846 df Au 27.430132 20.584160 11.126221 -0.002672 0.000484 -0.000581 df Au 13.687047 20.892580 13.204717 0.003739 -0.001810 -0.001205 df S 7.166787 14.901849 17.255381 0.001599 -0.001519 -0.000202 df S 31.300717 18.879193 9.393112 -0.000364 -0.001237 -0.000028 df Au 24.166917 16.927710 13.328472 0.005238 -0.001045 0.000563 df Au 20.323307 21.555606 17.804449 0.005927 -0.001711 0.001830 df S 22.060337 23.412439 21.586775 -0.001652 0.000535 -0.002113 df Au 21.968957 19.802522 8.816654 0.000184 0.002516 -0.001855 df S 24.190502 21.038273 4.992695 -0.001645 -0.001159 -0.000095 df Au 24.287742 12.106736 15.586219 -0.001197 0.002249 -0.000321 df S 21.310296 29.168379 6.683011 -0.000303 -0.000267 -0.000036 df S 21.331270 31.002738 17.724486 -0.000371 -0.000123 0.000763 df Au 19.799420 13.372596 13.312492 -0.000538 0.001631 0.000069 df S 28.034887 10.510227 17.684409 -0.000518 0.000673 0.001145 df Au 23.931932 12.541489 10.234737 0.000735 -0.004806 -0.002148 df S 26.674756 11.863400 6.680296 -0.000550 0.000519 0.000587 df S 29.440611 18.953061 19.902225 -0.000511 -0.000625 0.000202 df Au 15.967104 11.301714 16.240725 -0.001244 -0.002961 -0.001994 df S 13.604403 9.312095 19.599016 -0.000769 0.000280 0.000259 df S 12.674003 8.213538 9.203148 -0.001091 0.000152 -0.000146 df S 12.843891 29.709803 9.156803 0.001392 0.000258 -0.000367 df Au 20.487912 16.262128 17.829643 -0.001953 -0.002043 0.003118 df S 21.296974 13.849668 21.630754 -0.000412 0.001606 0.001163 df Au 18.292099 15.937484 8.760214 0.003063 0.000263 -0.003611 df S 18.351995 13.427609 4.945136 0.000762 0.001347 0.001511 df Au 13.577883 25.164762 16.228712 -0.003851 0.001683 -0.001188 df Au 10.941829 17.778611 10.063239 -0.004119 0.002738 -0.001788 df S 9.028123 15.785039 6.448775 0.000173 0.000144 0.000677 df S 13.196056 28.123235 19.667954 0.001277 0.000429 0.000606 df Au 10.386748 12.117601 18.438263 -0.000192 -0.000167 0.000252 df Au 10.929088 12.041196 7.837984 0.001118 0.000569 -0.000130 df Au 17.264473 29.539100 18.681024 0.000167 -0.000173 0.000475 df Au 17.063410 29.418454 7.882498 -0.000303 0.000115 -0.000357 df Au 28.684119 14.768124 18.722011 -0.000789 0.000385 -0.000716 df Au 28.970511 15.376739 8.052948 -0.000142 0.000257 -0.000037 df Au 20.000804 9.838614 7.007690 -0.000876 -0.001228 -0.000770 df S 21.930992 6.308483 8.932115 0.001408 0.001563 0.001269 df Au 20.672904 6.577775 13.171459 -0.001711 -0.000817 -0.000397 df Au 20.699087 10.031945 19.400987 0.001679 -0.000024 0.000621 df S 19.906345 6.067895 17.512246 0.001807 0.000414 -0.000284 df Au 26.312394 24.336958 7.113649 0.000771 0.000194 -0.001276 df S 28.333439 27.850470 8.970807 -0.000761 0.000186 0.000151 df Au 28.651307 26.772493 13.259785 0.000760 -0.000012 -0.000408 df Au 25.712448 24.917939 19.501739 0.001734 0.001113 0.002066 df S 29.511966 26.270313 17.586872 -0.000339 -0.001535 -0.001515 df Au 10.580360 22.516274 6.931018 -0.002452 -0.000385 -0.003074 df S 6.525731 22.529739 8.789941 0.000919 -0.001210 0.001315 df Au 7.133158 23.255548 13.129965 -0.000210 -0.000331 -0.000079 df Au 10.107744 21.710463 19.323398 -0.000395 -0.001358 0.000458 df S 7.021258 24.332412 17.433985 -0.000278 -0.000019 -0.000022 df Au 18.907429 18.896076 13.284899 -0.000190 0.001291 -0.000586 df C 5.672088 15.496794 7.298394 0.000105 0.000310 -0.000673 df C 13.654945 6.618698 6.281578 0.000374 0.000172 0.000182 df C 6.001509 16.194126 20.261771 0.000231 0.000450 -0.000324 df C 12.733741 6.252963 18.190141 0.000405 -0.000524 0.000450 df C 3.893381 23.300569 18.523338 -0.000438 0.000410 0.000310 df C 4.979414 25.441782 7.706764 0.000890 0.000095 -0.000247 df C 14.500325 19.351028 3.199268 0.000380 0.000531 -0.000259 df C 14.919859 21.743866 23.304614 -0.000450 0.001586 -0.000399 df C 11.028630 30.514901 18.370118 0.000554 0.000310 -0.000006 df C 22.883713 31.191954 20.826231 -0.000644 0.000199 0.000369 df C 22.722259 32.197960 7.641608 -0.000211 -0.000163 0.000555 df C 11.031927 29.665784 6.194588 -0.000270 0.000419 -0.000080 df C 21.827536 22.729961 3.090159 0.001379 0.000328 -0.000183 df C 31.628196 27.873523 7.885982 -0.000574 0.001037 0.000337 df C 29.978280 29.533216 18.684498 0.000130 -0.000388 0.000481 df C 23.161805 20.582391 23.287252 -0.001483 0.000252 0.000508 df C 32.653349 19.708139 18.812103 -0.000191 0.000153 -0.000075 df C 27.309042 9.001486 20.730930 -0.000448 0.000283 0.000016 df C 28.572078 9.078553 7.524435 0.000443 -0.000047 0.000259 df C 32.157247 20.519430 6.453199 -0.000065 0.000224 0.000083 df C 21.051368 14.764380 3.217343 0.000300 0.000773 0.000503 df C 20.351939 3.455246 7.741723 -0.000549 -0.000384 -0.000350 df C 22.455423 3.936474 18.495994 -0.000825 -0.000375 -0.000454 df C 18.359561 14.208968 23.435500 0.000527 -0.000266 -0.000765 df H 4.802690 14.114675 6.020435 -0.000087 0.000071 -0.000001 df H 4.814930 17.365103 7.030267 0.000020 -0.000104 -0.000134 df H 5.446509 14.893162 9.266856 0.000142 -0.000153 0.000390 df H 11.942768 6.024681 5.272091 -0.000306 -0.000292 0.000169 df H 14.754302 4.950685 6.822442 -0.000107 0.000553 0.000040 df H 14.806846 7.855328 5.087088 -0.000077 -0.000120 0.000107 df H 7.555770 16.826394 21.472295 0.000056 -0.000031 0.000177 df H 4.915411 14.701583 21.209112 -0.000064 -0.000143 0.000052 df H 4.760013 17.795709 19.829102 -0.000013 0.000212 -0.000004 df H 14.451446 5.093113 18.159425 0.000135 0.000231 -0.000202 df H 12.014728 6.498922 16.264146 -0.000036 0.000473 -0.000275 df H 11.289344 5.380740 19.396219 0.000020 0.000109 0.000149 df H 3.866406 23.429958 20.592227 0.000132 0.000120 0.000090 df H 3.482880 21.366836 17.917835 0.000042 0.000327 0.000017 df H 2.497294 24.603744 17.714086 -0.000016 0.000446 -0.000102 df H 3.043962 25.443739 8.453148 -0.000084 -0.000121 0.000019 df H 4.939830 25.412723 5.635635 0.000176 0.000073 0.000203 df H 5.990592 27.111752 8.380026 -0.000522 -0.000702 -0.000179 df H 13.758970 17.806877 4.364147 -0.000280 -0.000755 0.001140 df H 16.438254 18.890231 2.623569 -0.000063 -0.001379 -0.000342 df H 13.312121 19.613301 1.522804 0.000751 -0.000550 0.000222 df H 15.648693 23.231106 22.071351 -0.000335 -0.001207 0.000165 df H 16.499241 20.779561 24.241094 -0.000345 -0.000555 -0.000227 df H 13.633523 22.539033 24.721385 -0.000287 -0.000348 -0.000018 df H 11.034625 32.147984 19.647317 -0.000260 -0.000181 -0.000052 df H 9.143532 29.650661 18.319505 -0.000340 -0.000281 -0.000212 df H 11.590089 31.091333 16.461860 -0.000004 0.000281 -0.000061 df H 22.124803 32.860519 21.795173 0.000053 -0.000045 -0.000090 df H 24.918447 31.426152 20.514925 0.000134 -0.000066 0.000107 df H 22.546310 29.496624 21.959560 0.000012 0.000655 -0.000298 df H 22.063548 32.781937 9.512665 0.000197 0.000191 -0.000664 df H 22.196501 33.620069 6.226247 -0.000075 0.000274 -0.000060 df H 24.778106 31.927717 7.670975 0.000078 -0.000056 0.000233 df H 9.032877 29.430385 6.680178 0.000364 -0.000152 -0.000005 df H 11.635544 28.116565 4.963551 0.000038 0.000156 0.000107 df H 11.316090 31.490564 5.251966 -0.000035 0.000129 0.000232 df H 20.824710 21.314864 1.949453 0.000029 -0.000185 -0.000488 df H 22.810981 24.053911 1.835730 -0.000109 -0.000044 -0.000092 df H 20.476327 23.752152 4.280807 -0.000471 0.000273 0.000423 df H 31.622460 27.947429 5.815463 0.000017 -0.000017 0.000258 df H 32.645663 26.194437 8.538761 0.000244 -0.000428 0.000218 df H 32.524880 29.579312 8.649115 -0.000131 -0.000164 -0.000332 df H 28.402791 30.734316 18.089595 -0.000287 -0.000440 0.000169 df H 31.753260 30.231532 17.870245 0.000162 -0.000045 0.000159 df H 30.114759 29.496587 20.752226 -0.000040 0.000192 -0.000203 df H 21.493178 19.497515 23.864341 0.000320 -0.001087 -0.000142 df H 24.238273 21.177920 24.954818 0.000179 -0.001129 -0.000270 df H 24.355432 19.391879 22.081650 0.001025 -0.000879 -0.000518 df H 32.842682 21.771742 18.885575 -0.000265 -0.000009 -0.000039 df H 32.967578 19.036457 16.879735 -0.000018 -0.000146 -0.000040 df H 33.999192 18.816454 20.114553 0.000089 0.000083 0.000239 df H 26.893483 7.003979 20.359830 -0.000162 -0.000456 -0.000039 df H 25.679934 9.887369 21.650358 0.000034 -0.000187 -0.000077 df H 28.988660 9.150475 21.940808 0.000225 0.000133 0.000333 df H 29.199424 9.165652 9.493268 -0.000012 0.000207 -0.000313 df H 30.206277 9.014934 6.249921 -0.000034 0.000113 -0.000043 df H 27.364153 7.418027 7.236249 -0.000289 -0.000144 -0.000272 df H 32.875596 22.391676 6.966785 -0.000386 -0.000049 0.000000 df H 30.530654 20.724178 5.189202 0.000056 -0.000080 -0.000195 df H 33.653880 19.423356 5.524816 0.000141 -0.000008 -0.000035 df H 22.756028 14.827125 4.386224 0.000241 -0.000055 0.000069 df H 20.528409 16.691833 2.665732 0.000016 -0.000163 0.000290 df H 21.389504 13.609460 1.527740 0.000234 0.000256 -0.000523 df H 18.312653 3.553586 8.048979 0.000653 0.000222 0.000161 df H 21.134778 1.829999 8.762785 -0.000260 0.000112 0.000196 df H 20.775937 3.293775 5.719611 0.000545 0.000016 0.000136 df H 24.295316 4.651552 17.879869 -0.000311 0.000096 0.000015 df H 22.091774 2.084105 17.639652 -0.000285 0.000287 0.000199 df H 22.391360 3.779850 20.563567 -0.000105 -0.000242 0.000286 df H 18.428193 16.069569 24.350413 0.000578 0.000379 -0.000216 df H 18.288307 12.714939 24.871510 0.000152 -0.000274 -0.000200 df H 16.695075 14.106091 22.211728 0.000320 0.000179 0.000157 df binding energy -20.8276686Ha -566.74994eV -13069.820kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.0795792Ha Electrostatic = -1.0041267Ha Exchange-correlation = 7.3394849Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3893699Ha ===================== Total DFT-D energy = -18979.0100787Ha Total Energy Binding E Time Iter Ef -18979.010079Ha -20.8276686Ha 19.0m 15 Df binding energy extrapolated to T=0K -20.8276686 Ha -566.74994 eV Evaluating last optimization step: Predicted energy change = -0.001796 Ha Actual energy change = -0.003069 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323599 9.931939 9.380104 2 S 6.983463 10.233148 11.375575 3 Au 8.859463 11.119309 4.645650 4 S 7.717625 11.822441 2.634312 5 Au 9.506344 12.945697 7.033037 6 Au 11.661160 14.290742 8.265939 7 Au 7.012410 13.502656 5.784168 8 Au 7.690144 8.126932 6.984748 9 Au 5.415164 9.376577 8.150129 10 Au 8.506983 5.663343 5.789843 11 Au 12.271366 11.891081 7.080106 12 Au 14.202261 10.752744 8.700819 13 Au 11.582383 14.002247 5.446459 14 Au 14.515401 10.892669 5.887743 15 Au 7.242874 11.055877 6.987635 16 S 3.792500 7.885719 9.131155 17 S 16.563626 9.990439 4.970621 18 Au 12.788582 8.957758 7.053124 19 Au 10.754631 11.406736 9.421709 20 S 11.673827 12.389329 11.423229 21 Au 11.625472 10.479044 4.665573 22 S 12.801062 11.132975 2.642020 23 Au 12.852519 6.406609 8.247872 24 S 11.276923 15.435241 3.536497 25 S 11.288022 16.405942 9.379394 26 Au 10.477402 7.076473 7.044667 27 S 14.835423 5.561773 9.358186 28 Au 12.664233 6.636670 5.415990 29 S 14.115673 6.277841 3.535061 30 S 15.579300 10.029528 10.531804 31 Au 8.449428 5.980610 8.594222 32 S 7.199140 4.927748 10.371352 33 S 6.706793 4.346417 4.870096 34 S 6.796694 15.721751 4.845572 35 Au 10.841736 8.605548 9.435041 36 S 11.269873 7.328929 11.446502 37 Au 9.679762 8.433753 4.635706 38 S 9.711457 7.105585 2.616853 39 Au 7.185106 13.316618 8.587865 40 Au 5.790167 9.408036 5.325237 41 S 4.777477 8.353083 3.412545 42 S 6.983052 14.882175 10.407833 43 Au 5.496430 6.412358 9.757109 44 Au 5.783424 6.371926 4.147683 45 Au 9.135966 15.631419 9.885572 46 Au 9.029568 15.567576 4.171239 47 Au 15.178982 7.814955 9.907262 48 Au 15.330534 8.137020 4.261436 49 Au 10.583970 5.206370 3.708310 50 S 11.605381 3.338306 4.726672 51 Au 10.939630 3.480809 6.970036 52 Au 10.953485 5.308677 10.266560 53 S 10.533984 3.210992 9.267081 54 Au 13.923919 12.878564 3.764381 55 S 14.993410 14.737834 4.747147 56 Au 15.161619 14.167393 7.016776 57 Au 13.606442 13.186006 10.319876 58 S 15.617060 13.901651 9.306572 59 Au 5.598885 11.915099 3.667737 60 S 3.453268 11.922225 4.651436 61 Au 3.774705 12.306306 6.948078 62 Au 5.348788 11.488682 10.225502 63 S 3.715490 12.876158 9.225668 64 Au 10.005380 9.999373 7.030066 65 C 3.001540 8.200550 3.862144 66 C 7.225885 3.502464 3.324068 67 C 3.175862 8.569562 10.722067 68 C 6.738405 3.308926 9.625808 69 C 2.060289 12.330130 9.802128 70 C 2.634992 13.463211 4.078244 71 C 7.673241 10.240123 1.692980 72 C 7.895249 11.506358 12.332270 73 C 5.836100 16.147790 9.721048 74 C 12.109539 16.506071 11.020767 75 C 12.024102 17.038427 4.043765 76 C 5.837844 15.698457 3.278035 77 C 11.550635 12.028177 1.635242 78 C 16.736921 14.750033 4.173082 79 C 15.863823 15.628305 9.887411 80 C 12.256700 10.891732 12.323083 81 C 17.279408 10.429098 9.954936 82 C 14.451323 4.763381 10.970336 83 C 15.119692 4.804164 3.981759 84 C 17.016882 10.858414 3.414886 85 C 11.139904 7.812973 1.702545 86 C 10.769782 1.828437 4.096744 87 C 11.882898 2.083092 9.787659 88 C 9.715461 7.519062 12.401533 89 H 2.541474 7.469164 3.185877 90 H 2.547951 9.189217 3.720257 91 H 2.882168 7.881122 4.903809 92 H 6.319841 3.188124 2.789871 93 H 7.807641 2.619789 3.610281 94 H 7.835446 4.156861 2.691971 95 H 3.998341 8.904145 11.362649 96 H 2.601123 7.779742 11.223379 97 H 2.518890 9.417084 10.493109 98 H 7.647376 2.695160 9.609554 99 H 6.357921 3.439081 8.606615 100 H 5.974064 2.847365 10.264037 101 H 2.046014 12.398600 10.896937 102 H 1.843061 11.306843 9.481710 103 H 1.321511 13.019741 9.373891 104 H 1.610795 13.464247 4.473213 105 H 2.614045 13.447834 2.982249 106 H 3.170085 14.346921 4.434519 107 H 7.280934 9.422993 2.309407 108 H 8.698750 9.996280 1.388333 109 H 7.044471 10.378912 0.805833 110 H 8.280932 12.293372 11.679656 111 H 8.731023 10.996070 12.827834 112 H 7.214550 11.927143 13.081994 113 H 5.839272 17.011980 10.396912 114 H 4.838549 15.690454 9.694265 115 H 6.133211 16.452825 8.711241 116 H 11.707941 17.389038 11.533509 117 H 13.186274 16.630004 10.856031 118 H 11.930994 15.608941 11.620499 119 H 11.675527 17.347454 5.033886 120 H 11.745883 17.790975 3.294788 121 H 13.112009 16.895420 4.059305 122 H 4.779993 15.573889 3.534998 123 H 6.157265 14.878645 2.626598 124 H 5.988217 16.664089 2.779221 125 H 11.019962 11.279340 1.031606 126 H 12.071051 12.728782 0.971426 127 H 10.835605 12.569098 2.265305 128 H 16.733885 14.789142 3.077410 129 H 17.275341 13.861499 4.518518 130 H 17.211425 15.652698 4.576915 131 H 15.030110 16.263899 9.572601 132 H 16.803102 15.997838 9.456526 133 H 15.936044 15.608922 10.981605 134 H 11.373700 10.317641 12.628466 135 H 12.826342 11.206872 13.205521 136 H 12.888340 10.261740 11.685106 137 H 17.379599 11.521110 9.993816 138 H 17.445691 10.073659 8.932371 139 H 17.991597 9.957239 10.644163 140 H 14.231418 3.706346 10.773958 141 H 13.589236 5.232171 11.456876 142 H 15.340138 4.842223 11.610576 143 H 15.451670 4.850254 5.023621 144 H 15.984474 4.770498 3.307316 145 H 14.480486 3.925451 3.829258 146 H 17.397016 11.849165 3.686664 147 H 16.156127 10.966763 2.746007 148 H 17.808867 10.278397 2.923607 149 H 12.041971 7.846176 2.321090 150 H 10.863166 8.832938 1.410645 151 H 11.318838 7.201816 0.808445 152 H 9.690639 1.880477 4.259336 153 H 11.184043 0.968394 4.637066 154 H 10.994152 1.742991 3.026688 155 H 12.856527 2.461495 9.461619 156 H 11.690463 1.102861 9.334502 157 H 11.848997 2.000210 10.881771 158 H 9.751780 8.503650 12.885684 159 H 9.677755 6.728456 13.161436 160 H 8.834653 7.464622 11.753940 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.002059 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.566918 Norm of Displacement of Cartesian Coordinates: 0.923611 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 41 -18979.0100787 -0.0030685 0.010124 0.245463 Step 41 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.306855E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.101245E-01 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.245463E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.615066Ha -20.4326563Ha 1.47E-02 19.0m 1 Ef -18978.615112Ha -20.4327023Ha 1.15E-02 19.0m 2 Ef -18978.622822Ha -20.4404118Ha 2.51E-03 19.1m 3 Ef -18978.622235Ha -20.4398250Ha 1.20E-03 19.1m 4 Ef -18978.622096Ha -20.4396859Ha 6.35E-04 19.1m 5 Ef -18978.622080Ha -20.4396697Ha 3.57E-04 19.1m 6 Ef -18978.622098Ha -20.4396878Ha 9.29E-05 19.1m 7 Ef -18978.622115Ha -20.4397049Ha 4.11E-05 19.2m 8 Ef -18978.622118Ha -20.4397082Ha 1.91E-05 19.2m 9 Ef -18978.622119Ha -20.4397093Ha 1.10E-05 19.2m 10 Ef -18978.622120Ha -20.4397104Ha 6.59E-06 19.2m 11 Ef -18978.622122Ha -20.4397116Ha 2.95E-06 19.2m 12 Ef -18978.622122Ha -20.4397123Ha 1.20E-06 19.3m 13 Ef -18978.622123Ha -20.4397125Ha 7.17E-07 19.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17111Ha -4.656eV Energy of Lowest Unoccupied Molecular Orbital: -0.11477Ha -3.123eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.720983 18.660379 17.710351 -0.003267 0.002174 0.001194 df S 13.211794 19.321822 21.482426 0.001955 0.000434 0.000287 df Au 16.797232 21.082472 8.813292 -0.002793 -0.002451 -0.001508 df S 14.614874 22.400886 5.014646 0.000650 0.001058 0.002677 df Au 17.956384 24.447283 13.298535 -0.000619 0.004801 -0.000449 df Au 22.019558 27.001792 15.625614 -0.001754 -0.002167 -0.001847 df Au 13.245632 25.507699 10.932011 0.001000 -0.002703 0.000873 df Au 14.534219 15.357974 13.208497 -0.003355 -0.003469 0.001154 df Au 10.231094 17.709441 15.420860 0.000827 0.001270 0.001672 df Au 16.072794 10.701430 10.928621 0.001045 0.001557 -0.000266 df Au 23.179941 22.461965 13.388527 -0.002742 -0.002771 0.001392 df Au 26.834946 20.313890 16.437892 0.003959 0.002574 0.000656 df Au 21.871403 26.450331 10.302499 0.002207 0.001792 0.000866 df Au 27.423271 20.575744 11.127322 -0.002764 0.000295 -0.000571 df Au 13.687838 20.885014 13.215975 0.003980 -0.001884 -0.001502 df S 7.163854 14.892441 17.275787 0.001517 -0.001321 -0.000074 df S 31.308473 18.869902 9.422821 -0.000310 -0.001078 -0.000158 df Au 24.154046 16.923979 13.333014 0.004521 -0.000641 0.000298 df Au 20.234445 21.605726 17.787371 0.004926 -0.000688 0.001272 df S 22.017292 23.451855 21.561337 -0.001644 0.000058 -0.002183 df Au 22.001225 19.714538 8.852009 0.001127 0.002309 -0.001307 df S 24.178639 21.003950 5.018241 -0.001418 -0.000981 0.000000 df Au 24.284741 12.097379 15.605899 -0.001208 0.002200 -0.000421 df S 21.299439 29.166222 6.703342 -0.000032 -0.000226 0.000112 df S 21.324371 31.003271 17.731915 -0.000225 0.000135 0.000726 df Au 19.796389 13.363647 13.325798 -0.000196 0.001481 0.000345 df S 28.033220 10.501230 17.706848 -0.000474 0.000463 0.001207 df Au 23.927746 12.534225 10.258061 0.000569 -0.004421 -0.002023 df S 26.692071 11.838809 6.726869 -0.000485 0.000590 0.000748 df S 29.466545 18.955218 19.875958 -0.000358 -0.000706 0.000370 df Au 15.956369 11.298584 16.231555 -0.001276 -0.002273 -0.002202 df S 13.574331 9.221743 19.521504 -0.000128 0.000361 0.000425 df S 12.670054 8.211966 9.185947 -0.001230 0.000160 -0.000059 df S 12.827992 29.711867 9.178405 0.001134 0.000174 -0.000260 df Au 20.587810 16.304019 17.813813 -0.000523 -0.001978 0.002757 df S 21.303965 13.851612 21.608668 -0.000401 0.001008 0.000237 df Au 18.171179 15.948332 8.791398 0.001419 0.000192 -0.003128 df S 18.333434 13.424421 4.980005 0.001108 0.001179 0.001613 df Au 13.571691 25.163117 16.227574 -0.003636 0.001491 -0.001157 df Au 10.945676 17.774161 10.080187 -0.003480 0.002354 -0.001287 df S 9.019285 15.797452 6.464114 -0.000008 0.000094 0.000274 df S 13.170852 28.142524 19.643037 0.001022 0.000227 0.000427 df Au 10.369187 12.065396 18.406614 -0.000373 -0.000321 0.000234 df Au 10.934929 12.058454 7.853114 0.001109 0.000731 0.000084 df Au 17.248711 29.545167 18.669808 0.000109 -0.000232 0.000493 df Au 17.053014 29.423110 7.911827 -0.000270 0.000165 -0.000319 df Au 28.688798 14.773904 18.693588 -0.000852 0.000489 -0.000906 df Au 28.982200 15.359561 8.092799 -0.000166 0.000293 -0.000016 df Au 19.998739 9.835095 7.023710 -0.000805 -0.001255 -0.000833 df S 21.921029 6.297897 8.940550 0.001389 0.001422 0.001284 df Au 20.654960 6.592460 13.178042 -0.001425 -0.000604 -0.000262 df Au 20.685356 10.026259 19.407147 0.001964 -0.000656 0.001149 df S 19.885858 6.067817 17.518417 0.000713 0.000614 -0.000505 df Au 26.307245 24.312263 7.116905 0.001102 0.000113 -0.001098 df S 28.336990 27.827578 8.957940 -0.000625 0.000301 0.000355 df Au 28.634975 26.762786 13.252562 0.000381 0.000007 -0.000207 df Au 25.672027 24.949760 19.476186 0.000929 0.001657 0.001749 df S 29.490990 26.280576 17.583776 -0.000195 -0.001420 -0.001116 df Au 10.605092 22.562894 6.955800 -0.001891 0.000619 -0.002470 df S 6.539887 22.553300 8.793752 0.000842 -0.000882 0.001111 df Au 7.157662 23.270666 13.135731 -0.000171 -0.000486 0.000062 df Au 10.121799 21.715028 19.332681 -0.000713 -0.001075 0.000731 df S 7.035164 24.336048 17.443863 -0.000040 0.000389 -0.000171 df Au 18.903895 18.885961 13.293337 -0.000390 0.001233 -0.000587 df C 5.671374 15.489694 7.340321 0.000266 -0.000008 -0.000352 df C 13.649555 6.654733 6.242093 0.000186 0.000009 0.000593 df C 6.034474 16.153722 20.309012 0.000088 0.000309 -0.000262 df C 12.703279 6.212473 18.004154 0.000270 -0.000337 0.000036 df C 3.918217 23.253043 18.513833 -0.000244 0.000460 0.000238 df C 4.970573 25.455876 7.718411 0.000612 0.000134 -0.000306 df C 14.535033 19.430485 3.200390 0.000172 -0.000180 -0.000456 df C 14.979367 21.728019 23.247524 -0.000514 0.001031 -0.000451 df C 11.018520 30.531760 18.315018 0.000453 0.000229 -0.000027 df C 22.870710 31.159272 20.839007 -0.000418 0.000168 0.000178 df C 22.724421 32.187359 7.668196 -0.000120 -0.000086 0.000157 df C 11.029818 29.666274 6.206934 -0.000372 0.000522 -0.000147 df C 21.774197 22.681101 3.156417 0.000769 0.000118 -0.000109 df C 31.630512 27.821987 7.869139 -0.000522 0.000514 0.000229 df C 29.975265 29.552239 18.650190 0.000331 0.000133 0.000440 df C 23.139337 20.648483 23.292005 -0.001275 -0.000249 0.001069 df C 32.668368 19.697410 18.745626 -0.000326 -0.000033 -0.000402 df C 27.324720 9.050518 20.786320 -0.000038 0.000141 0.000145 df C 28.571935 9.054252 7.610402 0.000252 -0.000109 0.000236 df C 32.183487 20.490834 6.478156 0.000043 0.000141 0.000040 df C 21.037232 14.782288 3.281241 0.000294 0.000556 0.000601 df C 20.325447 3.449894 7.759749 -0.000471 -0.000286 -0.000625 df C 22.490958 3.993964 18.484661 -0.000368 0.000250 -0.000137 df C 18.349415 14.245291 23.378940 0.000906 -0.000074 -0.000883 df H 4.797833 14.112791 6.059671 -0.000049 0.000097 0.000009 df H 4.804993 17.356631 7.090423 0.000022 -0.000031 -0.000097 df H 5.461663 14.872518 9.305612 0.000038 -0.000098 0.000226 df H 11.938584 6.126855 5.195477 -0.000280 -0.000143 0.000094 df H 14.703057 4.947554 6.753697 -0.000048 0.000324 -0.000190 df H 14.845661 7.891727 5.090529 0.000017 0.000088 -0.000082 df H 7.602994 16.775951 21.506316 0.000057 -0.000015 0.000115 df H 4.961176 14.650903 21.254235 -0.000106 -0.000094 0.000023 df H 4.785816 17.757783 19.909241 0.000012 0.000136 0.000025 df H 14.409133 5.035173 17.979865 0.000062 0.000250 -0.000177 df H 12.031239 6.517170 16.070165 0.000041 0.000223 0.000013 df H 11.223328 5.319799 19.150756 -0.000059 0.000015 0.000098 df H 3.870496 23.392978 20.581775 0.000118 0.000093 0.000077 df H 3.548119 21.308245 17.915710 -0.000097 0.000269 0.000011 df H 2.504211 24.524018 17.686262 0.000192 0.000251 -0.000008 df H 3.043975 25.453988 8.487598 -0.000240 -0.000118 0.000020 df H 4.908287 25.417589 5.647704 0.000141 -0.000021 0.000126 df H 5.986460 27.129749 8.375609 -0.000334 -0.000754 -0.000054 df H 13.838097 17.858278 4.352745 0.000040 -0.000584 0.000521 df H 16.471736 19.012893 2.591545 -0.000047 -0.000987 0.000015 df H 13.314304 19.700732 1.548330 0.000393 -0.000427 0.000146 df H 15.699214 23.205084 21.995008 -0.000101 -0.000772 0.000065 df H 16.568377 20.767727 24.172482 -0.000164 -0.000290 -0.000026 df H 13.718997 22.542779 24.676521 -0.000117 -0.000331 -0.000050 df H 11.055623 32.192388 19.556534 -0.000302 -0.000083 -0.000028 df H 9.124119 29.688559 18.303372 -0.000194 -0.000131 -0.000019 df H 11.565452 31.057902 16.387728 -0.000039 0.000187 -0.000256 df H 22.097839 32.807515 21.831067 -0.000019 -0.000154 -0.000139 df H 24.904172 31.413269 20.533914 0.000122 -0.000104 0.000104 df H 22.544707 29.444274 21.947700 0.000017 0.000442 -0.000080 df H 22.091590 32.752813 9.554851 0.000064 0.000195 -0.000409 df H 22.178943 33.620993 6.272513 -0.000044 0.000137 0.000016 df H 24.780058 31.914594 7.666356 0.000056 -0.000116 0.000226 df H 9.023810 29.472108 6.683252 0.000199 -0.000137 -0.000043 df H 11.614436 28.091268 4.998972 0.000091 0.000105 0.000124 df H 11.350442 31.472596 5.242334 0.000139 -0.000094 0.000244 df H 20.749097 21.262126 2.041170 -0.000015 -0.000006 -0.000500 df H 22.732731 23.998117 1.875558 -0.000069 -0.000122 -0.000005 df H 20.447848 23.709320 4.368022 -0.000350 0.000145 0.000409 df H 31.623240 27.910493 5.798650 0.000071 -0.000027 0.000078 df H 32.628776 26.127149 8.507537 0.000132 -0.000187 0.000050 df H 32.547011 29.511353 8.645407 -0.000114 -0.000087 -0.000217 df H 28.387915 30.748249 18.076293 -0.000354 -0.000489 0.000179 df H 31.735065 30.242903 17.796735 0.000261 -0.000134 -0.000189 df H 30.150655 29.524473 20.715730 -0.000069 -0.000061 -0.000094 df H 21.473553 19.589338 23.919635 0.000329 -0.000571 -0.000497 df H 24.253318 21.274906 24.924040 0.000375 -0.000886 -0.000199 df H 24.301846 19.431378 22.084306 0.000898 -0.000545 -0.000377 df H 32.881122 21.757487 18.849089 -0.000128 0.000004 0.000117 df H 32.945996 19.054448 16.798079 -0.000007 -0.000084 0.000123 df H 34.027380 18.772767 20.011096 0.000047 0.000129 0.000233 df H 26.895791 7.049018 20.456924 -0.000124 -0.000239 0.000079 df H 25.706821 9.960611 21.702565 -0.000103 -0.000192 -0.000092 df H 29.014660 9.215769 21.978820 0.000168 0.000172 0.000302 df H 29.189112 9.156457 9.581895 -0.000005 0.000142 -0.000310 df H 30.213237 8.971047 6.346083 -0.000104 0.000079 0.000009 df H 27.359174 7.396133 7.330973 -0.000164 -0.000078 -0.000217 df H 32.939190 22.349394 6.988652 -0.000420 -0.000021 0.000004 df H 30.557239 20.725205 5.219208 0.000042 -0.000094 -0.000197 df H 33.658128 19.367881 5.547039 0.000175 0.000060 0.000068 df H 22.716263 14.902844 4.481177 -0.000080 0.000173 -0.000128 df H 20.487172 16.688289 2.682679 0.000021 -0.000002 0.000373 df H 21.431579 13.601420 1.622457 0.000313 0.000051 -0.000300 df H 18.292245 3.534771 8.111939 0.000646 0.000068 0.000216 df H 21.139620 1.821162 8.750727 -0.000183 0.000162 0.000265 df H 20.706262 3.305244 5.728156 0.000496 -0.000054 0.000243 df H 24.303611 4.723071 17.804803 -0.000333 0.000103 -0.000421 df H 22.135758 2.115559 17.680503 -0.000281 0.000029 0.000199 df H 22.479492 3.884965 20.556086 -0.000284 -0.000126 0.000356 df H 18.410786 16.110093 24.285327 0.000211 0.000244 0.000064 df H 18.251541 12.763876 24.826882 0.000067 -0.000182 -0.000043 df H 16.697165 14.141070 22.137542 0.000119 0.000171 0.000029 df binding energy -20.8309895Ha -566.84031eV -13071.904kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.3405481Ha Electrostatic = -0.7487444Ha Exchange-correlation = 7.3436577Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3912770Ha ===================== Total DFT-D energy = -18979.0133996Ha Total Energy Binding E Time Iter Ef -18979.013400Ha -20.8309895Ha 19.4m 15 Df binding energy extrapolated to T=0K -20.8309895 Ha -566.84031 eV Evaluating last optimization step: Predicted energy change = -0.002059 Ha Actual energy change = -0.003321 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.319186 9.874647 9.371914 2 S 6.991381 10.224668 11.368010 3 Au 8.888712 11.156364 4.663793 4 S 7.733858 11.854038 2.653636 5 Au 9.502109 12.936945 7.037282 6 Au 11.652248 14.288733 8.268719 7 Au 7.009287 13.498093 5.784971 8 Au 7.691178 8.127090 6.989636 9 Au 5.414062 9.371432 8.160368 10 Au 8.505356 5.662953 5.783177 11 Au 12.266297 11.886360 7.084903 12 Au 14.200442 10.749648 8.698558 13 Au 11.573848 13.996912 5.451848 14 Au 14.511770 10.888215 5.888325 15 Au 7.243292 11.051873 6.993593 16 S 3.790948 7.880740 9.141953 17 S 16.567730 9.985522 4.986342 18 Au 12.781771 8.955784 7.055527 19 Au 10.707607 11.433258 9.412671 20 S 11.651049 12.410187 11.409768 21 Au 11.642547 10.432484 4.684281 22 S 12.794785 11.114812 2.655539 23 Au 12.850931 6.401657 8.258286 24 S 11.271178 15.434100 3.547256 25 S 11.284371 16.406224 9.383325 26 Au 10.475798 7.071738 7.051709 27 S 14.834541 5.557012 9.370060 28 Au 12.662018 6.632826 5.428332 29 S 14.124836 6.264828 3.559706 30 S 15.593024 10.030669 10.517904 31 Au 8.443747 5.978953 8.589369 32 S 7.183227 4.879936 10.330335 33 S 6.704704 4.345585 4.860994 34 S 6.788281 15.722843 4.857003 35 Au 10.894600 8.627715 9.426664 36 S 11.273573 7.329957 11.434815 37 Au 9.615774 8.439494 4.652207 38 S 9.701636 7.103898 2.635305 39 Au 7.181829 13.315748 8.587262 40 Au 5.792202 9.405681 5.334205 41 S 4.772800 8.359652 3.420662 42 S 6.969715 14.892383 10.394647 43 Au 5.487137 6.384733 9.740361 44 Au 5.786515 6.381059 4.155689 45 Au 9.127625 15.634629 9.879637 46 Au 9.024066 15.570039 4.186759 47 Au 15.181458 7.818013 9.892221 48 Au 15.336720 8.127930 4.282525 49 Au 10.582877 5.204508 3.716787 50 S 11.600109 3.332703 4.731135 51 Au 10.930134 3.488579 6.973520 52 Au 10.946219 5.305668 10.269820 53 S 10.523143 3.210951 9.270347 54 Au 13.921194 12.865496 3.766104 55 S 14.995289 14.725720 4.740337 56 Au 15.152976 14.162256 7.012954 57 Au 13.585052 13.202845 10.306354 58 S 15.605960 13.907082 9.304934 59 Au 5.611973 11.939769 3.680851 60 S 3.460759 11.934692 4.653453 61 Au 3.787672 12.314306 6.951129 62 Au 5.356225 11.491098 10.230414 63 S 3.722848 12.878082 9.230895 64 Au 10.003511 9.994020 7.034531 65 C 3.001162 8.196793 3.884331 66 C 7.223034 3.521533 3.303173 67 C 3.193306 8.548181 10.747066 68 C 6.722285 3.287499 9.527388 69 C 2.073431 12.304980 9.797099 70 C 2.630314 13.470669 4.084407 71 C 7.691608 10.282170 1.693573 72 C 7.926740 11.497973 12.302060 73 C 5.830750 16.156712 9.691890 74 C 12.102659 16.488776 11.027528 75 C 12.025246 17.032817 4.057835 76 C 5.836728 15.698716 3.284568 77 C 11.522409 12.002322 1.670304 78 C 16.738146 14.722761 4.164169 79 C 15.862227 15.638371 9.869256 80 C 12.244810 10.926707 12.325598 81 C 17.287356 10.423421 9.919758 82 C 14.459619 4.789328 10.999647 83 C 15.119617 4.791304 4.027251 84 C 17.030768 10.843282 3.428092 85 C 11.132424 7.822450 1.736358 86 C 10.755763 1.825605 4.106282 87 C 11.901702 2.113515 9.781661 88 C 9.710092 7.538283 12.371602 89 H 2.538904 7.468168 3.206640 90 H 2.542693 9.184733 3.752090 91 H 2.890187 7.870198 4.924318 92 H 6.317627 3.242192 2.749328 93 H 7.780523 2.618133 3.573903 94 H 7.855985 4.176122 2.693792 95 H 4.023331 8.877451 11.380652 96 H 2.625342 7.752924 11.247257 97 H 2.532545 9.397014 10.535516 98 H 7.624985 2.664499 9.514535 99 H 6.366658 3.448738 8.503965 100 H 5.939130 2.815117 10.134144 101 H 2.048178 12.379031 10.891406 102 H 1.877583 11.275838 9.480585 103 H 1.325171 12.977551 9.359167 104 H 1.610802 13.469670 4.491444 105 H 2.597354 13.450409 2.988636 106 H 3.167898 14.356445 4.432181 107 H 7.322806 9.450194 2.303373 108 H 8.716467 10.061190 1.371387 109 H 7.045626 10.425179 0.819341 110 H 8.307666 12.279602 11.639257 111 H 8.767608 10.989808 12.791526 112 H 7.259780 11.929125 13.058252 113 H 5.850384 17.035478 10.348872 114 H 4.828276 15.710509 9.685727 115 H 6.120174 16.435134 8.672012 116 H 11.693673 17.360989 11.552503 117 H 13.178720 16.623186 10.866079 118 H 11.930145 15.581239 11.614223 119 H 11.690366 17.332042 5.056209 120 H 11.736591 17.791463 3.319271 121 H 13.113042 16.888476 4.056861 122 H 4.775195 15.595968 3.536625 123 H 6.146095 14.865259 2.645342 124 H 6.006395 16.654580 2.774123 125 H 10.979949 11.251432 1.080141 126 H 12.029643 12.699257 0.992503 127 H 10.820535 12.546432 2.311458 128 H 16.734298 14.769597 3.068513 129 H 17.266405 13.825892 4.501995 130 H 17.223136 15.616736 4.574952 131 H 15.022237 16.271273 9.565562 132 H 16.793473 16.003855 9.417627 133 H 15.955040 15.623678 10.962292 134 H 11.363315 10.366231 12.657726 135 H 12.834303 11.258195 13.189234 136 H 12.859983 10.282642 11.686512 137 H 17.399941 11.513566 9.974508 138 H 17.434270 10.083179 8.889161 139 H 18.006514 9.934121 10.589416 140 H 14.232640 3.730180 10.825338 141 H 13.603464 5.270928 11.484503 142 H 15.353897 4.876775 11.630690 143 H 15.446213 4.845389 5.070521 144 H 15.988156 4.747274 3.358203 145 H 14.477851 3.913865 3.879384 146 H 17.430669 11.826790 3.698235 147 H 16.170194 10.967306 2.761886 148 H 17.811114 10.249041 2.935367 149 H 12.020929 7.886245 2.371337 150 H 10.841345 8.831062 1.419613 151 H 11.341103 7.197562 0.858567 152 H 9.679839 1.870520 4.292653 153 H 11.186605 0.963718 4.630685 154 H 10.957282 1.749060 3.031210 155 H 12.860917 2.499342 9.421896 156 H 11.713739 1.119506 9.356119 157 H 11.895635 2.055835 10.877812 158 H 9.742568 8.525094 12.851242 159 H 9.658300 6.754352 13.137820 160 H 8.835759 7.483132 11.714683 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.001611 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.515867 Norm of Displacement of Cartesian Coordinates: 0.983595 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 42 -18979.0133996 -0.0033209 0.006917 0.180395 Step 42 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.332090E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.691674E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.180395E+00 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.615897Ha -20.4334865Ha 1.47E-02 19.4m 1 Ef -18978.615773Ha -20.4333632Ha 1.15E-02 19.5m 2 Ef -18978.623515Ha -20.4411053Ha 2.54E-03 19.5m 3 Ef -18978.622904Ha -20.4404938Ha 1.19E-03 19.5m 4 Ef -18978.622770Ha -20.4403595Ha 6.38E-04 19.5m 5 Ef -18978.622752Ha -20.4403417Ha 3.46E-04 19.5m 6 Ef -18978.622771Ha -20.4403609Ha 9.45E-05 19.6m 7 Ef -18978.622787Ha -20.4403767Ha 4.40E-05 19.6m 8 Ef -18978.622793Ha -20.4403828Ha 2.19E-05 19.6m 9 Ef -18978.622794Ha -20.4403843Ha 1.19E-05 19.6m 10 Ef -18978.622795Ha -20.4403853Ha 6.21E-06 19.6m 11 Ef -18978.622796Ha -20.4403855Ha 2.77E-06 19.7m 12 Ef -18978.622796Ha -20.4403856Ha 1.50E-06 19.7m 13 Ef -18978.622796Ha -20.4403858Ha 8.52E-07 19.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17034Ha -4.635eV Energy of Lowest Unoccupied Molecular Orbital: -0.11514Ha -3.133eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.723547 18.568855 17.698226 -0.002895 0.001000 0.000946 df S 13.240608 19.320173 21.471820 0.001710 0.000013 -0.000759 df Au 16.855943 21.149696 8.845796 -0.001497 -0.000790 -0.000430 df S 14.660479 22.469081 5.042668 0.001067 0.000155 0.002238 df Au 17.950751 24.435061 13.307935 -0.000467 0.003895 -0.000616 df Au 22.005981 27.003222 15.632902 -0.001509 -0.002401 -0.001085 df Au 13.241239 25.500245 10.934290 0.000719 -0.003064 -0.000257 df Au 14.542659 15.359710 13.224152 -0.002691 -0.002582 0.001118 df Au 10.232521 17.702260 15.440554 0.000937 0.001155 0.001402 df Au 16.078300 10.700112 10.927747 0.001115 0.001500 -0.000940 df Au 23.173548 22.459010 13.398929 -0.002866 -0.002881 0.001138 df Au 26.836482 20.315388 16.436353 0.003763 0.002220 -0.000125 df Au 21.858229 26.443743 10.309797 0.001871 0.001759 0.000650 df Au 27.420918 20.572878 11.135471 -0.002911 0.000213 -0.000474 df Au 13.690932 20.879688 13.231232 0.004092 -0.001999 -0.001422 df S 7.164572 14.884873 17.295588 0.001326 -0.001055 -0.000045 df S 31.321362 18.866340 9.461914 -0.000239 -0.000959 -0.000327 df Au 24.143537 16.926210 13.343253 0.003641 -0.000255 0.000025 df Au 20.147724 21.657743 17.776585 0.003138 0.000560 0.000446 df S 21.960539 23.505313 21.547304 -0.001381 -0.001032 -0.001493 df Au 22.024845 19.638893 8.891036 0.001906 0.002086 -0.000585 df S 24.155044 20.980916 5.047740 -0.001113 -0.000537 0.000133 df Au 24.289831 12.093608 15.624267 -0.001365 0.002248 -0.000867 df S 21.288205 29.164547 6.718311 0.000112 -0.000187 0.000200 df S 21.316304 31.006959 17.739040 -0.000085 0.000333 0.000655 df Au 19.798499 13.359924 13.345471 0.000205 0.001567 0.000783 df S 28.041816 10.495636 17.721351 -0.000353 -0.000015 0.001211 df Au 23.932350 12.529459 10.291512 0.000573 -0.003951 -0.001177 df S 26.721478 11.814876 6.783669 -0.000269 0.000705 0.000676 df S 29.502617 18.960375 19.848166 -0.000373 -0.000773 0.000533 df Au 15.959579 11.297925 16.239826 -0.000983 -0.001720 -0.001807 df S 13.554121 9.153851 19.467945 0.000648 0.000582 0.000642 df S 12.677972 8.204949 9.182459 -0.001273 0.000303 0.000161 df S 12.813006 29.711623 9.196557 0.000929 0.000059 0.000016 df Au 20.664627 16.344118 17.797755 0.000290 -0.002050 0.001632 df S 21.261047 13.844179 21.582959 -0.000160 0.000400 -0.000877 df Au 18.067887 15.957120 8.828575 -0.000369 -0.000153 -0.001867 df S 18.278052 13.411776 5.020731 0.001190 0.000950 0.001664 df Au 13.567573 25.163579 16.231804 -0.003677 0.001244 -0.000774 df Au 10.949433 17.766217 10.105217 -0.002943 0.001944 -0.000400 df S 9.006069 15.795685 6.494141 0.000058 -0.000002 -0.000361 df S 13.148851 28.158166 19.628007 0.000614 0.000025 0.000065 df Au 10.359024 12.027049 18.388845 -0.000594 -0.000452 0.000293 df Au 10.927323 12.056334 7.879107 0.000738 0.000730 0.000389 df Au 17.234217 29.550716 18.663002 0.000008 -0.000292 0.000373 df Au 17.043995 29.428285 7.939534 -0.000099 0.000242 -0.000169 df Au 28.715309 14.775807 18.678272 -0.000589 0.000479 -0.000801 df Au 29.003703 15.344468 8.142599 -0.000140 0.000238 -0.000000 df Au 19.986865 9.824951 7.026069 -0.000679 -0.001358 -0.001403 df S 21.921938 6.282522 8.917486 0.001266 0.001091 0.001090 df Au 20.654527 6.582238 13.157702 -0.001087 -0.000353 -0.000140 df Au 20.655751 10.014580 19.389399 0.002022 -0.001222 0.001344 df S 19.870812 6.055903 17.498685 -0.000810 0.000949 -0.000469 df Au 26.297137 24.289164 7.130595 0.001408 -0.000062 -0.000743 df S 28.340306 27.802327 8.957319 -0.000459 0.000298 0.000537 df Au 28.614241 26.750993 13.257833 -0.000109 0.000029 0.000057 df Au 25.619685 24.988149 19.460143 -0.000167 0.002241 0.001270 df S 29.462935 26.288392 17.593448 -0.000002 -0.001409 -0.000669 df Au 10.644248 22.620232 6.969583 -0.000973 0.001757 -0.001604 df S 6.565407 22.584873 8.780267 0.000761 -0.000489 0.000899 df Au 7.202244 23.295045 13.121933 -0.000224 -0.000744 0.000302 df Au 10.156021 21.732478 19.335289 -0.001184 -0.000646 0.000888 df S 7.075414 24.348961 17.433482 0.000534 0.000955 -0.000432 df Au 18.903275 18.880057 13.305825 -0.000564 0.000814 -0.000348 df C 5.666528 15.475492 7.403491 0.000341 -0.000408 0.000150 df C 13.668527 6.679721 6.222909 -0.000261 -0.000246 0.000449 df C 6.060153 16.113341 20.351531 -0.000047 0.000037 -0.000118 df C 12.671561 6.187667 17.869793 -0.000026 -0.000267 -0.000208 df C 3.976677 23.196769 18.483371 0.000239 0.000376 0.000100 df C 4.950872 25.466023 7.712744 -0.000071 0.000008 -0.000315 df C 14.567267 19.544809 3.161075 -0.000080 -0.000850 -0.000615 df C 15.069614 21.721599 23.185114 -0.000285 0.000080 -0.000414 df C 11.010420 30.551956 18.287038 0.000064 0.000118 -0.000280 df C 22.871440 31.121507 20.844015 -0.000036 0.000072 -0.000191 df C 22.727207 32.176314 7.690283 0.000041 0.000035 -0.000193 df C 11.022837 29.648548 6.219420 -0.000266 0.000427 -0.000096 df C 21.698052 22.640824 3.240436 -0.000339 -0.000165 0.000394 df C 31.631326 27.772035 7.859894 -0.000287 -0.000105 -0.000017 df C 29.985982 29.565760 18.625901 0.000446 0.000469 -0.000003 df C 23.102150 20.759695 23.348027 -0.000343 -0.000851 0.001101 df C 32.690828 19.688524 18.668227 -0.000366 -0.000151 -0.000396 df C 27.340800 9.087843 20.822225 0.000433 0.000041 0.000303 df C 28.585219 9.034781 7.715062 -0.000101 -0.000094 0.000093 df C 32.210585 20.468685 6.511967 0.000029 0.000066 0.000062 df C 20.972177 14.758444 3.302240 0.000021 -0.000211 0.000290 df C 20.324325 3.441934 7.724419 -0.000194 -0.000113 -0.000524 df C 22.515194 4.030222 18.474200 -0.000094 0.000686 -0.000045 df C 18.271250 14.263365 23.294991 0.000852 0.000324 -0.000647 df H 4.784894 14.101485 6.125148 -0.000014 0.000074 -0.000002 df H 4.792505 17.341432 7.170136 0.000006 0.000044 -0.000030 df H 5.475983 14.849613 9.366960 -0.000092 -0.000003 -0.000034 df H 11.966845 6.199698 5.140472 0.000126 0.000056 0.000054 df H 14.687084 4.945521 6.718665 0.000022 0.000073 -0.000281 df H 14.901147 7.916984 5.110571 0.000173 0.000275 -0.000106 df H 7.637966 16.728729 21.539854 0.000002 -0.000037 0.000031 df H 4.999816 14.598816 21.291685 -0.000104 0.000001 -0.000043 df H 4.803030 17.716842 19.979728 0.000056 0.000002 0.000042 df H 14.361087 4.986417 17.852121 -0.000000 0.000149 -0.000105 df H 12.037398 6.537422 15.930558 -0.000060 0.000014 0.000013 df H 11.160977 5.289208 18.970361 0.000043 -0.000094 0.000034 df H 3.908664 23.343175 20.550331 0.000104 0.000088 0.000035 df H 3.661110 21.240214 17.890219 -0.000115 0.000165 0.000002 df H 2.535353 24.426929 17.641614 0.000175 0.000088 0.000141 df H 3.034976 25.443751 8.506589 -0.000220 -0.000188 -0.000017 df H 4.862676 25.413708 5.642760 0.000065 -0.000121 0.000019 df H 5.955094 27.157402 8.347852 -0.000043 -0.000306 0.000101 df H 13.898124 17.938653 4.279550 0.000287 -0.000154 -0.000185 df H 16.501502 19.171062 2.519882 0.000007 -0.000178 0.000514 df H 13.320243 19.853943 1.534816 -0.000151 -0.000067 0.000008 df H 15.785321 23.183016 21.908943 0.000213 -0.000080 -0.000081 df H 16.666018 20.759754 24.096030 0.000122 0.000077 0.000169 df H 13.845980 22.570503 24.626736 0.000157 -0.000068 -0.000042 df H 11.082944 32.229819 19.504484 -0.000115 0.000038 0.000185 df H 9.106840 29.732111 18.306975 0.000085 0.000084 0.000124 df H 11.544687 31.040429 16.346968 -0.000104 -0.000108 -0.000197 df H 22.093847 32.747920 21.868640 -0.000038 -0.000155 -0.000136 df H 24.901586 31.393906 20.533439 0.000049 -0.000102 0.000063 df H 22.560271 29.383327 21.923211 -0.000047 0.000013 0.000238 df H 22.119164 32.720746 9.592595 -0.000159 0.000114 0.000002 df H 22.163059 33.621277 6.314288 0.000059 -0.000071 -0.000037 df H 24.782194 31.902480 7.656909 -0.000010 -0.000161 0.000152 df H 9.012775 29.488044 6.693657 0.000010 -0.000065 -0.000080 df H 11.589563 28.048350 5.035282 0.000109 -0.000011 0.000073 df H 11.364924 31.435156 5.225933 0.000071 -0.000323 0.000068 df H 20.653587 21.212890 2.156390 -0.000009 0.000121 -0.000411 df H 22.618986 23.958688 1.932472 -0.000040 0.000004 0.000047 df H 20.397041 23.666923 4.477762 -0.000106 -0.000073 0.000039 df H 31.616374 27.875233 5.789581 0.000013 -0.000010 -0.000115 df H 32.613006 26.063365 8.482937 -0.000023 0.000121 -0.000102 df H 32.566388 29.446437 8.647338 -0.000067 0.000028 -0.000029 df H 28.404689 30.776657 18.066655 -0.000122 -0.000238 0.000231 df H 31.739545 30.233424 17.742714 0.000054 -0.000115 -0.000264 df H 30.194305 29.548325 20.689138 -0.000002 -0.000288 0.000036 df H 21.439072 19.732453 24.033160 0.000056 -0.000071 -0.000645 df H 24.233454 21.453025 24.941588 0.000479 -0.000002 -0.000138 df H 24.245102 19.503134 22.166925 0.000305 0.000064 -0.000011 df H 32.926986 21.745134 18.789261 0.000063 0.000012 0.000144 df H 32.926741 19.066405 16.708103 -0.000049 -0.000002 0.000125 df H 34.066032 18.736425 19.895161 0.000066 0.000119 0.000158 df H 26.896160 7.086370 20.519302 -0.000028 0.000049 0.000066 df H 25.735178 10.020874 21.737531 -0.000244 -0.000141 -0.000091 df H 29.039222 9.256927 22.000227 -0.000015 0.000210 0.000109 df H 29.187844 9.155439 9.690775 0.000038 -0.000016 -0.000169 df H 30.236727 8.930632 6.465060 -0.000071 0.000015 0.000008 df H 27.370352 7.377011 7.446140 0.000020 0.000027 -0.000060 df H 33.001629 22.314656 7.016544 -0.000336 0.000106 0.000013 df H 30.582886 20.728125 5.260486 0.000044 -0.000145 -0.000144 df H 33.663213 19.321069 5.576703 0.000184 0.000128 0.000154 df H 22.646458 14.919078 4.505236 -0.000066 0.000139 -0.000067 df H 20.409131 16.645691 2.657003 0.000105 0.000211 0.000271 df H 21.380157 13.543482 1.672728 0.000175 0.000102 0.000011 df H 18.295074 3.502396 8.111039 0.000266 0.000032 0.000079 df H 21.173441 1.805121 8.672771 0.000019 0.000204 0.000212 df H 20.668546 3.332330 5.683817 0.000404 -0.000121 0.000232 df H 24.314534 4.763621 17.762727 -0.000112 -0.000142 -0.000172 df H 22.175509 2.129852 17.714321 -0.000166 -0.000299 0.000164 df H 22.530500 3.965331 20.546520 -0.000115 0.000173 0.000143 df H 18.316679 16.130501 24.195985 -0.000234 0.000029 0.000288 df H 18.133445 12.791353 24.749166 -0.000209 -0.000027 0.000168 df H 16.643063 14.159262 22.021013 -0.000159 0.000153 -0.000163 df binding energy -20.8332069Ha -566.90065eV -13073.296kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.5558425Ha Electrostatic = -0.5379938Ha Exchange-correlation = 7.3475282Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3928211Ha ===================== Total DFT-D energy = -18979.0156170Ha Total Energy Binding E Time Iter Ef -18979.015617Ha -20.8332069Ha 19.8m 15 Df binding energy extrapolated to T=0K -20.8332069 Ha -566.90065 eV Evaluating last optimization step: Predicted energy change = -0.001611 Ha Actual energy change = -0.002217 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320543 9.826215 9.365498 2 S 7.006628 10.223795 11.362398 3 Au 8.919781 11.191937 4.680994 4 S 7.757992 11.890125 2.668465 5 Au 9.499128 12.930478 7.042256 6 Au 11.645063 14.289490 8.272575 7 Au 7.006962 13.494149 5.786177 8 Au 7.695644 8.128009 6.997920 9 Au 5.414817 9.367633 8.170789 10 Au 8.508270 5.662255 5.782715 11 Au 12.262913 11.884797 7.090408 12 Au 14.201255 10.750441 8.697743 13 Au 11.566877 13.993426 5.455710 14 Au 14.510525 10.886698 5.892638 15 Au 7.244929 11.049055 7.001666 16 S 3.791328 7.876736 9.152431 17 S 16.574551 9.983637 5.007030 18 Au 12.776209 8.956965 7.060946 19 Au 10.661716 11.460784 9.406964 20 S 11.621017 12.438476 11.402342 21 Au 11.655046 10.392455 4.704933 22 S 12.782299 11.102623 2.671149 23 Au 12.853625 6.399662 8.268006 24 S 11.265233 15.433214 3.555177 25 S 11.280102 16.408176 9.387095 26 Au 10.476915 7.069767 7.062119 27 S 14.839090 5.554051 9.377735 28 Au 12.664454 6.630304 5.446034 29 S 14.140397 6.252163 3.589763 30 S 15.612113 10.033398 10.503197 31 Au 8.445446 5.978605 8.593746 32 S 7.172532 4.844009 10.301993 33 S 6.708894 4.341872 4.859148 34 S 6.780351 15.722714 4.866608 35 Au 10.935250 8.648935 9.418166 36 S 11.250861 7.326024 11.421210 37 Au 9.561114 8.444144 4.671881 38 S 9.672329 7.097206 2.656857 39 Au 7.179650 13.315993 8.589501 40 Au 5.794190 9.401477 5.347451 41 S 4.765806 8.358717 3.436551 42 S 6.958072 14.900660 10.386694 43 Au 5.481759 6.364440 9.730958 44 Au 5.782491 6.379937 4.169444 45 Au 9.119955 15.637566 9.876036 46 Au 9.019294 15.572778 4.201420 47 Au 15.195487 7.819020 9.884116 48 Au 15.348099 8.119943 4.308878 49 Au 10.576593 5.199140 3.718035 50 S 11.600590 3.324567 4.718930 51 Au 10.929905 3.483170 6.962756 52 Au 10.930553 5.299488 10.260428 53 S 10.515181 3.204646 9.259905 54 Au 13.915845 12.853272 3.773348 55 S 14.997044 14.712358 4.740009 56 Au 15.142004 14.156016 7.015743 57 Au 13.557354 13.223159 10.297864 58 S 15.591114 13.911218 9.310052 59 Au 5.632693 11.970111 3.688145 60 S 3.474264 11.951400 4.646317 61 Au 3.811264 12.327207 6.943828 62 Au 5.374335 11.500332 10.231794 63 S 3.744148 12.884915 9.225401 64 Au 10.003182 9.990896 7.041139 65 C 2.998597 8.189278 3.917759 66 C 7.233073 3.534756 3.293022 67 C 3.206895 8.526813 10.769566 68 C 6.705501 3.274372 9.456287 69 C 2.104367 12.275201 9.780979 70 C 2.619889 13.476039 4.081408 71 C 7.708666 10.342668 1.672769 72 C 7.974497 11.494575 12.269034 73 C 5.826463 16.167399 9.677084 74 C 12.103045 16.468792 11.030177 75 C 12.026720 17.026972 4.069522 76 C 5.833034 15.689336 3.291175 77 C 11.482115 11.981008 1.714765 78 C 16.738577 14.696328 4.159277 79 C 15.867898 15.645527 9.856402 80 C 12.225131 10.985557 12.355244 81 C 17.299241 10.418718 9.878801 82 C 14.468128 4.809079 11.018647 83 C 15.126646 4.781000 4.082635 84 C 17.045108 10.831562 3.445984 85 C 11.097998 7.809832 1.747470 86 C 10.755170 1.821393 4.087587 87 C 11.914527 2.132701 9.776126 88 C 9.668729 7.547848 12.327178 89 H 2.532057 7.462184 3.241289 90 H 2.536085 9.176691 3.794273 91 H 2.897765 7.858077 4.956782 92 H 6.332582 3.280739 2.720221 93 H 7.772070 2.617057 3.555365 94 H 7.885348 4.189488 2.704398 95 H 4.041838 8.852462 11.398400 96 H 2.645789 7.725361 11.267075 97 H 2.541654 9.375349 10.572817 98 H 7.599560 2.638698 9.446936 99 H 6.369917 3.459455 8.430088 100 H 5.906135 2.798928 10.038683 101 H 2.068376 12.352676 10.874767 102 H 1.937376 11.239837 9.467096 103 H 1.341651 12.926174 9.335540 104 H 1.606040 13.464253 4.501493 105 H 2.573218 13.448355 2.986020 106 H 3.151300 14.371078 4.417493 107 H 7.354571 9.492726 2.264640 108 H 8.732219 10.144889 1.333464 109 H 7.048769 10.506254 0.812190 110 H 8.353232 12.267924 11.593713 111 H 8.819277 10.985589 12.751070 112 H 7.326977 11.943796 13.031907 113 H 5.864842 17.055286 10.321329 114 H 4.819132 15.733555 9.687634 115 H 6.109185 16.425888 8.650443 116 H 11.691560 17.329453 11.572386 117 H 13.177352 16.612940 10.865828 118 H 11.938381 15.548987 11.601264 119 H 11.704957 17.315073 5.076183 120 H 11.728186 17.791613 3.341377 121 H 13.114172 16.882065 4.051862 122 H 4.769355 15.604401 3.542131 123 H 6.132932 14.842548 2.664557 124 H 6.014059 16.634768 2.765444 125 H 10.929408 11.225378 1.141113 126 H 11.969452 12.678392 1.022620 127 H 10.793649 12.523996 2.369530 128 H 16.730665 14.750938 3.063715 129 H 17.258060 13.792139 4.488977 130 H 17.233391 15.582383 4.575974 131 H 15.031114 16.286306 9.560462 132 H 16.795844 15.998839 9.389040 133 H 15.978138 15.636300 10.948220 134 H 11.345068 10.441965 12.717801 135 H 12.823792 11.352452 13.198520 136 H 12.829956 10.320614 11.730232 137 H 17.424210 11.507029 9.942848 138 H 17.424081 10.089507 8.841548 139 H 18.026968 9.914889 10.528066 140 H 14.232835 3.749945 10.858347 141 H 13.618470 5.302818 11.503006 142 H 15.366894 4.898555 11.642019 143 H 15.445542 4.844850 5.128137 144 H 16.000587 4.725887 3.421162 145 H 14.483767 3.903746 3.940328 146 H 17.463710 11.808408 3.712995 147 H 16.183767 10.968851 2.783729 148 H 17.813805 10.224270 2.951064 149 H 11.983990 7.894836 2.384068 150 H 10.800047 8.808520 1.406025 151 H 11.313892 7.166902 0.885169 152 H 9.681336 1.853388 4.292177 153 H 11.204502 0.955229 4.589433 154 H 10.937324 1.763393 3.007746 155 H 12.866697 2.520799 9.399630 156 H 11.734774 1.127069 9.374015 157 H 11.922627 2.098363 10.872750 158 H 9.692769 8.535894 12.803964 159 H 9.595806 6.768892 13.096695 160 H 8.807130 7.492759 11.653018 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000415 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.277993 Norm of Displacement of Cartesian Coordinates: 0.483521 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 43 -18979.0156170 -0.0022174 0.001710 0.092399 Step 43 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.221742E-02 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.171030E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.923993E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.621064Ha -20.4386535Ha 1.46E-02 19.9m 1 Ef -18978.615620Ha -20.4332103Ha 1.14E-02 19.9m 2 Ef -18978.623408Ha -20.4409976Ha 2.48E-03 19.9m 3 Ef -18978.622764Ha -20.4403535Ha 1.20E-03 19.9m 4 Ef -18978.622643Ha -20.4402333Ha 7.45E-04 20.0m 5 Ef -18978.622614Ha -20.4402035Ha 4.72E-04 20.0m 6 Ef -18978.622623Ha -20.4402127Ha 9.14E-05 20.0m 7 Ef -18978.622642Ha -20.4402316Ha 4.04E-05 20.0m 8 Ef -18978.622647Ha -20.4402370Ha 2.01E-05 20.0m 9 Ef -18978.622649Ha -20.4402387Ha 1.11E-05 20.0m 10 Ef -18978.622650Ha -20.4402395Ha 6.19E-06 20.1m 11 Ef -18978.622650Ha -20.4402399Ha 2.61E-06 20.1m 12 Ef -18978.622650Ha -20.4402402Ha 1.29E-06 20.1m 13 Ef -18978.622650Ha -20.4402404Ha 7.66E-07 20.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16978Ha -4.620eV Energy of Lowest Unoccupied Molecular Orbital: -0.11534Ha -3.139eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729462 18.526298 17.693346 -0.002405 0.000214 0.000495 df S 13.257927 19.321510 21.469250 0.001742 -0.000124 -0.001089 df Au 16.890085 21.184587 8.862408 -0.000620 -0.000167 0.000178 df S 14.681073 22.491444 5.053995 0.001202 -0.000366 0.001860 df Au 17.950196 24.431134 13.312962 -0.000373 0.003314 -0.000676 df Au 22.002035 27.009242 15.634036 -0.001503 -0.002408 -0.000840 df Au 13.240841 25.499849 10.938616 0.000832 -0.002984 -0.000410 df Au 14.551255 15.363580 13.235974 -0.002229 -0.001934 0.001064 df Au 10.235714 17.701760 15.451636 0.001003 0.001230 0.001282 df Au 16.085039 10.700192 10.933953 0.001187 0.001495 -0.001200 df Au 23.172959 22.461627 13.403925 -0.002843 -0.002984 0.000912 df Au 26.841423 20.321241 16.435519 0.003695 0.002211 -0.000466 df Au 21.852938 26.443976 10.310921 0.001738 0.001841 0.000507 df Au 27.422409 20.574425 11.140753 -0.003006 0.000235 -0.000467 df Au 13.694685 20.880027 13.242047 0.004095 -0.002120 -0.001196 df S 7.167605 14.884241 17.306019 0.001246 -0.000895 -0.000099 df S 31.330803 18.867026 9.484504 -0.000194 -0.000879 -0.000361 df Au 24.139432 16.931571 13.350743 0.003074 -0.000050 -0.000172 df Au 20.101706 21.687266 17.771835 0.001839 0.000871 -0.000012 df S 21.938255 23.529131 21.541410 -0.001162 -0.001541 -0.001105 df Au 22.036049 19.599672 8.913205 0.002258 0.001693 -0.000051 df S 24.145042 20.961914 5.063664 -0.001258 -0.000384 0.000183 df Au 24.297268 12.095348 15.633997 -0.001482 0.002232 -0.001175 df S 21.280282 29.169376 6.725029 0.000065 -0.000210 0.000167 df S 21.310399 31.015143 17.735654 -0.000037 0.000377 0.000622 df Au 19.802468 13.361612 13.359350 0.000386 0.001641 0.000993 df S 28.051916 10.495421 17.725220 -0.000273 -0.000321 0.001079 df Au 23.938916 12.529513 10.313406 0.000537 -0.003648 -0.000481 df S 26.741658 11.802556 6.816958 -0.000099 0.000679 0.000617 df S 29.530798 18.966485 19.829078 -0.000505 -0.000672 0.000568 df Au 15.968188 11.299369 16.251772 -0.000732 -0.001517 -0.001452 df S 13.543944 9.121962 19.442502 0.000879 0.000595 0.000715 df S 12.687057 8.199479 9.189215 -0.001133 0.000258 0.000323 df S 12.806338 29.716563 9.214002 0.000796 0.000095 0.000122 df Au 20.702265 16.372046 17.790396 0.000849 -0.001778 0.000993 df S 21.225481 13.846343 21.570972 -0.000287 0.000507 -0.001353 df Au 18.017592 15.965042 8.851381 -0.001358 0.000040 -0.001037 df S 18.240509 13.408834 5.042985 0.001204 0.000807 0.001666 df Au 13.567829 25.168743 16.236179 -0.003708 0.001188 -0.000593 df Au 10.951981 17.762345 10.122856 -0.002707 0.001821 0.000061 df S 8.996353 15.789945 6.518553 0.000163 0.000051 -0.000603 df S 13.139064 28.170526 19.622631 0.000423 -0.000052 -0.000135 df Au 10.355290 12.010406 18.380866 -0.000704 -0.000481 0.000378 df Au 10.917833 12.046755 7.896266 0.000477 0.000594 0.000464 df Au 17.226731 29.559377 18.657477 -0.000044 -0.000293 0.000308 df Au 17.038929 29.436557 7.957750 0.000006 0.000309 -0.000079 df Au 28.741376 14.776342 18.675697 -0.000340 0.000402 -0.000605 df Au 29.018522 15.337813 8.171843 -0.000088 0.000160 -0.000018 df Au 19.977323 9.824619 7.025568 -0.000698 -0.001461 -0.001756 df S 21.924699 6.280540 8.900588 0.001185 0.000951 0.000889 df Au 20.667109 6.573871 13.146176 -0.000975 -0.000237 -0.000111 df Au 20.644458 10.013859 19.375625 0.001899 -0.001246 0.001250 df S 19.877850 6.048832 17.488553 -0.001238 0.001105 -0.000369 df Au 26.290881 24.271587 7.138224 0.001370 -0.000207 -0.000522 df S 28.338534 27.785456 8.957203 -0.000422 0.000136 0.000454 df Au 28.605662 26.740153 13.260191 -0.000194 0.000055 0.000113 df Au 25.607081 24.996878 19.460901 -0.000249 0.002370 0.001285 df S 29.455111 26.288823 17.597566 0.000061 -0.001456 -0.000625 df Au 10.656636 22.628322 6.963191 -0.000901 0.001621 -0.001693 df S 6.572925 22.594388 8.764317 0.000731 -0.000390 0.000865 df Au 7.224934 23.297446 13.105343 -0.000288 -0.000859 0.000403 df Au 10.175564 21.734877 19.330306 -0.001298 -0.000601 0.000764 df S 7.096731 24.345903 17.418689 0.000800 0.001130 -0.000466 df Au 18.904988 18.880197 13.314012 -0.000594 0.000471 -0.000070 df C 5.660197 15.469492 7.444740 0.000259 -0.000480 0.000292 df C 13.672873 6.679530 6.223840 -0.000287 -0.000052 0.000033 df C 6.078341 16.097855 20.373529 -0.000063 -0.000076 -0.000041 df C 12.659535 6.178302 17.803916 -0.000137 -0.000223 -0.000264 df C 4.002869 23.167735 18.454969 0.000326 0.000247 0.000005 df C 4.953611 25.475623 7.703454 -0.000306 -0.000157 -0.000232 df C 14.586924 19.583199 3.153330 -0.000221 -0.000740 -0.000694 df C 15.103823 21.724218 23.164858 -0.000006 -0.000223 -0.000287 df C 11.006292 30.565289 18.275794 -0.000045 0.000147 -0.000265 df C 22.871107 31.117215 20.838592 0.000023 0.000025 -0.000216 df C 22.727516 32.174646 7.705233 0.000078 0.000066 -0.000173 df C 11.017119 29.655723 6.235986 -0.000130 0.000194 -0.000053 df C 21.675102 22.618681 3.272466 -0.000614 -0.000154 0.000495 df C 31.630762 27.752432 7.862582 -0.000111 -0.000164 -0.000066 df C 29.983862 29.570309 18.613786 0.000320 0.000420 -0.000155 df C 23.070094 20.799344 23.365983 0.000103 -0.000753 0.000856 df C 32.709699 19.686701 18.616709 -0.000321 -0.000117 -0.000164 df C 27.349059 9.101052 20.831568 0.000491 0.000125 0.000373 df C 28.603255 9.028905 7.771802 -0.000201 -0.000053 -0.000050 df C 32.223721 20.457313 6.529330 0.000008 0.000075 0.000122 df C 20.921853 14.750597 3.301464 -0.000185 -0.000346 0.000077 df C 20.324919 3.445278 7.699904 -0.000057 0.000004 -0.000126 df C 22.527999 4.031625 18.473537 -0.000005 0.000421 -0.000001 df C 18.216160 14.262125 23.253482 0.000427 0.000320 -0.000334 df H 4.772516 14.096852 6.168921 -0.000014 0.000045 -0.000024 df H 4.784586 17.335720 7.218988 -0.000021 0.000048 0.000003 df H 5.480406 14.840562 9.407920 -0.000099 0.000021 -0.000111 df H 11.971489 6.220141 5.131812 0.000189 0.000128 -0.000040 df H 14.672695 4.933453 6.719004 0.000114 -0.000013 -0.000126 df H 14.921449 7.908459 5.121470 0.000046 0.000067 -0.000037 df H 7.661837 16.710592 21.555532 -0.000021 -0.000057 -0.000010 df H 5.025825 14.577767 21.313113 -0.000077 0.000032 -0.000054 df H 4.816551 17.700700 20.015601 0.000059 -0.000042 0.000033 df H 14.339842 4.963569 17.793771 0.000008 0.000041 -0.000079 df H 12.049868 6.551073 15.861126 -0.000102 -0.000023 0.000039 df H 11.130360 5.279679 18.877962 0.000078 -0.000084 -0.000026 df H 3.921404 23.321163 20.520992 0.000106 0.000088 0.000020 df H 3.711636 21.205616 17.867143 -0.000024 0.000124 0.000037 df H 2.553494 24.380383 17.600930 0.000091 0.000141 0.000131 df H 3.044034 25.456693 8.511384 -0.000149 -0.000139 -0.000048 df H 4.849617 25.417481 5.634077 0.000029 -0.000130 -0.000020 df H 5.962370 27.170105 8.325407 0.000019 0.000014 0.000106 df H 13.932943 17.967438 4.266569 0.000184 0.000052 -0.000128 df H 16.517802 19.227815 2.492154 0.000065 0.000113 0.000503 df H 13.325518 19.899509 1.539722 -0.000112 0.000001 0.000050 df H 15.814561 23.181743 21.880561 0.000254 0.000155 -0.000107 df H 16.703878 20.763237 24.069787 0.000169 0.000137 0.000151 df H 13.890899 22.583341 24.610052 0.000177 0.000136 -0.000019 df H 11.095847 32.252097 19.479350 0.000016 0.000045 0.000137 df H 9.098355 29.756200 18.310555 0.000124 0.000090 0.000138 df H 11.534487 31.035881 16.330117 -0.000111 -0.000187 -0.000057 df H 22.090084 32.732679 21.878725 0.000001 -0.000046 -0.000069 df H 24.898731 31.401930 20.522904 0.000013 -0.000087 0.000003 df H 22.570824 29.367856 21.903087 -0.000062 -0.000158 0.000214 df H 22.136132 32.703434 9.617471 -0.000206 0.000051 0.000103 df H 22.150777 33.629181 6.344631 0.000129 -0.000129 -0.000113 df H 24.782197 31.902838 7.651319 -0.000043 -0.000135 0.000121 df H 9.005909 29.513986 6.712733 -0.000062 -0.000062 -0.000040 df H 11.569179 28.046759 5.056458 0.000024 -0.000018 -0.000013 df H 11.370960 31.436590 5.235041 0.000060 -0.000203 -0.000040 df H 20.618966 21.185451 2.207806 0.000087 0.000077 -0.000294 df H 22.585077 23.929783 1.949772 -0.000048 0.000150 0.000062 df H 20.387775 23.652010 4.516935 -0.000020 -0.000157 -0.000077 df H 31.615484 27.864291 5.792676 -0.000076 0.000023 -0.000111 df H 32.607051 26.038816 8.479491 -0.000076 0.000194 -0.000103 df H 32.569095 29.421372 8.658023 -0.000019 0.000049 0.000026 df H 28.401266 30.782489 18.060944 -0.000005 -0.000104 0.000230 df H 31.731466 30.234200 17.716440 -0.000052 -0.000088 -0.000191 df H 30.209945 29.562007 20.675395 0.000111 -0.000277 0.000061 df H 21.403073 19.797485 24.079640 -0.000045 0.000040 -0.000468 df H 24.213351 21.508259 24.943810 0.000273 0.000230 -0.000176 df H 24.192890 19.517558 22.194499 0.000006 0.000235 0.000081 df H 32.956834 21.741647 18.743068 0.000091 0.000009 0.000076 df H 32.920892 19.073410 16.650583 0.000014 0.000020 0.000056 df H 34.095034 18.721478 19.821431 0.000084 0.000057 0.000020 df H 26.893896 7.101189 20.534794 0.000060 0.000109 0.000037 df H 25.751413 10.045715 21.748661 -0.000244 -0.000140 -0.000076 df H 29.051201 9.264161 22.004165 -0.000107 0.000212 0.000011 df H 29.199464 9.161906 9.749205 0.000059 -0.000060 -0.000050 df H 30.259072 8.917001 6.527789 -0.000023 -0.000011 -0.000029 df H 27.390010 7.368849 7.510004 0.000073 0.000057 0.000002 df H 33.037025 22.295476 7.027792 -0.000261 0.000114 0.000003 df H 30.592710 20.731141 5.285589 0.000033 -0.000187 -0.000122 df H 33.660612 19.294551 5.588648 0.000148 0.000144 0.000162 df H 22.598797 14.934687 4.498282 0.000038 0.000043 0.000004 df H 20.346777 16.625398 2.631406 0.000148 0.000204 0.000202 df H 21.330827 13.516616 1.686784 0.000113 0.000154 0.000057 df H 18.299043 3.491090 8.108919 0.000092 -0.000000 -0.000062 df H 21.194406 1.801250 8.617801 0.000149 0.000131 0.000091 df H 20.644056 3.360633 5.653580 0.000321 -0.000061 0.000113 df H 24.325897 4.758691 17.751607 -0.000044 -0.000187 -0.000047 df H 22.186427 2.125022 17.731217 -0.000136 -0.000260 0.000238 df H 22.551021 3.983948 20.545824 0.000013 0.000201 0.000020 df H 18.249719 16.130443 24.151241 -0.000261 -0.000049 0.000228 df H 18.067822 12.791701 24.707583 -0.000292 0.000058 0.000103 df H 16.600601 14.152051 21.964227 -0.000191 0.000119 -0.000130 df binding energy -20.8338020Ha -566.91684eV -13073.669kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6582696Ha Electrostatic = -0.4370485Ha Exchange-correlation = 7.3491554Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3935616Ha ===================== Total DFT-D energy = -18979.0162121Ha Total Energy Binding E Time Iter Ef -18979.016212Ha -20.8338020Ha 20.2m 15 Df binding energy extrapolated to T=0K -20.8338020 Ha -566.91684 eV Evaluating last optimization step: Predicted energy change = -0.000415 Ha Actual energy change = -0.000595 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323673 9.803695 9.362915 2 S 7.015793 10.224503 11.361038 3 Au 8.937848 11.210401 4.689784 4 S 7.768889 11.901960 2.674459 5 Au 9.498834 12.928399 7.044916 6 Au 11.642976 14.292675 8.273175 7 Au 7.006751 13.493939 5.788466 8 Au 7.700192 8.130057 7.004176 9 Au 5.416507 9.367368 8.176653 10 Au 8.511836 5.662298 5.785999 11 Au 12.262602 11.886181 7.093052 12 Au 14.203870 10.753538 8.697302 13 Au 11.564077 13.993549 5.456305 14 Au 14.511314 10.887517 5.895433 15 Au 7.246915 11.049234 7.007389 16 S 3.792933 7.876401 9.157951 17 S 16.579547 9.984000 5.018983 18 Au 12.774037 8.959801 7.064909 19 Au 10.637365 11.476407 9.404450 20 S 11.609225 12.451080 11.399223 21 Au 11.660975 10.371700 4.716665 22 S 12.777006 11.092567 2.679576 23 Au 12.857560 6.400583 8.273155 24 S 11.261040 15.435769 3.558732 25 S 11.276977 16.412507 9.385304 26 Au 10.479015 7.070660 7.069464 27 S 14.844435 5.553937 9.379782 28 Au 12.667929 6.630333 5.457620 29 S 14.151076 6.245644 3.607379 30 S 15.627025 10.036632 10.493096 31 Au 8.450001 5.979368 8.600067 32 S 7.167146 4.827134 10.288529 33 S 6.713702 4.338977 4.862723 34 S 6.776822 15.725328 4.875840 35 Au 10.955167 8.663714 9.414272 36 S 11.232041 7.327169 11.414867 37 Au 9.534499 8.448337 4.683949 38 S 9.652462 7.095649 2.668633 39 Au 7.179786 13.318725 8.591816 40 Au 5.795539 9.399428 5.356785 41 S 4.760665 8.355679 3.449470 42 S 6.952893 14.907201 10.383849 43 Au 5.479784 6.355633 9.726735 44 Au 5.777468 6.374868 4.178524 45 Au 9.115994 15.642149 9.873112 46 Au 9.016613 15.577155 4.211060 47 Au 15.209281 7.819303 9.882753 48 Au 15.355940 8.116421 4.324353 49 Au 10.571544 5.198965 3.717770 50 S 11.602051 3.323519 4.709988 51 Au 10.936563 3.478743 6.956656 52 Au 10.924577 5.299106 10.253139 53 S 10.518905 3.200904 9.254544 54 Au 13.912535 12.843971 3.777385 55 S 14.996106 14.703430 4.739948 56 Au 15.137464 14.150279 7.016991 57 Au 13.550683 13.227778 10.298265 58 S 15.586973 13.911446 9.312231 59 Au 5.639249 11.974392 3.684762 60 S 3.478242 11.956435 4.637877 61 Au 3.823270 12.328477 6.935049 62 Au 5.384677 11.501601 10.229158 63 S 3.755428 12.883297 9.217573 64 Au 10.004089 9.990970 7.045472 65 C 2.995247 8.186103 3.939587 66 C 7.235373 3.534655 3.293514 67 C 3.216520 8.518618 10.781207 68 C 6.699137 3.269417 9.421427 69 C 2.118227 12.259837 9.765949 70 C 2.621338 13.481119 4.076492 71 C 7.719068 10.362983 1.668670 72 C 7.992599 11.495961 12.258315 73 C 5.824279 16.174455 9.671134 74 C 12.102869 16.466521 11.027308 75 C 12.026884 17.026089 4.077434 76 C 5.830008 15.693133 3.299942 77 C 11.469970 11.969290 1.731714 78 C 16.738279 14.685954 4.160699 79 C 15.866777 15.647934 9.849992 80 C 12.208168 11.006539 12.364746 81 C 17.309227 10.417753 9.851538 82 C 14.472499 4.816069 11.023591 83 C 15.136191 4.777891 4.112661 84 C 17.052059 10.825544 3.455173 85 C 11.071368 7.805680 1.747060 86 C 10.755484 1.823162 4.074614 87 C 11.921304 2.133444 9.775775 88 C 9.639577 7.547191 12.305213 89 H 2.525507 7.459733 3.264452 90 H 2.531894 9.173668 3.820124 91 H 2.900106 7.853287 4.978457 92 H 6.335039 3.291557 2.715638 93 H 7.764456 2.610671 3.555544 94 H 7.896091 4.184976 2.710165 95 H 4.054470 8.842864 11.406696 96 H 2.659552 7.714222 11.278414 97 H 2.548809 9.366807 10.591800 98 H 7.588318 2.626608 9.416058 99 H 6.376516 3.466679 8.393346 100 H 5.889933 2.793886 9.989787 101 H 2.075118 12.341028 10.859241 102 H 1.964113 11.221529 9.454885 103 H 1.351251 12.901543 9.314011 104 H 1.610833 13.471102 4.504031 105 H 2.566307 13.450352 2.981425 106 H 3.155151 14.377801 4.405615 107 H 7.372996 9.507959 2.257771 108 H 8.740844 10.174922 1.318791 109 H 7.051561 10.530366 0.814786 110 H 8.368705 12.267250 11.578694 111 H 8.839312 10.987432 12.737183 112 H 7.350747 11.950589 13.023078 113 H 5.871669 17.067075 10.308028 114 H 4.814642 15.746303 9.689528 115 H 6.103787 16.423481 8.641526 116 H 11.689569 17.321388 11.577723 117 H 13.175841 16.617186 10.860253 118 H 11.943966 15.540800 11.590615 119 H 11.713937 17.305912 5.089346 120 H 11.721686 17.795796 3.357434 121 H 13.114174 16.882255 4.048903 122 H 4.765722 15.618129 3.552225 123 H 6.122146 14.841706 2.675762 124 H 6.017253 16.635527 2.770265 125 H 10.911087 11.210858 1.168321 126 H 11.951508 12.663096 1.031775 127 H 10.788746 12.516105 2.390259 128 H 16.730194 14.745148 3.065352 129 H 17.254908 13.779148 4.487153 130 H 17.234823 15.569119 4.581629 131 H 15.029303 16.289392 9.557440 132 H 16.791569 15.999250 9.375137 133 H 15.986414 15.643540 10.940948 134 H 11.326018 10.476378 12.742397 135 H 12.813154 11.381681 13.199696 136 H 12.802326 10.328247 11.744823 137 H 17.440005 11.505184 9.918404 138 H 17.420986 10.093214 8.811109 139 H 18.042315 9.906980 10.489050 140 H 14.231637 3.757787 10.866545 141 H 13.627061 5.315963 11.508896 142 H 15.373234 4.902383 11.644102 143 H 15.451691 4.848272 5.159057 144 H 16.012411 4.718674 3.454357 145 H 14.494169 3.899427 3.974123 146 H 17.482441 11.798258 3.718947 147 H 16.188965 10.970447 2.797013 148 H 17.812429 10.210237 2.957385 149 H 11.958768 7.903096 2.380388 150 H 10.767051 8.797782 1.392480 151 H 11.287787 7.152685 0.892608 152 H 9.683437 1.847405 4.291055 153 H 11.215597 0.953180 4.560344 154 H 10.924364 1.778371 2.991745 155 H 12.872710 2.518191 9.393746 156 H 11.740552 1.124513 9.382956 157 H 11.933486 2.108214 10.872382 158 H 9.657335 8.535863 12.780286 159 H 9.561080 6.769077 13.074690 160 H 8.784660 7.488943 11.622968 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000243 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.161902 Norm of Displacement of Cartesian Coordinates: 0.325641 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 44 -18979.0162121 -0.0005951 0.001555 0.064954 Step 44 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.595083E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.155533E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.649541E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.621987Ha -20.4395773Ha 1.47E-02 20.3m 1 Ef -18978.615660Ha -20.4332497Ha 1.14E-02 20.3m 2 Ef -18978.623486Ha -20.4410762Ha 2.48E-03 20.3m 3 Ef -18978.622812Ha -20.4404024Ha 1.20E-03 20.4m 4 Ef -18978.622698Ha -20.4402877Ha 7.86E-04 20.4m 5 Ef -18978.622663Ha -20.4402526Ha 5.21E-04 20.4m 6 Ef -18978.622664Ha -20.4402544Ha 9.11E-05 20.4m 7 Ef -18978.622684Ha -20.4402744Ha 3.90E-05 20.4m 8 Ef -18978.622689Ha -20.4402792Ha 1.94E-05 20.5m 9 Ef -18978.622691Ha -20.4402808Ha 1.08E-05 20.5m 10 Ef -18978.622692Ha -20.4402816Ha 6.34E-06 20.5m 11 Ef -18978.622692Ha -20.4402824Ha 2.56E-06 20.5m 12 Ef -18978.622693Ha -20.4402828Ha 1.17E-06 20.5m 13 Ef -18978.622693Ha -20.4402830Ha 7.00E-07 20.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16952Ha -4.613eV Energy of Lowest Unoccupied Molecular Orbital: -0.11546Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.737257 18.512455 17.692941 -0.001707 -0.000301 -0.000065 df S 13.268055 19.329552 21.472487 0.001866 -0.000127 -0.001020 df Au 16.911686 21.203462 8.869632 0.000086 -0.000003 0.000531 df S 14.691776 22.494777 5.054840 0.001046 -0.000795 0.001455 df Au 17.953002 24.432127 13.315946 -0.000351 0.002965 -0.000681 df Au 22.003962 27.018197 15.633334 -0.001550 -0.002273 -0.000732 df Au 13.243527 25.503423 10.942662 0.000963 -0.002762 -0.000371 df Au 14.561011 15.368907 13.245382 -0.001960 -0.001419 0.000964 df Au 10.239282 17.704704 15.454922 0.001039 0.001309 0.001034 df Au 16.093777 10.700520 10.945430 0.001253 0.001486 -0.001193 df Au 23.176417 22.467857 13.407177 -0.002761 -0.003058 0.000717 df Au 26.848896 20.329223 16.437072 0.003687 0.002337 -0.000630 df Au 21.853611 26.447977 10.308762 0.001739 0.001980 0.000337 df Au 27.427270 20.578496 11.147037 -0.003028 0.000243 -0.000414 df Au 13.698946 20.883874 13.250000 0.004037 -0.002256 -0.000878 df S 7.170413 14.886398 17.305623 0.001242 -0.000852 -0.000199 df S 31.339750 18.869690 9.501306 -0.000162 -0.000838 -0.000289 df Au 24.138771 16.939001 13.358159 0.002710 -0.000011 -0.000346 df Au 20.078193 21.706528 17.771257 0.000960 0.000682 -0.000281 df S 21.934110 23.540783 21.541248 -0.000877 -0.001794 -0.000743 df Au 22.040600 19.581352 8.927274 0.002141 0.001324 0.000411 df S 24.143136 20.947000 5.072851 -0.001501 -0.000372 0.000172 df Au 24.306573 12.100193 15.639097 -0.001549 0.002181 -0.001438 df S 21.276199 29.177810 6.727082 -0.000085 -0.000267 0.000068 df S 21.304705 31.025525 17.727550 -0.000057 0.000328 0.000579 df Au 19.807888 13.366677 13.370633 0.000424 0.001754 0.001087 df S 28.062854 10.496970 17.722603 -0.000229 -0.000481 0.000882 df Au 23.947850 12.532641 10.329793 0.000525 -0.003452 0.000173 df S 26.758575 11.796526 6.838240 0.000061 0.000593 0.000490 df S 29.556898 18.971136 19.815224 -0.000606 -0.000549 0.000539 df Au 15.980805 11.300940 16.266475 -0.000471 -0.001511 -0.001032 df S 13.536310 9.108333 19.430198 0.000793 0.000481 0.000594 df S 12.699064 8.193874 9.202717 -0.000943 0.000228 0.000381 df S 12.805770 29.723528 9.228648 0.000721 0.000110 0.000114 df Au 20.715920 16.391819 17.788009 0.000949 -0.001361 0.000451 df S 21.186970 13.848560 21.567238 -0.000605 0.000883 -0.001408 df Au 17.999863 15.971482 8.866462 -0.001687 0.000387 -0.000443 df S 18.212157 13.408555 5.055159 0.001131 0.000648 0.001564 df Au 13.570350 25.176698 16.241104 -0.003747 0.001251 -0.000426 df Au 10.954031 17.760054 10.135723 -0.002644 0.001781 0.000432 df S 8.987954 15.778984 6.540774 0.000267 0.000058 -0.000687 df S 13.135037 28.180236 19.623881 0.000349 -0.000059 -0.000243 df Au 10.352756 12.004046 18.373799 -0.000746 -0.000450 0.000477 df Au 10.905733 12.029474 7.908357 0.000242 0.000355 0.000419 df Au 17.222230 29.569137 18.653772 -0.000053 -0.000271 0.000260 df Au 17.037779 29.446065 7.969379 0.000070 0.000374 -0.000023 df Au 28.769715 14.773606 18.682753 -0.000052 0.000278 -0.000341 df Au 29.030789 15.335856 8.191927 -0.000023 0.000065 -0.000031 df Au 19.970919 9.827132 7.021701 -0.000751 -0.001583 -0.002097 df S 21.929923 6.282788 8.884610 0.001126 0.000903 0.000761 df Au 20.688897 6.560506 13.137056 -0.000972 -0.000227 -0.000152 df Au 20.640415 10.014561 19.362413 0.001714 -0.001043 0.001010 df S 19.897331 6.039604 17.480957 -0.001129 0.001100 -0.000225 df Au 26.287603 24.260807 7.140017 0.001176 -0.000236 -0.000489 df S 28.335904 27.776887 8.953859 -0.000442 -0.000011 0.000329 df Au 28.602770 26.734715 13.258158 -0.000138 0.000061 0.000087 df Au 25.610269 24.997520 19.466345 -0.000026 0.002336 0.001441 df S 29.455035 26.290219 17.596442 0.000064 -0.001420 -0.000696 df Au 10.663856 22.628262 6.954938 -0.000964 0.001455 -0.001920 df S 6.577620 22.598398 8.751150 0.000612 -0.000371 0.000878 df Au 7.236985 23.295293 13.091892 -0.000282 -0.000893 0.000379 df Au 10.185049 21.736497 19.326967 -0.001268 -0.000564 0.000694 df S 7.104413 24.339381 17.406529 0.000898 0.001122 -0.000478 df Au 18.908216 18.884133 13.320368 -0.000574 0.000170 0.000208 df C 5.652744 15.468647 7.477531 0.000070 -0.000376 0.000269 df C 13.678873 6.665070 6.239181 -0.000074 0.000224 -0.000305 df C 6.087794 16.094207 20.378102 -0.000037 -0.000110 0.000007 df C 12.657288 6.173450 17.775251 -0.000148 -0.000179 -0.000218 df C 4.010235 23.153042 18.434554 0.000241 0.000101 -0.000026 df C 4.962382 25.483019 7.693985 -0.000325 -0.000228 -0.000091 df C 14.595252 19.591009 3.153061 -0.000126 -0.000375 -0.000498 df C 15.109423 21.737562 23.166373 0.000176 -0.000230 -0.000029 df C 11.002193 30.573417 18.275853 -0.000024 0.000167 -0.000100 df C 22.870249 31.130810 20.828300 -0.000004 -0.000048 -0.000090 df C 22.727284 32.178688 7.716211 0.000075 0.000022 -0.000052 df C 11.014219 29.670064 6.252236 0.000012 -0.000094 -0.000017 df C 21.677928 22.606667 3.279171 -0.000439 0.000024 0.000271 df C 31.630280 27.747658 7.864718 0.000014 -0.000075 -0.000066 df C 29.981615 29.573495 18.605689 0.000093 0.000178 -0.000121 df C 23.046217 20.808799 23.368729 0.000273 -0.000396 0.000337 df C 32.728248 19.686255 18.577712 -0.000144 -0.000025 0.000119 df C 27.349910 9.095360 20.823072 0.000276 0.000246 0.000391 df C 28.623413 9.030554 7.808987 -0.000164 0.000014 -0.000164 df C 32.231261 20.452418 6.541417 -0.000020 0.000112 0.000166 df C 20.879284 14.746373 3.287548 -0.000240 -0.000214 -0.000078 df C 20.325787 3.453677 7.676928 0.000126 0.000116 0.000209 df C 22.536923 4.013730 18.479546 0.000054 -0.000069 0.000090 df C 18.164351 14.243574 23.232971 -0.000106 0.000116 0.000077 df H 4.758204 14.096289 6.206051 -0.000010 0.000018 -0.000042 df H 4.780688 17.336637 7.253405 -0.000039 0.000024 0.000033 df H 5.479530 14.841562 9.441923 -0.000051 0.000009 -0.000105 df H 11.975114 6.209110 5.148647 0.000061 0.000083 -0.000110 df H 14.670086 4.915896 6.742366 0.000165 -0.000097 0.000055 df H 14.932860 7.884909 5.133872 -0.000082 -0.000116 0.000015 df H 7.673707 16.706814 21.556936 -0.000027 -0.000073 -0.000008 df H 5.039752 14.571486 21.318358 -0.000042 0.000026 -0.000042 df H 4.823292 17.696192 20.025382 0.000037 -0.000017 -0.000005 df H 14.332928 4.951909 17.776837 0.000014 -0.000035 -0.000073 df H 12.066358 6.553617 15.828111 -0.000093 -0.000006 0.000086 df H 11.115594 5.277614 18.833524 0.000087 -0.000035 -0.000034 df H 3.920107 23.314176 20.499725 0.000099 0.000110 0.000033 df H 3.729007 21.187777 17.852441 0.000024 0.000132 0.000062 df H 2.559992 24.358007 17.570602 0.000040 0.000215 0.000103 df H 3.056457 25.470096 8.509642 -0.000053 -0.000108 -0.000077 df H 4.849139 25.421576 5.624970 0.000012 -0.000128 -0.000056 df H 5.976752 27.177304 8.307691 -0.000008 0.000156 0.000051 df H 13.948049 17.974052 4.268874 0.000027 0.000131 0.000000 df H 16.521323 19.239349 2.475537 0.000073 0.000133 0.000270 df H 13.324386 19.906891 1.546796 -0.000004 0.000011 0.000053 df H 15.814196 23.197015 21.880930 0.000188 0.000210 -0.000099 df H 16.712258 20.780165 24.069273 0.000082 0.000098 0.000044 df H 13.894590 22.594995 24.611233 0.000117 0.000253 -0.000029 df H 11.097859 32.264353 19.472426 0.000089 0.000004 -0.000019 df H 9.092682 29.767582 18.315901 0.000039 0.000053 0.000116 df H 11.528070 31.037979 16.328314 -0.000079 -0.000166 0.000051 df H 22.085545 32.741005 21.874560 0.000044 0.000072 0.000016 df H 24.895607 31.425497 20.507536 -0.000020 -0.000064 -0.000034 df H 22.579734 29.376980 21.887331 -0.000051 -0.000136 0.000054 df H 22.148123 32.694155 9.635651 -0.000176 0.000007 0.000073 df H 22.139958 33.641837 6.369325 0.000166 -0.000103 -0.000157 df H 24.782072 31.911667 7.647225 -0.000048 -0.000056 0.000125 df H 9.003203 29.538257 6.733375 -0.000089 -0.000045 0.000021 df H 11.556149 28.059181 5.070568 -0.000052 -0.000000 -0.000066 df H 11.372850 31.451089 5.251919 0.000048 0.000020 -0.000089 df H 20.611666 21.170577 2.229295 0.000193 0.000002 -0.000145 df H 22.589802 23.906376 1.946641 -0.000082 0.000252 0.000124 df H 20.399342 23.652400 4.522145 -0.000022 -0.000209 -0.000056 df H 31.617349 27.864048 5.795151 -0.000136 0.000060 -0.000056 df H 32.605837 26.032973 8.480143 -0.000079 0.000156 -0.000056 df H 32.565998 29.415764 8.665131 -0.000005 0.000070 0.000029 df H 28.398396 30.785171 18.053417 0.000068 -0.000014 0.000192 df H 31.726748 30.237479 17.703537 -0.000073 -0.000060 -0.000106 df H 30.215497 29.572490 20.666405 0.000244 -0.000172 0.000023 df H 21.372880 19.827423 24.097275 -0.000020 0.000065 -0.000177 df H 24.197908 21.511436 24.942869 -0.000041 0.000170 -0.000086 df H 24.150235 19.509550 22.199092 -0.000150 0.000231 0.000077 df H 32.980065 21.740651 18.702247 0.000044 0.000001 -0.000025 df H 32.921779 19.074256 16.609026 0.000055 0.000017 -0.000042 df H 34.120699 18.715779 19.769442 0.000038 -0.000021 -0.000097 df H 26.885143 7.098854 20.517898 0.000157 0.000040 -0.000019 df H 25.758286 10.046031 21.743833 -0.000171 -0.000139 -0.000072 df H 29.052604 9.243541 21.996554 -0.000139 0.000182 -0.000044 df H 29.214735 9.174386 9.787447 0.000053 -0.000046 0.000031 df H 30.282224 8.916021 6.569057 0.000004 -0.000018 -0.000051 df H 27.413768 7.366821 7.552663 0.000060 0.000048 0.000026 df H 33.061074 22.284827 7.034451 -0.000192 0.000109 -0.000021 df H 30.595686 20.736815 5.306329 0.000020 -0.000225 -0.000098 df H 33.654982 19.279277 5.593586 0.000107 0.000133 0.000129 df H 22.563281 14.944653 4.472726 0.000124 -0.000031 0.000063 df H 20.293563 16.612546 2.603303 0.000149 0.000136 0.000147 df H 21.280514 13.499410 1.680799 0.000051 0.000119 0.000007 df H 18.302870 3.492210 8.102644 -0.000040 0.000010 -0.000166 df H 21.206357 1.802042 8.571095 0.000207 -0.000013 0.000007 df H 20.625418 3.388264 5.626548 0.000189 0.000056 -0.000017 df H 24.340406 4.731568 17.762594 -0.000041 -0.000171 -0.000015 df H 22.188297 2.108432 17.738701 -0.000158 -0.000098 0.000286 df H 22.552645 3.969087 20.551812 0.000060 0.000165 -0.000013 df H 18.184765 16.111757 24.130333 -0.000138 -0.000071 0.000082 df H 18.020490 12.769626 24.683261 -0.000225 0.000073 -0.000051 df H 16.557047 14.124009 21.934912 -0.000105 0.000091 -0.000053 df binding energy -20.8341663Ha -566.92675eV -13073.898kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6907838Ha Electrostatic = -0.4041655Ha Exchange-correlation = 7.3487440Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938833Ha ===================== Total DFT-D energy = -18979.0165763Ha Total Energy Binding E Time Iter Ef -18979.016576Ha -20.8341663Ha 20.7m 15 Df binding energy extrapolated to T=0K -20.8341663 Ha -566.92675 eV Evaluating last optimization step: Predicted energy change = -0.000243 Ha Actual energy change = -0.000364 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.327798 9.796369 9.362701 2 S 7.021152 10.228758 11.362751 3 Au 8.949279 11.220389 4.693607 4 S 7.774553 11.903723 2.674906 5 Au 9.500319 12.928925 7.046495 6 Au 11.643995 14.297414 8.272804 7 Au 7.008173 13.495830 5.790608 8 Au 7.705355 8.132875 7.009154 9 Au 5.418395 9.368926 8.178393 10 Au 8.516460 5.662471 5.792072 11 Au 12.264431 11.889478 7.094773 12 Au 14.207824 10.757762 8.698124 13 Au 11.564433 13.995667 5.455162 14 Au 14.513886 10.889671 5.898758 15 Au 7.249170 11.051270 7.011598 16 S 3.794419 7.877543 9.157741 17 S 16.584282 9.985410 5.027875 18 Au 12.773687 8.963733 7.068834 19 Au 10.624922 11.486600 9.404144 20 S 11.607031 12.457246 11.399138 21 Au 11.663383 10.362005 4.724110 22 S 12.775997 11.084675 2.684437 23 Au 12.862484 6.403146 8.275854 24 S 11.258880 15.440232 3.559818 25 S 11.273964 16.418001 9.381015 26 Au 10.481883 7.073341 7.075434 27 S 14.850223 5.554758 9.378397 28 Au 12.672656 6.631988 5.466291 29 S 14.160028 6.242453 3.618641 30 S 15.640837 10.039093 10.485765 31 Au 8.456678 5.980200 8.607848 32 S 7.163107 4.819922 10.282018 33 S 6.720055 4.336011 4.869868 34 S 6.776522 15.729014 4.883590 35 Au 10.962393 8.674177 9.413009 36 S 11.211662 7.328343 11.412891 37 Au 9.525117 8.451744 4.691930 38 S 9.637458 7.095502 2.675075 39 Au 7.181120 13.322935 8.594422 40 Au 5.796623 9.398216 5.363593 41 S 4.756220 8.349879 3.461229 42 S 6.950762 14.912338 10.384511 43 Au 5.478443 6.352267 9.722996 44 Au 5.771066 6.365724 4.184922 45 Au 9.113612 15.647314 9.871151 46 Au 9.016004 15.582186 4.217214 47 Au 15.224277 7.817856 9.886487 48 Au 15.362432 8.115385 4.334981 49 Au 10.568155 5.200294 3.715724 50 S 11.604815 3.324708 4.701533 51 Au 10.948093 3.471670 6.951830 52 Au 10.922437 5.299477 10.246147 53 S 10.529214 3.196021 9.250524 54 Au 13.910800 12.838266 3.778334 55 S 14.994715 14.698895 4.738178 56 Au 15.135934 14.147402 7.015915 57 Au 13.552371 13.228118 10.301146 58 S 15.586933 13.912185 9.311636 59 Au 5.643069 11.974361 3.680395 60 S 3.480727 11.958557 4.630909 61 Au 3.829648 12.327338 6.927931 62 Au 5.389696 11.502459 10.227390 63 S 3.759494 12.879846 9.211139 64 Au 10.005797 9.993053 7.048835 65 C 2.991303 8.185656 3.956939 66 C 7.238548 3.527003 3.301632 67 C 3.221522 8.516688 10.783627 68 C 6.697949 3.266849 9.406258 69 C 2.122125 12.252062 9.755146 70 C 2.625979 13.485033 4.071482 71 C 7.723475 10.367115 1.668528 72 C 7.995562 11.503023 12.259117 73 C 5.822110 16.178755 9.671165 74 C 12.102415 16.473715 11.021861 75 C 12.026761 17.028228 4.083243 76 C 5.828473 15.700722 3.308541 77 C 11.471466 11.962933 1.735262 78 C 16.738023 14.683428 4.161829 79 C 15.865587 15.649620 9.845706 80 C 12.195533 11.011542 12.366199 81 C 17.319043 10.417517 9.830902 82 C 14.472949 4.813057 11.019095 83 C 15.146858 4.778763 4.132338 84 C 17.056049 10.822954 3.461569 85 C 11.048841 7.803444 1.739695 86 C 10.755943 1.827607 4.062455 87 C 11.926026 2.123975 9.778955 88 C 9.612161 7.537375 12.294359 89 H 2.517933 7.459435 3.284101 90 H 2.529831 9.174153 3.838337 91 H 2.899643 7.853816 4.996451 92 H 6.336957 3.285720 2.724546 93 H 7.763075 2.601380 3.567907 94 H 7.902129 4.172514 2.716728 95 H 4.060751 8.840865 11.407439 96 H 2.666922 7.710898 11.281189 97 H 2.552376 9.364422 10.596976 98 H 7.584659 2.620437 9.407097 99 H 6.385242 3.468025 8.375876 100 H 5.882119 2.792793 9.966272 101 H 2.074431 12.337331 10.847987 102 H 1.973305 11.212089 9.447105 103 H 1.354689 12.889702 9.297962 104 H 1.617408 13.478194 4.503108 105 H 2.566054 13.452519 2.976606 106 H 3.162761 14.381610 4.396241 107 H 7.380990 9.511459 2.258991 108 H 8.742708 10.181025 1.309998 109 H 7.050961 10.534273 0.818529 110 H 8.368512 12.275332 11.578890 111 H 8.843746 10.996390 12.736911 112 H 7.352700 11.956757 13.023703 113 H 5.872734 17.073560 10.304364 114 H 4.811640 15.752326 9.692358 115 H 6.100392 16.424591 8.640572 116 H 11.687167 17.325794 11.575519 117 H 13.174188 16.629657 10.852121 118 H 11.948681 15.545629 11.582277 119 H 11.720282 17.301002 5.098967 120 H 11.715961 17.802493 3.370502 121 H 13.114108 16.886927 4.046737 122 H 4.764290 15.630972 3.563149 123 H 6.115251 14.848279 2.683229 124 H 6.018253 16.643199 2.779196 125 H 10.907224 11.202987 1.179692 126 H 11.954008 12.650709 1.030118 127 H 10.794867 12.516311 2.393016 128 H 16.731180 14.745019 3.066662 129 H 17.254266 13.776056 4.487499 130 H 17.233184 15.566152 4.585390 131 H 15.027784 16.290811 9.553457 132 H 16.789072 16.000985 9.368308 133 H 15.989353 15.649088 10.936190 134 H 11.310041 10.492220 12.751729 135 H 12.804982 11.383362 13.199198 136 H 12.779754 10.324009 11.747254 137 H 17.452299 11.504657 9.896803 138 H 17.421455 10.093661 8.789118 139 H 18.055896 9.903964 10.461538 140 H 14.227005 3.756552 10.857604 141 H 13.630698 5.316131 11.506341 142 H 15.373976 4.891471 11.640075 143 H 15.459772 4.854876 5.179294 144 H 16.024663 4.718155 3.476195 145 H 14.506741 3.898354 3.996697 146 H 17.495167 11.792622 3.722471 147 H 16.190540 10.973450 2.807988 148 H 17.809449 10.202154 2.959998 149 H 11.939974 7.908370 2.366865 150 H 10.738891 8.790981 1.377609 151 H 11.261163 7.143580 0.889440 152 H 9.685462 1.847998 4.287734 153 H 11.221921 0.953599 4.535628 154 H 10.914501 1.792992 2.977441 155 H 12.880388 2.503838 9.399560 156 H 11.741541 1.115734 9.386916 157 H 11.934346 2.100350 10.875550 158 H 9.622963 8.525975 12.769223 159 H 9.536033 6.757395 13.061819 160 H 8.761612 7.474104 11.607456 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000238 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.148680 Norm of Displacement of Cartesian Coordinates: 0.361510 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 45 -18979.0165763 -0.0003643 0.001751 0.072226 Step 45 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.364266E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.175143E-02 | 0.105835E-02 | au | No | <-- DELOC | |dR|max | 0.722264E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.621924Ha -20.4395139Ha 1.47E-02 20.7m 1 Ef -18978.615812Ha -20.4334019Ha 1.14E-02 20.7m 2 Ef -18978.623665Ha -20.4412549Ha 2.48E-03 20.8m 3 Ef -18978.622973Ha -20.4405634Ha 1.20E-03 20.8m 4 Ef -18978.622857Ha -20.4404472Ha 7.87E-04 20.8m 5 Ef -18978.622820Ha -20.4404098Ha 5.16E-04 20.8m 6 Ef -18978.622820Ha -20.4404101Ha 9.13E-05 20.8m 7 Ef -18978.622840Ha -20.4404303Ha 3.86E-05 20.9m 8 Ef -18978.622845Ha -20.4404348Ha 1.91E-05 20.9m 9 Ef -18978.622846Ha -20.4404364Ha 1.07E-05 20.9m 10 Ef -18978.622847Ha -20.4404373Ha 6.25E-06 20.9m 11 Ef -18978.622848Ha -20.4404383Ha 2.52E-06 20.9m 12 Ef -18978.622849Ha -20.4404387Ha 1.12E-06 21.0m 13 Ef -18978.622849Ha -20.4404389Ha 6.74E-07 21.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16945Ha -4.611eV Energy of Lowest Unoccupied Molecular Orbital: -0.11556Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.745470 18.514935 17.695296 -0.000802 -0.000681 -0.000787 df S 13.270556 19.342649 21.479882 0.001960 0.000016 -0.000595 df Au 16.928667 21.216969 8.872447 0.000707 -0.000045 0.000734 df S 14.696328 22.487134 5.050165 0.000663 -0.001160 0.000972 df Au 17.958946 24.436318 13.318875 -0.000373 0.002691 -0.000629 df Au 22.010849 27.030287 15.632651 -0.001566 -0.002042 -0.000596 df Au 13.249659 25.511299 10.947363 0.001067 -0.002458 -0.000308 df Au 14.573008 15.376989 13.254114 -0.001748 -0.000920 0.000807 df Au 10.242599 17.710962 15.451806 0.001043 0.001378 0.000636 df Au 16.104331 10.701317 10.962487 0.001339 0.001463 -0.000975 df Au 23.183644 22.477310 13.411237 -0.002661 -0.003096 0.000543 df Au 26.859118 20.338644 16.442701 0.003715 0.002555 -0.000632 df Au 21.859687 26.454870 10.304994 0.001818 0.002159 0.000102 df Au 27.435410 20.584182 11.156425 -0.002988 0.000214 -0.000337 df Au 13.703965 20.891648 13.257309 0.003960 -0.002406 -0.000442 df S 7.171430 14.890720 17.293614 0.001313 -0.000878 -0.000313 df S 31.349750 18.872907 9.518272 -0.000129 -0.000792 -0.000114 df Au 24.139296 16.948666 13.367826 0.002387 -0.000054 -0.000548 df Au 20.064620 21.723717 17.773295 0.000255 0.000243 -0.000479 df S 21.943179 23.546930 21.543786 -0.000468 -0.001865 -0.000359 df Au 22.042752 19.571918 8.939802 0.001706 0.000892 0.000877 df S 24.149665 20.928968 5.080721 -0.001686 -0.000410 0.000093 df Au 24.317450 12.107167 15.643154 -0.001524 0.002099 -0.001655 df S 21.275834 29.190760 6.727919 -0.000286 -0.000318 -0.000073 df S 21.297594 31.038426 17.715515 -0.000125 0.000216 0.000497 df Au 19.814168 13.374759 13.382217 0.000297 0.001924 0.001077 df S 28.074431 10.499157 17.716568 -0.000249 -0.000479 0.000639 df Au 23.958962 12.538886 10.344416 0.000556 -0.003316 0.000813 df S 26.774534 11.794098 6.853750 0.000246 0.000482 0.000249 df S 29.586290 18.973450 19.803736 -0.000650 -0.000471 0.000421 df Au 15.996709 11.301769 16.283808 -0.000151 -0.001649 -0.000545 df S 13.523814 9.099518 19.416549 0.000461 0.000278 0.000315 df S 12.714424 8.188095 9.222397 -0.000675 0.000260 0.000329 df S 12.810987 29.734241 9.244943 0.000707 0.000068 0.000036 df Au 20.717223 16.409547 17.788812 0.000793 -0.000806 -0.000170 df S 21.141808 13.849828 21.569218 -0.001119 0.001305 -0.001090 df Au 18.000751 15.977661 8.880081 -0.001568 0.000787 0.000082 df S 18.187308 13.411961 5.062903 0.000934 0.000442 0.001356 df Au 13.574706 25.188708 16.247801 -0.003770 0.001449 -0.000239 df Au 10.956199 17.759422 10.145901 -0.002709 0.001761 0.000761 df S 8.979150 15.763390 6.564260 0.000345 0.000007 -0.000641 df S 13.133159 28.190134 19.630636 0.000343 0.000002 -0.000265 df Au 10.346528 11.999772 18.358379 -0.000739 -0.000387 0.000575 df Au 10.890217 12.004785 7.917230 0.000016 0.000007 0.000266 df Au 17.218145 29.581551 18.651684 -0.000009 -0.000226 0.000237 df Au 17.040506 29.458437 7.978905 0.000087 0.000441 -0.000009 df Au 28.802218 14.766867 18.698871 0.000261 0.000105 0.000017 df Au 29.041207 15.337261 8.209070 0.000034 -0.000040 -0.000036 df Au 19.963595 9.832828 7.016944 -0.000855 -0.001706 -0.002432 df S 21.933107 6.288157 8.869564 0.001065 0.000928 0.000778 df Au 20.716821 6.542739 13.130327 -0.001009 -0.000339 -0.000252 df Au 20.639232 10.014355 19.350977 0.001493 -0.000729 0.000695 df S 19.927149 6.026479 17.475613 -0.000675 0.000913 -0.000037 df Au 26.288812 24.251633 7.136652 0.000932 -0.000198 -0.000592 df S 28.334937 27.773319 8.942790 -0.000485 -0.000110 0.000213 df Au 28.604618 26.734769 13.248468 -0.000017 0.000056 0.000006 df Au 25.622077 24.996945 19.470332 0.000270 0.002259 0.001621 df S 29.458871 26.295236 17.587818 0.000025 -0.001270 -0.000782 df Au 10.669554 22.627824 6.948914 -0.001038 0.001412 -0.002179 df S 6.581599 22.601414 8.741300 0.000421 -0.000408 0.000909 df Au 7.240115 23.291921 13.082410 -0.000221 -0.000844 0.000243 df Au 10.184156 21.737285 19.325745 -0.001165 -0.000566 0.000694 df S 7.098163 24.329740 17.398457 0.000851 0.000976 -0.000479 df Au 18.912525 18.891438 13.326989 -0.000533 -0.000163 0.000493 df C 5.643427 15.473851 7.508490 -0.000207 -0.000119 0.000138 df C 13.689777 6.639723 6.267662 0.000191 0.000343 -0.000535 df C 6.090982 16.095124 20.368680 -0.000002 -0.000056 0.000022 df C 12.661772 6.167310 17.752175 -0.000059 -0.000120 -0.000093 df C 4.000704 23.144072 18.419962 0.000027 -0.000020 -0.000001 df C 4.976600 25.491941 7.686833 -0.000161 -0.000220 0.000075 df C 14.594272 19.576931 3.164527 0.000144 0.000169 -0.000065 df C 15.095628 21.758877 23.179146 0.000254 -0.000032 0.000260 df C 10.995385 30.578140 18.282880 0.000038 0.000103 0.000134 df C 22.867308 31.158787 20.814049 -0.000071 -0.000100 0.000114 df C 22.727279 32.188647 7.727217 0.000062 -0.000053 0.000111 df C 11.014994 29.691130 6.271845 0.000135 -0.000291 -0.000002 df C 21.698050 22.592273 3.273032 0.000030 0.000243 -0.000092 df C 31.631511 27.749632 7.859343 0.000089 0.000067 -0.000052 df C 29.978405 29.578423 18.596401 -0.000167 -0.000179 0.000023 df C 23.031887 20.800065 23.356999 0.000206 0.000147 -0.000369 df C 32.749482 19.684758 18.541057 0.000125 0.000092 0.000313 df C 27.347253 9.073786 20.802366 -0.000062 0.000354 0.000310 df C 28.644867 9.037565 7.841135 -0.000051 0.000104 -0.000214 df C 32.238627 20.450342 6.554087 -0.000074 0.000131 0.000166 df C 20.840890 14.747881 3.270705 -0.000100 0.000068 -0.000151 df C 20.320948 3.465576 7.658199 0.000301 0.000188 0.000424 df C 22.550265 3.986549 18.487392 0.000100 -0.000528 0.000191 df C 18.107334 14.216798 23.219772 -0.000596 -0.000154 0.000497 df H 4.739794 14.101353 6.243484 0.000001 -0.000008 -0.000051 df H 4.780601 17.345445 7.281031 -0.000029 -0.000018 0.000056 df H 5.473709 14.852994 9.475453 0.000028 -0.000033 -0.000047 df H 11.983257 6.177934 5.183443 -0.000089 -0.000020 -0.000091 df H 14.676333 4.892105 6.784954 0.000137 -0.000116 0.000191 df H 14.945380 7.849645 5.153514 -0.000132 -0.000181 0.000051 df H 7.677745 16.708022 21.546315 -0.000018 -0.000081 0.000015 df H 5.045745 14.570512 21.309155 -0.000014 -0.000009 -0.000022 df H 4.824685 17.696396 20.018290 0.000000 0.000039 -0.000035 df H 14.336275 4.944259 17.773650 0.000012 -0.000055 -0.000062 df H 12.093879 6.547030 15.797931 -0.000058 0.000031 0.000106 df H 11.107520 5.273274 18.793750 0.000072 0.000005 0.000003 df H 3.903438 23.314528 20.484162 0.000086 0.000156 0.000064 df H 3.722728 21.176500 17.844443 0.000041 0.000167 0.000068 df H 2.553392 24.345453 17.545952 0.000026 0.000265 0.000076 df H 3.073058 25.487508 8.507360 0.000036 -0.000095 -0.000096 df H 4.857002 25.429161 5.618072 -0.000006 -0.000121 -0.000073 df H 5.998927 27.182852 8.295264 -0.000079 0.000130 -0.000037 df H 13.952192 17.964874 4.291151 -0.000151 0.000080 0.000136 df H 16.513683 19.220366 2.470124 0.000014 -0.000002 -0.000065 df H 13.313720 19.883679 1.563983 0.000124 -0.000016 0.000025 df H 15.792120 23.223360 21.895526 0.000060 0.000119 -0.000076 df H 16.702204 20.808005 24.081423 -0.000061 0.000008 -0.000085 df H 13.872247 22.606857 24.622292 0.000016 0.000259 -0.000074 df H 11.089606 32.271058 19.476169 0.000132 -0.000023 -0.000190 df H 9.086642 29.769701 18.323109 -0.000074 0.000010 0.000083 df H 11.520447 31.043210 16.335153 -0.000039 -0.000091 0.000075 df H 22.075850 32.766287 21.859685 0.000077 0.000143 0.000067 df H 24.890243 31.464889 20.488613 -0.000038 -0.000042 -0.000050 df H 22.588184 29.404682 21.874452 -0.000029 -0.000006 -0.000129 df H 22.160786 32.689918 9.653784 -0.000099 -0.000005 -0.000039 df H 22.126658 33.660825 6.396010 0.000134 -0.000015 -0.000146 df H 24.782457 31.929370 7.642275 -0.000028 0.000019 0.000135 df H 9.004805 29.565719 6.758090 -0.000065 0.000002 0.000068 df H 11.549118 28.080877 5.085839 -0.000079 0.000005 -0.000057 df H 11.375198 31.474445 5.275476 -0.000001 0.000196 -0.000064 df H 20.617963 21.154556 2.240065 0.000236 -0.000059 -0.000035 df H 22.619353 23.872871 1.928879 -0.000116 0.000308 0.000241 df H 20.428231 23.658330 4.508251 -0.000120 -0.000249 0.000021 df H 31.622342 27.867478 5.789987 -0.000146 0.000097 0.000012 df H 32.608565 26.035910 8.476077 -0.000051 0.000056 0.000001 df H 32.561996 29.419451 8.662228 -0.000036 0.000092 0.000003 df H 28.395254 30.788316 18.039987 0.000102 0.000021 0.000120 df H 31.724109 30.244874 17.696733 -0.000035 -0.000034 -0.000040 df H 30.211852 29.582427 20.657039 0.000374 -0.000050 -0.000039 df H 21.351490 19.837286 24.096004 0.000021 0.000005 0.000169 df H 24.195072 21.481704 24.931758 -0.000331 -0.000017 0.000095 df H 24.113859 19.487430 22.181018 -0.000161 0.000074 -0.000020 df H 33.002864 21.739162 18.660368 -0.000033 -0.000014 -0.000114 df H 32.926186 19.070205 16.571444 0.000037 0.000014 -0.000114 df H 34.148722 18.713200 19.723474 -0.000041 -0.000098 -0.000147 df H 26.869787 7.083074 20.478129 0.000226 -0.000106 -0.000077 df H 25.762845 10.028360 21.730800 -0.000068 -0.000124 -0.000079 df H 29.049660 9.197131 21.979394 -0.000106 0.000090 -0.000036 df H 29.230115 9.193656 9.820652 0.000027 -0.000003 0.000061 df H 30.307247 8.922146 6.606101 0.000012 -0.000006 -0.000056 df H 27.440421 7.368925 7.589937 0.000007 0.000012 0.000030 df H 33.087305 22.275281 7.043340 -0.000130 0.000104 -0.000045 df H 30.597573 20.749405 5.330017 0.000014 -0.000221 -0.000089 df H 33.646566 19.266555 5.595716 0.000074 0.000093 0.000066 df H 22.532434 14.957434 4.443312 0.000170 -0.000097 0.000073 df H 20.244259 16.606659 2.576210 0.000110 0.000061 0.000076 df H 21.233013 13.491008 1.669305 -0.000032 0.000068 -0.000040 df H 18.302039 3.500965 8.102846 -0.000111 0.000053 -0.000227 df H 21.209365 1.806902 8.531409 0.000184 -0.000112 -0.000082 df H 20.599584 3.414594 5.604208 0.000040 0.000136 -0.000094 df H 24.361887 4.697526 17.785068 -0.000080 -0.000148 -0.000033 df H 22.195313 2.086900 17.736326 -0.000224 0.000074 0.000269 df H 22.549676 3.934924 20.559510 0.000034 0.000136 -0.000009 df H 18.112538 16.084932 24.116636 0.000056 -0.000050 -0.000094 df H 17.973742 12.738116 24.665739 -0.000071 0.000024 -0.000201 df H 16.508074 14.084811 21.913697 0.000029 0.000086 0.000001 df binding energy -20.8344893Ha -566.93554eV -13074.100kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7018308Ha Electrostatic = -0.3916417Ha Exchange-correlation = 7.3471112Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3940504Ha ===================== Total DFT-D energy = -18979.0168993Ha Total Energy Binding E Time Iter Ef -18979.016899Ha -20.8344893Ha 21.1m 15 Df binding energy extrapolated to T=0K -20.8344893 Ha -566.93554 eV Evaluating last optimization step: Predicted energy change = -0.000238 Ha Actual energy change = -0.000323 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.332144 9.797682 9.363947 2 S 7.022476 10.235689 11.366664 3 Au 8.958265 11.227536 4.695097 4 S 7.776962 11.899679 2.672432 5 Au 9.503465 12.931143 7.048045 6 Au 11.647640 14.303812 8.272443 7 Au 7.011418 13.499998 5.793095 8 Au 7.711704 8.137152 7.013775 9 Au 5.420150 9.372238 8.176744 10 Au 8.522045 5.662893 5.801098 11 Au 12.268256 11.894480 7.096921 12 Au 14.213233 10.762747 8.701102 13 Au 11.567648 13.999315 5.453168 14 Au 14.518194 10.892680 5.903726 15 Au 7.251826 11.055384 7.015466 16 S 3.794957 7.879830 9.151386 17 S 16.589573 9.987112 5.036852 18 Au 12.773965 8.968848 7.073949 19 Au 10.617740 11.495696 9.405223 20 S 11.611830 12.460499 11.400480 21 Au 11.664522 10.357013 4.730740 22 S 12.779452 11.075133 2.688602 23 Au 12.868240 6.406837 8.278001 24 S 11.258687 15.447085 3.560261 25 S 11.270201 16.424828 9.374647 26 Au 10.485206 7.077618 7.081564 27 S 14.856349 5.555915 9.375204 28 Au 12.678536 6.635293 5.474029 29 S 14.168473 6.241168 3.626848 30 S 15.656390 10.040317 10.479686 31 Au 8.465094 5.980639 8.617020 32 S 7.156494 4.815258 10.274795 33 S 6.728183 4.332953 4.880283 34 S 6.779282 15.734683 4.892213 35 Au 10.963082 8.683558 9.413434 36 S 11.187763 7.329014 11.413939 37 Au 9.525587 8.455014 4.699137 38 S 9.624309 7.097304 2.679173 39 Au 7.183425 13.329290 8.597966 40 Au 5.797771 9.397881 5.368980 41 S 4.751562 8.341627 3.473657 42 S 6.949769 14.917576 10.388085 43 Au 5.475147 6.350006 9.714836 44 Au 5.762855 6.352659 4.189618 45 Au 9.111450 15.653883 9.870046 46 Au 9.017447 15.588733 4.222255 47 Au 15.241478 7.814290 9.895017 48 Au 15.367945 8.116129 4.344053 49 Au 10.564280 5.203309 3.713207 50 S 11.606500 3.327549 4.693571 51 Au 10.962869 3.462268 6.948270 52 Au 10.921811 5.299368 10.240096 53 S 10.544993 3.189075 9.247696 54 Au 13.911440 12.833412 3.776554 55 S 14.994203 14.697008 4.732321 56 Au 15.136912 14.147431 7.010787 57 Au 13.558619 13.227814 10.303256 58 S 15.588963 13.914840 9.307073 59 Au 5.646085 11.974129 3.677207 60 S 3.482832 11.960153 4.625697 61 Au 3.831304 12.325554 6.922913 62 Au 5.389223 11.502876 10.226744 63 S 3.756186 12.874744 9.206867 64 Au 10.008077 9.996919 7.052339 65 C 2.986373 8.188409 3.973322 66 C 7.244318 3.513590 3.316704 67 C 3.223209 8.517173 10.778641 68 C 6.700321 3.263600 9.394046 69 C 2.117081 12.247316 9.747424 70 C 2.633503 13.489754 4.067697 71 C 7.722956 10.359666 1.674595 72 C 7.988262 11.514302 12.265876 73 C 5.818507 16.181255 9.674884 74 C 12.100858 16.488520 11.014320 75 C 12.026758 17.033498 4.089067 76 C 5.828884 15.711869 3.318917 77 C 11.482113 11.955316 1.732014 78 C 16.738675 14.684473 4.158985 79 C 15.863889 15.652227 9.840791 80 C 12.187950 11.006920 12.359992 81 C 17.330280 10.416725 9.811505 82 C 14.471543 4.801641 11.008138 83 C 15.158211 4.782474 4.149350 84 C 17.059947 10.821855 3.468273 85 C 11.028524 7.804243 1.730782 86 C 10.753383 1.833904 4.052544 87 C 11.933087 2.109591 9.783106 88 C 9.581988 7.523205 12.287374 89 H 2.508191 7.462115 3.303910 90 H 2.529785 9.178814 3.852956 91 H 2.896562 7.859866 5.014194 92 H 6.341267 3.269222 2.742960 93 H 7.766381 2.588790 3.590443 94 H 7.908754 4.153853 2.727122 95 H 4.062888 8.841504 11.401819 96 H 2.670093 7.710383 11.276319 97 H 2.553113 9.364529 10.593223 98 H 7.586430 2.616389 9.405411 99 H 6.399805 3.464539 8.359905 100 H 5.877847 2.790496 9.945224 101 H 2.065611 12.337517 10.839752 102 H 1.969983 11.206121 9.442872 103 H 1.351197 12.883059 9.284918 104 H 1.626192 13.487408 4.501901 105 H 2.570215 13.456533 2.972956 106 H 3.174496 14.384546 4.389665 107 H 7.383182 9.506602 2.270779 108 H 8.738664 10.170980 1.307133 109 H 7.045317 10.521990 0.827624 110 H 8.356830 12.289273 11.586613 111 H 8.838426 11.011122 12.743340 112 H 7.340877 11.963034 13.029556 113 H 5.868367 17.077108 10.306345 114 H 4.808444 15.753447 9.696172 115 H 6.096358 16.427359 8.644191 116 H 11.682037 17.339172 11.567647 117 H 13.171349 16.650502 10.842107 118 H 11.953152 15.560288 11.575461 119 H 11.726983 17.298759 5.108563 120 H 11.708923 17.812541 3.384623 121 H 13.114312 16.896295 4.044118 122 H 4.765138 15.645505 3.576227 123 H 6.111530 14.859760 2.691310 124 H 6.019495 16.655559 2.791661 125 H 10.910556 11.194509 1.185392 126 H 11.969646 12.632979 1.020719 127 H 10.810155 12.519449 2.385664 128 H 16.733823 14.746834 3.063929 129 H 17.255710 13.777610 4.485347 130 H 17.231066 15.568103 4.583854 131 H 15.026121 16.292475 9.546350 132 H 16.787675 16.004898 9.364708 133 H 15.987424 15.654346 10.931234 134 H 11.298722 10.497439 12.751056 135 H 12.803481 11.367628 13.193318 136 H 12.760504 10.312304 11.737689 137 H 17.464364 11.503869 9.874642 138 H 17.423787 10.091518 8.769231 139 H 18.070725 9.902599 10.437213 140 H 14.218879 3.748201 10.836559 141 H 13.633110 5.306780 11.499444 142 H 15.372418 4.866912 11.630994 143 H 15.467911 4.865073 5.196865 144 H 16.037905 4.721396 3.495798 145 H 14.520846 3.899467 4.016421 146 H 17.509048 11.787571 3.727175 147 H 16.191539 10.980112 2.820524 148 H 17.804996 10.195422 2.961125 149 H 11.923650 7.915133 2.351299 150 H 10.712801 8.787865 1.363272 151 H 11.236027 7.139134 0.883358 152 H 9.685022 1.852631 4.287842 153 H 11.223513 0.956171 4.514627 154 H 10.900830 1.806925 2.965619 155 H 12.891755 2.485824 9.411453 156 H 11.745254 1.104340 9.385659 157 H 11.932775 2.082272 10.879624 158 H 9.584742 8.511779 12.761974 159 H 9.511295 6.740721 13.052547 160 H 8.735697 7.453361 11.596229 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000142 Ha New Cartesian Coordinates Obtained by Inverse Iteration Angle 32 43 16 was skipped Warning: error in makebpr Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2245 primitive internals Geometry optimization: predicted energy change is -0.635E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.030051 Norm of Displacement of Cartesian Coordinates: 0.100163 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 46 -18979.0168993 -0.0003230 0.000876 0.017276 Step 46 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.322981E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.876452E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.172758E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.622904Ha -20.4404942Ha 1.47E-02 21.2m 1 Ef -18978.615936Ha -20.4335259Ha 1.14E-02 21.3m 2 Ef -18978.623777Ha -20.4413673Ha 2.49E-03 21.3m 3 Ef -18978.623074Ha -20.4406636Ha 1.21E-03 21.3m 4 Ef -18978.622968Ha -20.4405582Ha 8.29E-04 21.3m 5 Ef -18978.622929Ha -20.4405193Ha 5.70E-04 21.3m 6 Ef -18978.622925Ha -20.4405151Ha 9.10E-05 21.4m 7 Ef -18978.622946Ha -20.4405360Ha 3.76E-05 21.4m 8 Ef -18978.622950Ha -20.4405401Ha 1.86E-05 21.4m 9 Ef -18978.622952Ha -20.4405416Ha 1.06E-05 21.4m 10 Ef -18978.622953Ha -20.4405427Ha 5.77E-06 21.4m 11 Ef -18978.622954Ha -20.4405436Ha 2.42E-06 21.5m 12 Ef -18978.622954Ha -20.4405442Ha 1.06E-06 21.5m 13 Ef -18978.622954Ha -20.4405443Ha 6.38E-07 21.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16950Ha -4.612eV Energy of Lowest Unoccupied Molecular Orbital: -0.11555Ha -3.144eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.743100 18.517684 17.695125 -0.000891 -0.000629 -0.000827 df S 13.263328 19.339983 21.479752 0.001844 0.000123 -0.000412 df Au 16.927212 21.217790 8.871992 0.000524 -0.000012 0.000679 df S 14.692226 22.485016 5.050673 0.000587 -0.000997 0.001022 df Au 17.960046 24.436563 13.319194 -0.000387 0.002662 -0.000623 df Au 22.012473 27.030685 15.633449 -0.001525 -0.002041 -0.000569 df Au 13.251346 25.513168 10.947107 0.001024 -0.002486 -0.000383 df Au 14.573324 15.378436 13.252471 -0.001720 -0.000933 0.000785 df Au 10.241474 17.712424 15.448196 0.001030 0.001325 0.000646 df Au 16.103646 10.701736 10.962825 0.001356 0.001470 -0.000922 df Au 23.185042 22.477863 13.412600 -0.002684 -0.003063 0.000585 df Au 26.859414 20.337941 16.445719 0.003739 0.002562 -0.000490 df Au 21.862290 26.455389 10.305568 0.001801 0.002134 0.000080 df Au 27.436576 20.584054 11.158335 -0.002971 0.000179 -0.000346 df Au 13.703830 20.893379 13.256269 0.003985 -0.002366 -0.000442 df S 7.169314 14.891872 17.287985 0.001326 -0.001014 -0.000158 df S 31.350734 18.872196 9.520716 -0.000158 -0.000756 -0.000120 df Au 24.138733 16.948831 13.368834 0.002340 -0.000053 -0.000557 df Au 20.066194 21.724155 17.773271 0.000378 0.000306 -0.000479 df S 21.949045 23.544882 21.542632 -0.000456 -0.001715 -0.000437 df Au 22.044127 19.572417 8.940546 0.001729 0.000848 0.000881 df S 24.156854 20.924499 5.082121 -0.001542 -0.000390 0.000061 df Au 24.316522 12.106934 15.643936 -0.001453 0.002077 -0.001541 df S 21.278814 29.192726 6.729178 -0.000278 -0.000197 -0.000019 df S 21.295820 31.038626 17.714339 -0.000138 0.000208 0.000471 df Au 19.813440 13.375213 13.381575 0.000181 0.001934 0.001021 df S 28.073041 10.499720 17.717519 -0.000310 -0.000346 0.000692 df Au 23.958831 12.540260 10.342405 0.000632 -0.003364 0.000679 df S 26.773821 11.796000 6.851329 0.000222 0.000532 0.000165 df S 29.586203 18.972156 19.806385 -0.000624 -0.000508 0.000377 df Au 15.995798 11.300561 16.281667 -0.000230 -0.001730 -0.000609 df S 13.518213 9.098223 19.409897 0.000243 0.000250 0.000325 df S 12.714110 8.188771 9.222937 -0.000631 0.000315 0.000199 df S 12.814053 29.736171 9.245396 0.000773 0.000063 -0.000003 df Au 20.716552 16.408809 17.789168 0.000822 -0.000825 -0.000187 df S 21.146491 13.848756 21.570734 -0.001147 0.001201 -0.000874 df Au 18.004200 15.977557 8.880069 -0.001457 0.000697 0.000038 df S 18.185780 13.411704 5.063413 0.000907 0.000439 0.001319 df Au 13.574821 25.190296 16.247885 -0.003731 0.001539 -0.000261 df Au 10.956552 17.760886 10.142555 -0.002778 0.001749 0.000644 df S 8.979633 15.763339 6.562385 0.000295 -0.000003 -0.000581 df S 13.132086 28.190250 19.631825 0.000386 0.000028 -0.000196 df Au 10.350391 12.005319 18.345242 -0.000490 -0.000272 0.000382 df Au 10.889240 12.004453 7.915958 0.000019 0.000019 0.000274 df Au 17.216702 29.582421 18.652176 0.000020 -0.000214 0.000270 df Au 17.043213 29.454624 7.980344 0.000029 0.000299 -0.000008 df Au 28.801376 14.766436 18.700503 0.000239 0.000096 -0.000010 df Au 29.040355 15.338106 8.210197 0.000021 -0.000077 0.000018 df Au 19.960738 9.832407 7.018480 -0.000911 -0.001687 -0.002367 df S 21.930451 6.287872 8.871022 0.001043 0.000967 0.000923 df Au 20.715363 6.543412 13.131124 -0.000961 -0.000381 -0.000231 df Au 20.640039 10.013024 19.353595 0.001542 -0.000754 0.000749 df S 19.926897 6.026192 17.475554 -0.000561 0.000786 -0.000071 df Au 26.293402 24.251308 7.134286 0.000993 -0.000180 -0.000635 df S 28.337356 27.776152 8.937127 -0.000482 -0.000048 0.000253 df Au 28.607912 26.738747 13.243165 -0.000020 0.000053 -0.000009 df Au 25.624003 24.998508 19.465680 0.000208 0.002260 0.001583 df S 29.460242 26.297796 17.582867 0.000009 -0.001228 -0.000736 df Au 10.668724 22.630884 6.955199 -0.000985 0.001577 -0.002110 df S 6.581358 22.601740 8.748334 0.000421 -0.000458 0.000902 df Au 7.233017 23.292742 13.090158 -0.000193 -0.000771 0.000186 df Au 10.175369 21.734631 19.328805 -0.001205 -0.000654 0.000756 df S 7.087511 24.328382 17.406508 0.000769 0.000930 -0.000481 df Au 18.912525 18.892379 13.326910 -0.000518 -0.000160 0.000458 df C 5.643717 15.478752 7.505621 -0.000175 -0.000113 0.000123 df C 13.690170 6.637067 6.270920 0.000106 0.000115 -0.000349 df C 6.089175 16.096789 20.362869 -0.000069 0.000037 -0.000035 df C 12.661113 6.167357 17.741218 -0.000006 -0.000118 -0.000067 df C 3.990171 23.143990 18.429506 -0.000012 0.000049 0.000029 df C 4.978967 25.493559 7.693956 -0.000054 -0.000166 0.000037 df C 14.589495 19.567206 3.175707 0.000169 0.000124 0.000012 df C 15.088263 21.754990 23.179686 0.000153 0.000046 0.000149 df C 10.992239 30.575449 18.281971 0.000043 0.000029 0.000089 df C 22.863005 31.165129 20.813897 -0.000086 -0.000038 0.000105 df C 22.727412 32.192867 7.725424 0.000088 -0.000014 0.000063 df C 11.018548 29.693157 6.272052 0.000062 -0.000110 -0.000007 df C 21.705627 22.584480 3.270481 0.000078 0.000173 -0.000046 df C 31.633112 27.750812 7.851534 0.000031 0.000056 -0.000039 df C 29.977128 29.579998 18.595571 -0.000119 -0.000149 0.000020 df C 23.041888 20.792728 23.346748 0.000063 0.000133 -0.000283 df C 32.749312 19.685220 18.545034 0.000090 0.000044 0.000141 df C 27.348421 9.071138 20.802356 -0.000044 0.000225 0.000193 df C 28.642232 9.039642 7.843831 -0.000034 0.000106 -0.000139 df C 32.244967 20.449212 6.557729 -0.000058 0.000103 0.000125 df C 20.839915 14.750240 3.274334 -0.000024 0.000092 -0.000065 df C 20.318838 3.463433 7.661879 0.000203 0.000105 0.000293 df C 22.552178 3.988218 18.482015 0.000061 -0.000335 0.000166 df C 18.112783 14.222089 23.219086 -0.000422 -0.000073 0.000295 df H 4.738733 14.105940 6.241998 0.000010 0.000005 -0.000034 df H 4.783793 17.351341 7.275299 -0.000005 0.000003 0.000035 df H 5.472183 14.860500 9.473300 0.000028 -0.000045 -0.000048 df H 11.984071 6.175202 5.186596 -0.000019 -0.000024 -0.000015 df H 14.675875 4.889332 6.788021 0.000071 -0.000046 0.000069 df H 14.946671 7.846774 5.156787 -0.000045 -0.000061 0.000032 df H 7.676018 16.711825 21.539351 0.000004 -0.000060 0.000004 df H 5.045739 14.571753 21.304620 -0.000014 0.000007 -0.000033 df H 4.821245 17.696687 20.012600 0.000006 0.000031 0.000005 df H 14.335938 4.944915 17.768475 0.000027 -0.000020 -0.000049 df H 12.100326 6.547365 15.784824 -0.000055 0.000032 0.000070 df H 11.103272 5.272598 18.776914 0.000070 0.000004 -0.000000 df H 3.894040 23.314835 20.493722 0.000086 0.000158 0.000069 df H 3.710681 21.176473 17.854391 0.000021 0.000157 0.000062 df H 2.542988 24.345554 17.555966 0.000061 0.000212 0.000095 df H 3.074946 25.490621 8.513787 -0.000013 -0.000108 -0.000071 df H 4.860325 25.432137 5.625210 -0.000009 -0.000120 -0.000039 df H 6.003513 27.182098 8.304253 -0.000081 0.000008 -0.000038 df H 13.951238 17.957424 4.307739 -0.000103 -0.000005 0.000076 df H 16.508569 19.209809 2.481029 -0.000005 -0.000046 -0.000004 df H 13.306563 19.866404 1.575458 0.000091 -0.000040 0.000008 df H 15.783738 23.220322 21.896778 0.000067 0.000038 -0.000068 df H 16.695921 20.804269 24.080655 -0.000030 -0.000001 -0.000043 df H 13.865126 22.600105 24.624453 0.000027 0.000156 -0.000093 df H 11.082523 32.268409 19.475926 0.000106 0.000029 -0.000121 df H 9.084858 29.763995 18.320907 -0.000042 0.000015 0.000083 df H 11.517492 31.041417 16.334302 -0.000059 -0.000083 -0.000004 df H 22.067443 32.773199 21.855110 0.000058 0.000078 0.000016 df H 24.886013 31.473519 20.490755 -0.000025 -0.000055 -0.000026 df H 22.585105 29.413140 21.878300 -0.000017 0.000014 -0.000066 df H 22.162997 32.694814 9.652427 -0.000100 0.000027 -0.000063 df H 22.122734 33.663683 6.394690 0.000101 -0.000020 -0.000108 df H 24.782783 31.935672 7.637533 -0.000006 -0.000015 0.000127 df H 9.008088 29.568886 6.756767 -0.000012 0.000011 0.000023 df H 11.553181 28.081662 5.087953 -0.000028 -0.000023 -0.000012 df H 11.380235 31.475081 5.274616 -0.000033 0.000062 -0.000007 df H 20.622150 21.146536 2.241083 0.000170 -0.000012 -0.000133 df H 22.628719 23.859283 1.922058 -0.000096 0.000266 0.000249 df H 20.437471 23.656220 4.502821 -0.000185 -0.000238 0.000039 df H 31.623528 27.867163 5.782024 -0.000100 0.000086 -0.000014 df H 32.610303 26.037288 8.468559 -0.000041 0.000060 -0.000017 df H 32.564497 29.420843 8.652704 -0.000059 0.000072 -0.000009 df H 28.393363 30.788443 18.037863 0.000065 -0.000039 0.000119 df H 31.724068 30.248542 17.699684 0.000005 -0.000037 -0.000075 df H 30.205654 29.580658 20.656822 0.000330 -0.000094 -0.000009 df H 21.362607 19.827864 24.085490 -0.000017 -0.000022 0.000090 df H 24.210431 21.469218 24.919997 -0.000172 -0.000032 0.000091 df H 24.121589 19.483020 22.164946 -0.000070 -0.000002 -0.000051 df H 33.001577 21.739716 18.666066 -0.000020 -0.000005 -0.000053 df H 32.927002 19.071488 16.575481 0.000004 0.000029 -0.000054 df H 34.148486 18.714649 19.728567 -0.000021 -0.000073 -0.000079 df H 26.868125 7.081293 20.477805 0.000192 -0.000064 -0.000017 df H 25.766008 10.026560 21.733415 -0.000089 -0.000121 -0.000089 df H 29.052322 9.192149 21.977864 -0.000039 0.000092 0.000024 df H 29.224424 9.197511 9.823984 0.000023 -0.000000 0.000017 df H 30.306568 8.922881 6.611686 -0.000005 -0.000002 -0.000031 df H 27.437907 7.370980 7.592147 0.000004 0.000008 0.000025 df H 33.097580 22.271606 7.049553 -0.000144 0.000096 -0.000038 df H 30.605604 20.753796 5.332809 0.000035 -0.000166 -0.000102 df H 33.650897 19.262844 5.599482 0.000089 0.000073 0.000057 df H 22.529582 14.962116 4.448764 0.000105 -0.000106 0.000022 df H 20.241064 16.608331 2.579900 0.000076 0.000063 0.000106 df H 21.235606 13.494364 1.673073 -0.000031 0.000082 -0.000016 df H 18.300749 3.498184 8.108976 -0.000004 0.000034 -0.000176 df H 21.208386 1.806971 8.537466 0.000131 -0.000003 -0.000090 df H 20.596774 3.409059 5.607994 0.000065 0.000074 -0.000071 df H 24.362421 4.703415 17.780446 -0.000104 -0.000142 -0.000087 df H 22.199855 2.089517 17.726492 -0.000242 0.000002 0.000214 df H 22.551476 3.932087 20.554095 -0.000022 0.000153 0.000011 df H 18.119274 16.091285 24.114119 0.000032 -0.000015 -0.000049 df H 17.976231 12.745624 24.667426 -0.000054 -0.000024 -0.000127 df H 16.513919 14.090609 21.912278 0.000014 0.000099 -0.000047 df binding energy -20.8346051Ha -566.93869eV -13074.173kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7029122Ha Electrostatic = -0.3906711Ha Exchange-correlation = 7.3471166Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3940608Ha ===================== Total DFT-D energy = -18979.0170151Ha Total Energy Binding E Time Iter Ef -18979.017015Ha -20.8346051Ha 21.6m 15 Df binding energy extrapolated to T=0K -20.8346051 Ha -566.93869 eV Evaluating last optimization step: Predicted energy change = -0.635E-04 Ha Actual energy change = -0.116E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.330890 9.799136 9.363857 2 S 7.018651 10.234278 11.366595 3 Au 8.957495 11.227971 4.694856 4 S 7.774791 11.898558 2.672701 5 Au 9.504047 12.931272 7.048214 6 Au 11.648499 14.304022 8.272865 7 Au 7.012311 13.500987 5.792960 8 Au 7.711871 8.137918 7.012906 9 Au 5.419555 9.373011 8.174833 10 Au 8.521682 5.663115 5.801277 11 Au 12.268996 11.894773 7.097642 12 Au 14.213390 10.762375 8.702700 13 Au 11.569025 13.999589 5.453472 14 Au 14.518811 10.892612 5.904736 15 Au 7.251754 11.056300 7.014915 16 S 3.793837 7.880439 9.148408 17 S 16.590094 9.986736 5.038146 18 Au 12.773667 8.968935 7.074482 19 Au 10.618572 11.495928 9.405210 20 S 11.614935 12.459415 11.399870 21 Au 11.665250 10.357277 4.731133 22 S 12.783257 11.072768 2.689343 23 Au 12.867749 6.406713 8.278415 24 S 11.260263 15.448125 3.560927 25 S 11.269263 16.424933 9.374025 26 Au 10.484821 7.077858 7.081224 27 S 14.855614 5.556212 9.375707 28 Au 12.678467 6.636020 5.472965 29 S 14.168096 6.242175 3.625567 30 S 15.656345 10.039633 10.481088 31 Au 8.464612 5.979999 8.615887 32 S 7.153530 4.814572 10.271275 33 S 6.728017 4.333311 4.880568 34 S 6.780905 15.735704 4.892453 35 Au 10.962727 8.683168 9.413622 36 S 11.190241 7.328446 11.414741 37 Au 9.527412 8.454959 4.699130 38 S 9.623500 7.097168 2.679443 39 Au 7.183486 13.330131 8.598010 40 Au 5.797957 9.398656 5.367209 41 S 4.751817 8.341600 3.472665 42 S 6.949201 14.917638 10.388714 43 Au 5.477191 6.352941 9.707884 44 Au 5.762338 6.352483 4.188945 45 Au 9.110686 15.654343 9.870306 46 Au 9.018880 15.586716 4.223016 47 Au 15.241032 7.814061 9.895880 48 Au 15.367494 8.116576 4.344649 49 Au 10.562768 5.203085 3.714020 50 S 11.605095 3.327399 4.694343 51 Au 10.962098 3.462625 6.948692 52 Au 10.922238 5.298664 10.241481 53 S 10.544860 3.188923 9.247665 54 Au 13.913869 12.833240 3.775302 55 S 14.995483 14.698507 4.729324 56 Au 15.138655 14.149536 7.007981 57 Au 13.559639 13.228640 10.300794 58 S 15.589689 13.916194 9.304453 59 Au 5.645646 11.975748 3.680533 60 S 3.482704 11.960326 4.629419 61 Au 3.827548 12.325988 6.927014 62 Au 5.384573 11.501472 10.228363 63 S 3.750550 12.874025 9.211127 64 Au 10.008077 9.997416 7.052297 65 C 2.986527 8.191003 3.971804 66 C 7.244526 3.512185 3.318428 67 C 3.222252 8.518054 10.775566 68 C 6.699972 3.263625 9.388248 69 C 2.111508 12.247272 9.752474 70 C 2.634756 13.490610 4.071466 71 C 7.720428 10.354519 1.680512 72 C 7.984365 11.512245 12.266162 73 C 5.816842 16.179831 9.674403 74 C 12.098581 16.491876 11.014240 75 C 12.026829 17.035731 4.088119 76 C 5.830764 15.712942 3.319027 77 C 11.486123 11.951192 1.730664 78 C 16.739522 14.685097 4.154853 79 C 15.863213 15.653061 9.840352 80 C 12.193242 11.003038 12.354567 81 C 17.330190 10.416970 9.813609 82 C 14.472161 4.800239 11.008133 83 C 15.156816 4.783572 4.150777 84 C 17.063302 10.821257 3.470201 85 C 11.028008 7.805491 1.732703 86 C 10.752266 1.832770 4.054492 87 C 11.934098 2.110474 9.780261 88 C 9.584872 7.526005 12.287011 89 H 2.507629 7.464542 3.303123 90 H 2.531474 9.181934 3.849923 91 H 2.895754 7.863838 5.013054 92 H 6.341697 3.267776 2.744628 93 H 7.766139 2.587323 3.592066 94 H 7.909438 4.152334 2.728854 95 H 4.061974 8.843517 11.398134 96 H 2.670090 7.711040 11.273919 97 H 2.551293 9.364684 10.590212 98 H 7.586252 2.616736 9.402672 99 H 6.403217 3.464716 8.352969 100 H 5.875598 2.790139 9.936315 101 H 2.060637 12.337679 10.844811 102 H 1.963608 11.206107 9.448137 103 H 1.345691 12.883113 9.290217 104 H 1.627191 13.489056 4.505302 105 H 2.571973 13.458107 2.976733 106 H 3.176922 14.384147 4.394422 107 H 7.382677 9.502660 2.279557 108 H 8.735958 10.165393 1.312904 109 H 7.041530 10.512848 0.833696 110 H 8.352394 12.287665 11.587276 111 H 8.835101 11.009145 12.742934 112 H 7.337109 11.959460 13.030699 113 H 5.864619 17.075706 10.306216 114 H 4.807500 15.750428 9.695006 115 H 6.094794 16.426410 8.643740 116 H 11.677588 17.342830 11.565226 117 H 13.169111 16.655069 10.843241 118 H 11.951523 15.564763 11.577498 119 H 11.728153 17.301351 5.107845 120 H 11.706847 17.814054 3.383924 121 H 13.114484 16.899630 4.041609 122 H 4.766875 15.647181 3.575527 123 H 6.113680 14.860176 2.692429 124 H 6.022161 16.655896 2.791207 125 H 10.912772 11.190265 1.185930 126 H 11.974602 12.625789 1.017109 127 H 10.815044 12.518332 2.382790 128 H 16.734450 14.746668 3.059716 129 H 17.256629 13.778339 4.481369 130 H 17.232390 15.568840 4.578814 131 H 15.025121 16.292542 9.545226 132 H 16.787654 16.006839 9.366269 133 H 15.984144 15.653410 10.931119 134 H 11.304605 10.492454 12.745492 135 H 12.811608 11.361021 13.187094 136 H 12.764595 10.309970 11.729184 137 H 17.463683 11.504162 9.877657 138 H 17.424219 10.092197 8.771367 139 H 18.070601 9.903366 10.439908 140 H 14.218000 3.747259 10.836388 141 H 13.634784 5.305827 11.500828 142 H 15.373827 4.864276 11.630185 143 H 15.464899 4.867113 5.198628 144 H 16.037545 4.721785 3.498754 145 H 14.519515 3.900555 4.017591 146 H 17.514485 11.785626 3.730463 147 H 16.195788 10.982436 2.822001 148 H 17.807288 10.193458 2.963118 149 H 11.922142 7.917611 2.354184 150 H 10.711110 8.788750 1.365224 151 H 11.237399 7.140910 0.885352 152 H 9.684339 1.851159 4.291085 153 H 11.222995 0.956208 4.517833 154 H 10.899344 1.803997 2.967623 155 H 12.892038 2.488940 9.409007 156 H 11.747657 1.105725 9.380455 157 H 11.933727 2.080771 10.876759 158 H 9.588307 8.515141 12.760642 159 H 9.512612 6.744694 13.053440 160 H 8.738790 7.456429 11.595478 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000239 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.143076 Norm of Displacement of Cartesian Coordinates: 0.387195 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 47 -18979.0170151 -0.0001158 0.000654 0.065135 Step 47 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.115823E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.653550E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.651350E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.622346Ha -20.4399357Ha 1.47E-02 21.7m 1 Ef -18978.616309Ha -20.4338993Ha 1.15E-02 21.7m 2 Ef -18978.624168Ha -20.4417581Ha 2.50E-03 21.7m 3 Ef -18978.623447Ha -20.4410374Ha 1.20E-03 21.7m 4 Ef -18978.623337Ha -20.4409275Ha 8.10E-04 21.8m 5 Ef -18978.623295Ha -20.4408846Ha 5.12E-04 21.8m 6 Ef -18978.623296Ha -20.4408859Ha 9.19E-05 21.8m 7 Ef -18978.623316Ha -20.4409058Ha 3.92E-05 21.8m 8 Ef -18978.623322Ha -20.4409115Ha 2.04E-05 21.8m 9 Ef -18978.623323Ha -20.4409133Ha 1.13E-05 21.9m 10 Ef -18978.623324Ha -20.4409141Ha 5.98E-06 21.9m 11 Ef -18978.623324Ha -20.4409144Ha 2.54E-06 21.9m 12 Ef -18978.623324Ha -20.4409144Ha 1.39E-06 21.9m 13 Ef -18978.623325Ha -20.4409146Ha 8.48E-07 21.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16972Ha -4.618eV Energy of Lowest Unoccupied Molecular Orbital: -0.11549Ha -3.143eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.734762 18.532747 17.695096 -0.001158 -0.000347 -0.001014 df S 13.234603 19.334198 21.479521 0.001313 0.000547 0.000250 df Au 16.921798 21.220805 8.868586 -0.000078 0.000120 0.000483 df S 14.675158 22.473408 5.049816 0.000401 -0.000440 0.001158 df Au 17.965755 24.436959 13.320848 -0.000444 0.002530 -0.000577 df Au 22.021296 27.032282 15.636379 -0.001334 -0.002003 -0.000405 df Au 13.259392 25.521749 10.947335 0.000973 -0.002487 -0.000487 df Au 14.576258 15.385254 13.246089 -0.001583 -0.000981 0.000664 df Au 10.237041 17.718974 15.432327 0.001008 0.001117 0.000564 df Au 16.100496 10.702993 10.967267 0.001337 0.001543 -0.000504 df Au 23.192639 22.480725 13.418453 -0.002750 -0.002892 0.000717 df Au 26.862548 20.334964 16.458628 0.003873 0.002597 0.000117 df Au 21.874677 26.457370 10.307242 0.001784 0.002116 -0.000043 df Au 27.442661 20.583554 11.167005 -0.002884 0.000092 -0.000439 df Au 13.703381 20.901359 13.252451 0.004075 -0.002166 -0.000334 df S 7.159358 14.895617 17.260213 0.001278 -0.001361 0.000439 df S 31.355729 18.868900 9.532100 -0.000279 -0.000561 -0.000193 df Au 24.136070 16.949866 13.373557 0.002107 -0.000055 -0.000608 df Au 20.073227 21.726199 17.774229 0.000731 0.000508 -0.000527 df S 21.974984 23.536117 21.539327 -0.000401 -0.001177 -0.000764 df Au 22.048492 19.575037 8.944302 0.001665 0.000641 0.000889 df S 24.186427 20.904183 5.088888 -0.001018 -0.000371 -0.000067 df Au 24.313637 12.105946 15.646869 -0.001130 0.001956 -0.001017 df S 21.291805 29.201051 6.734224 -0.000246 0.000267 0.000141 df S 21.286902 31.038773 17.706806 -0.000177 0.000152 0.000381 df Au 19.810755 13.377269 13.379487 -0.000364 0.001986 0.000758 df S 28.069384 10.503978 17.719426 -0.000548 0.000170 0.000915 df Au 23.958748 12.546686 10.332993 0.000966 -0.003612 0.000066 df S 26.770843 11.804209 6.839818 0.000036 0.000713 -0.000204 df S 29.588971 18.967230 19.816712 -0.000572 -0.000707 0.000162 df Au 15.993590 11.294315 16.274181 -0.000470 -0.002094 -0.000829 df S 13.493192 9.092214 19.380687 -0.000527 0.000121 0.000284 df S 12.711862 8.190002 9.231742 -0.000416 0.000444 -0.000269 df S 12.828272 29.745612 9.250260 0.001032 0.000107 -0.000097 df Au 20.712231 16.406640 17.791453 0.000893 -0.000813 -0.000350 df S 21.165962 13.845278 21.578960 -0.001248 0.000793 0.000036 df Au 18.022525 15.977583 8.880237 -0.000900 0.000405 -0.000072 df S 18.179704 13.411555 5.065208 0.000762 0.000476 0.001205 df Au 13.575929 25.197606 16.249473 -0.003640 0.001856 -0.000246 df Au 10.957954 17.766182 10.128331 -0.003132 0.001654 0.000093 df S 8.980060 15.759151 6.557369 0.000137 -0.000067 -0.000286 df S 13.127006 28.189309 19.639460 0.000506 0.000067 0.000030 df Au 10.365136 12.027611 18.287683 0.000448 0.000224 -0.000310 df Au 10.882376 11.999330 7.914438 0.000005 0.000052 0.000257 df Au 17.209663 29.585008 18.654195 0.000107 -0.000159 0.000356 df Au 17.055998 29.439600 7.988946 -0.000131 -0.000224 0.000045 df Au 28.801041 14.765318 18.707164 0.000145 0.000026 -0.000072 df Au 29.037619 15.341639 8.214456 -0.000010 -0.000216 0.000242 df Au 19.955819 9.833763 7.022326 -0.000879 -0.001602 -0.002211 df S 21.924864 6.290214 8.876250 0.000946 0.001186 0.001502 df Au 20.711025 6.552280 13.132023 -0.000796 -0.000554 -0.000169 df Au 20.642151 10.010362 19.363694 0.001679 -0.000818 0.000929 df S 19.923690 6.029256 17.471667 -0.000159 0.000345 -0.000341 df Au 26.312282 24.247387 7.126357 0.001225 -0.000138 -0.000758 df S 28.347157 27.785735 8.915257 -0.000479 0.000184 0.000348 df Au 28.622317 26.754624 13.223236 -0.000016 0.000029 -0.000072 df Au 25.634354 25.004259 19.449188 -0.000025 0.002238 0.001492 df S 29.467460 26.309734 17.564455 -0.000054 -0.001157 -0.000586 df Au 10.662496 22.635533 6.972071 -0.000925 0.001837 -0.002101 df S 6.578707 22.602951 8.770289 0.000534 -0.000671 0.000929 df Au 7.208565 23.297770 13.113411 -0.000213 -0.000538 0.000051 df Au 10.144143 21.728244 19.336328 -0.001292 -0.000904 0.000928 df S 7.052055 24.327124 17.429867 0.000554 0.000801 -0.000431 df Au 18.913200 18.896901 13.326955 -0.000430 -0.000173 0.000321 df C 5.643780 15.497521 7.498181 0.000014 -0.000008 0.000066 df C 13.686197 6.620632 6.291745 -0.000135 -0.000439 0.000297 df C 6.076930 16.085694 20.339490 -0.000254 0.000216 -0.000174 df C 12.649033 6.166858 17.698314 0.000102 -0.000065 0.000036 df C 3.955295 23.142243 18.451751 -0.000029 0.000293 0.000106 df C 4.987754 25.501050 7.716016 0.000220 -0.000048 -0.000068 df C 14.565493 19.530131 3.211205 0.000049 -0.000115 0.000212 df C 15.059852 21.743875 23.182583 -0.000222 0.000227 -0.000280 df C 10.978592 30.566015 18.286430 0.000080 -0.000106 -0.000071 df C 22.848529 31.188653 20.807895 -0.000103 0.000148 0.000010 df C 22.726002 32.208899 7.725448 0.000227 0.000071 -0.000150 df C 11.034054 29.707750 6.275977 -0.000137 0.000384 -0.000007 df C 21.735623 22.550050 3.262371 0.000139 -0.000059 0.000213 df C 31.639547 27.754279 7.820912 -0.000193 0.000025 -0.000009 df C 29.972728 29.588571 18.593532 0.000097 -0.000021 -0.000063 df C 23.087315 20.768230 23.313273 -0.000304 -0.000013 0.000147 df C 32.751184 19.687888 18.559488 -0.000055 -0.000140 -0.000404 df C 27.355932 9.062234 20.800106 0.000144 -0.000196 -0.000181 df C 28.631365 9.048084 7.852814 -0.000013 0.000071 0.000150 df C 32.269393 20.446603 6.574959 0.000005 0.000004 -0.000092 df C 20.833174 14.756914 3.281339 0.000159 0.000125 0.000222 df C 20.312005 3.459533 7.677764 -0.000120 -0.000108 -0.000288 df C 22.555998 3.997499 18.458932 -0.000242 0.000438 0.000081 df C 18.137782 14.241495 23.223536 0.000293 0.000119 -0.000435 df H 4.732039 14.121935 6.242535 0.000020 0.000041 0.000000 df H 4.795385 17.373582 7.254370 0.000067 0.000035 -0.000027 df H 5.465257 14.892980 9.469773 0.000011 -0.000077 -0.000046 df H 11.980205 6.157322 5.209118 0.000150 -0.000026 0.000162 df H 14.667967 4.872981 6.812858 -0.000097 0.000154 -0.000236 df H 14.945554 7.824809 5.172776 0.000143 0.000217 -0.000044 df H 7.661563 16.705845 21.516441 0.000032 -0.000023 0.000018 df H 5.041854 14.552994 21.278131 -0.000029 0.000013 -0.000066 df H 4.800735 17.679830 19.994745 0.000056 -0.000053 0.000067 df H 14.321585 4.942317 17.749516 0.000043 0.000105 0.000014 df H 12.117303 6.546572 15.733208 -0.000005 0.000005 -0.000084 df H 11.075074 5.273992 18.711779 0.000063 -0.000035 0.000025 df H 3.858831 23.312899 20.515836 0.000096 0.000152 0.000043 df H 3.674766 21.174747 17.876356 -0.000061 0.000123 0.000027 df H 2.508099 24.342443 17.577419 0.000142 0.000054 0.000111 df H 3.083118 25.506750 8.535554 -0.000154 -0.000106 0.000001 df H 4.869859 25.443154 5.647430 -0.000023 -0.000106 0.000059 df H 6.022749 27.180900 8.330212 -0.000071 -0.000318 -0.000024 df H 13.941823 17.929434 4.363676 0.000063 -0.000204 -0.000084 df H 16.482553 19.169951 2.512793 -0.000002 -0.000138 0.000234 df H 13.271743 19.804206 1.614530 -0.000030 -0.000127 -0.000048 df H 15.752025 23.212919 21.902985 0.000116 -0.000208 -0.000038 df H 16.671624 20.793068 24.077698 0.000081 -0.000010 0.000112 df H 13.839268 22.579241 24.634537 0.000084 -0.000141 -0.000094 df H 11.052712 32.255799 19.487059 -0.000005 0.000125 0.000073 df H 9.076550 29.742575 18.317379 0.000040 0.000035 0.000078 df H 11.506026 31.040229 16.340845 -0.000119 -0.000073 -0.000207 df H 22.037166 32.797138 21.834948 -0.000017 -0.000127 -0.000155 df H 24.870896 31.508629 20.490536 0.000048 -0.000073 0.000052 df H 22.578049 29.443352 21.885929 -0.000015 0.000044 0.000158 df H 22.170654 32.706723 9.656303 -0.000116 0.000110 -0.000071 df H 22.102647 33.677378 6.401256 -0.000052 -0.000038 0.000018 df H 24.782217 31.963510 7.623598 0.000017 -0.000118 0.000077 df H 9.022496 29.589002 6.756109 0.000105 -0.000003 -0.000100 df H 11.567374 28.093426 5.095245 0.000076 -0.000042 0.000085 df H 11.403317 31.486025 5.276944 -0.000079 -0.000276 0.000119 df H 20.634545 21.108108 2.256763 -0.000009 0.000097 -0.000473 df H 22.663414 23.795546 1.889720 -0.000041 0.000180 0.000237 df H 20.479971 23.650406 4.483224 -0.000327 -0.000199 0.000057 df H 31.626457 27.864219 5.750942 0.000020 0.000043 -0.000069 df H 32.617386 26.041539 8.439050 -0.000000 0.000055 -0.000072 df H 32.575238 29.425347 8.614311 -0.000098 0.000024 -0.000045 df H 28.388614 30.792870 18.028356 -0.000046 -0.000214 0.000160 df H 31.726164 30.264910 17.716266 0.000098 -0.000036 -0.000126 df H 30.177807 29.576835 20.657335 0.000161 -0.000220 0.000073 df H 21.414298 19.794554 24.053694 -0.000086 -0.000100 -0.000223 df H 24.275465 21.430341 24.878285 0.000332 -0.000101 -0.000029 df H 24.159268 19.469440 22.111606 0.000179 -0.000187 -0.000046 df H 32.998493 21.742853 18.686065 0.000035 0.000017 0.000161 df H 32.933044 19.076806 16.590162 -0.000087 0.000075 0.000122 df H 34.151053 18.722252 19.746886 0.000046 0.000047 0.000130 df H 26.861004 7.076883 20.472194 0.000048 0.000052 0.000114 df H 25.784744 10.022962 21.744955 -0.000151 -0.000073 -0.000077 df H 29.067275 9.170620 21.966765 0.000105 0.000121 0.000167 df H 29.200662 9.212972 9.835843 0.000020 0.000019 -0.000087 df H 30.303905 8.926036 6.632612 -0.000031 0.000002 0.000027 df H 27.427564 7.379455 7.598650 -0.000001 -0.000002 0.000006 df H 33.141277 22.256718 7.078229 -0.000153 0.000059 0.000007 df H 30.634273 20.776335 5.351138 0.000086 0.000004 -0.000059 df H 33.663761 19.249471 5.613070 0.000120 0.000022 0.000054 df H 22.516936 14.981480 4.460618 -0.000069 -0.000127 -0.000101 df H 20.225033 16.610561 2.583025 -0.000017 0.000071 0.000215 df H 21.241320 13.501524 1.682742 -0.000020 0.000117 -0.000005 df H 18.296755 3.494745 8.134387 0.000260 -0.000039 0.000077 df H 21.203541 1.810129 8.563403 -0.000033 0.000237 -0.000040 df H 20.587662 3.391724 5.624470 0.000200 -0.000104 0.000039 df H 24.362867 4.731549 17.768251 -0.000134 -0.000160 -0.000245 df H 22.217930 2.104576 17.680287 -0.000246 -0.000198 0.000070 df H 22.550918 3.916776 20.530441 -0.000145 0.000120 0.000019 df H 18.149837 16.115079 24.110437 -0.000045 0.000055 0.000101 df H 17.992151 12.775026 24.682115 -0.000064 -0.000089 0.000089 df H 16.537682 14.110351 21.917689 -0.000023 0.000127 -0.000128 df binding energy -20.8349007Ha -566.94674eV -13074.359kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6971016Ha Electrostatic = -0.3966108Ha Exchange-correlation = 7.3468754Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3939860Ha ===================== Total DFT-D energy = -18979.0173107Ha Total Energy Binding E Time Iter Ef -18979.017311Ha -20.8349007Ha 22.1m 15 Df binding energy extrapolated to T=0K -20.8349007 Ha -566.94674 eV Evaluating last optimization step: Predicted energy change = -0.000239 Ha Actual energy change = -0.000296 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.326478 9.807107 9.363841 2 S 7.003450 10.231217 11.366473 3 Au 8.954630 11.229566 4.693054 4 S 7.765759 11.892415 2.672248 5 Au 9.507068 12.931482 7.049089 6 Au 11.653168 14.304868 8.274415 7 Au 7.016568 13.505528 5.793080 8 Au 7.713424 8.141526 7.009528 9 Au 5.417209 9.376477 8.166436 10 Au 8.520015 5.663780 5.803628 11 Au 12.273016 11.896288 7.100740 12 Au 14.215048 10.760799 8.709531 13 Au 11.575580 14.000637 5.454358 14 Au 14.522031 10.892348 5.909324 15 Au 7.251517 11.060523 7.012895 16 S 3.788569 7.882421 9.133711 17 S 16.592737 9.984992 5.044170 18 Au 12.772258 8.969483 7.076982 19 Au 10.622294 11.497009 9.405717 20 S 11.628661 12.454777 11.398121 21 Au 11.667559 10.358663 4.733121 22 S 12.798906 11.062017 2.692924 23 Au 12.866222 6.406191 8.279966 24 S 11.267138 15.452531 3.563598 25 S 11.264543 16.425011 9.370038 26 Au 10.483400 7.078946 7.080120 27 S 14.853678 5.558466 9.376716 28 Au 12.678424 6.639420 5.467985 29 S 14.166520 6.246519 3.619476 30 S 15.657809 10.037026 10.486552 31 Au 8.463443 5.976694 8.611926 32 S 7.140290 4.811392 10.255818 33 S 6.726828 4.333962 4.885227 34 S 6.788429 15.740700 4.895027 35 Au 10.960441 8.682020 9.414832 36 S 11.200545 7.326605 11.419094 37 Au 9.537109 8.454973 4.699219 38 S 9.620285 7.097089 2.680393 39 Au 7.184072 13.333999 8.598851 40 Au 5.798699 9.401459 5.359682 41 S 4.752043 8.339384 3.470010 42 S 6.946513 14.917140 10.392755 43 Au 5.484994 6.364738 9.677425 44 Au 5.758706 6.349772 4.188140 45 Au 9.106962 15.655712 9.871375 46 Au 9.025645 15.578765 4.227568 47 Au 15.240855 7.813470 9.899405 48 Au 15.366046 8.118446 4.346903 49 Au 10.560165 5.203804 3.716055 50 S 11.602138 3.328638 4.697109 51 Au 10.959802 3.467317 6.949167 52 Au 10.923356 5.297255 10.246826 53 S 10.543163 3.190545 9.245608 54 Au 13.923860 12.831165 3.771106 55 S 15.000670 14.703578 4.717751 56 Au 15.146278 14.157937 6.997435 57 Au 13.565116 13.231684 10.292067 58 S 15.593508 13.922512 9.294709 59 Au 5.642350 11.978208 3.689461 60 S 3.481302 11.960967 4.641037 61 Au 3.814608 12.328649 6.939318 62 Au 5.368049 11.498092 10.232344 63 S 3.731787 12.873359 9.223489 64 Au 10.008434 9.999809 7.052321 65 C 2.986560 8.200935 3.967867 66 C 7.242423 3.503488 3.329448 67 C 3.215773 8.512183 10.763195 68 C 6.693580 3.263361 9.365545 69 C 2.093052 12.246348 9.764246 70 C 2.639406 13.494575 4.083140 71 C 7.707727 10.334900 1.699296 72 C 7.969331 11.506363 12.267695 73 C 5.809621 16.174838 9.676762 74 C 12.090921 16.504324 11.011064 75 C 12.026082 17.044215 4.088131 76 C 5.838970 15.720664 3.321104 77 C 11.501996 11.932972 1.726372 78 C 16.742927 14.686932 4.138648 79 C 15.860885 15.657597 9.839274 80 C 12.217281 10.990074 12.336853 81 C 17.331180 10.418381 9.821258 82 C 14.476136 4.795528 11.006942 83 C 15.151066 4.788040 4.155530 84 C 17.076227 10.819877 3.479318 85 C 11.024441 7.809023 1.736410 86 C 10.748650 1.830706 4.062898 87 C 11.936120 2.115385 9.768046 88 C 9.598101 7.536275 12.289366 89 H 2.504087 7.473006 3.303407 90 H 2.537608 9.193704 3.838848 91 H 2.892089 7.881026 5.011188 92 H 6.339652 3.258315 2.756547 93 H 7.761954 2.578670 3.605209 94 H 7.908847 4.140710 2.737315 95 H 4.054325 8.840352 11.386010 96 H 2.668034 7.701113 11.259902 97 H 2.540439 9.355763 10.580763 98 H 7.578656 2.615362 9.392639 99 H 6.412201 3.464297 8.325655 100 H 5.860677 2.790876 9.901847 101 H 2.042006 12.336655 10.856513 102 H 1.944603 11.205194 9.459760 103 H 1.327229 12.881466 9.301569 104 H 1.631516 13.497591 4.516821 105 H 2.577018 13.463938 2.988491 106 H 3.187101 14.383513 4.408158 107 H 7.377695 9.487848 2.309158 108 H 8.722191 10.144301 1.329713 109 H 7.023104 10.479934 0.854372 110 H 8.335613 12.283748 11.590560 111 H 8.822244 11.003218 12.741369 112 H 7.323425 11.948420 13.036036 113 H 5.848843 17.069034 10.312108 114 H 4.803103 15.739093 9.693139 115 H 6.088727 16.425782 8.647203 116 H 11.661566 17.355498 11.554557 117 H 13.161111 16.673649 10.843125 118 H 11.947789 15.580751 11.581535 119 H 11.732205 17.307653 5.109895 120 H 11.696217 17.821301 3.387399 121 H 13.114184 16.914361 4.034234 122 H 4.774499 15.657826 3.575179 123 H 6.121190 14.866401 2.696288 124 H 6.034376 16.661687 2.792438 125 H 10.919331 11.169930 1.194227 126 H 11.992962 12.592061 0.999997 127 H 10.837534 12.515256 2.372420 128 H 16.736001 14.745110 3.043268 129 H 17.260377 13.780589 4.465753 130 H 17.238074 15.571223 4.558497 131 H 15.022607 16.294885 9.540195 132 H 16.788763 16.015500 9.375044 133 H 15.969408 15.651387 10.931391 134 H 11.331959 10.474827 12.728667 135 H 12.846023 11.340448 13.165021 136 H 12.784534 10.302784 11.700958 137 H 17.462050 11.505822 9.888240 138 H 17.427417 10.095011 8.779136 139 H 18.071959 9.907389 10.449602 140 H 14.214231 3.744925 10.833419 141 H 13.644699 5.303923 11.506935 142 H 15.381739 4.852883 11.624311 143 H 15.452325 4.875295 5.204904 144 H 16.036136 4.723455 3.509827 145 H 14.514042 3.905039 4.021032 146 H 17.537609 11.777748 3.745638 147 H 16.210959 10.994363 2.831700 148 H 17.814095 10.186381 2.970309 149 H 11.915450 7.927858 2.360458 150 H 10.702627 8.789930 1.366878 151 H 11.240422 7.144699 0.890469 152 H 9.682226 1.849339 4.304532 153 H 11.220431 0.957879 4.531558 154 H 10.894522 1.794823 2.976341 155 H 12.892274 2.503828 9.402554 156 H 11.757222 1.113694 9.356005 157 H 11.933432 2.072669 10.864242 158 H 9.604480 8.527732 12.758694 159 H 9.521036 6.760253 13.061213 160 H 8.751364 7.466876 11.598342 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.757E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.083582 Norm of Displacement of Cartesian Coordinates: 0.156248 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 48 -18979.0173107 -0.0002956 0.000833 0.032696 Step 48 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.295582E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.832610E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.326962E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.623348Ha -20.4409378Ha 1.47E-02 22.1m 1 Ef -18978.616534Ha -20.4341241Ha 1.14E-02 22.1m 2 Ef -18978.624385Ha -20.4419749Ha 2.49E-03 22.1m 3 Ef -18978.623671Ha -20.4412614Ha 1.21E-03 22.2m 4 Ef -18978.623566Ha -20.4411559Ha 8.31E-04 22.2m 5 Ef -18978.623526Ha -20.4411156Ha 5.66E-04 22.2m 6 Ef -18978.623521Ha -20.4411114Ha 9.11E-05 22.2m 7 Ef -18978.623542Ha -20.4411322Ha 3.77E-05 22.2m 8 Ef -18978.623547Ha -20.4411365Ha 1.88E-05 22.3m 9 Ef -18978.623548Ha -20.4411380Ha 1.06E-05 22.3m 10 Ef -18978.623549Ha -20.4411390Ha 6.06E-06 22.3m 11 Ef -18978.623550Ha -20.4411400Ha 2.49E-06 22.3m 12 Ef -18978.623551Ha -20.4411405Ha 1.11E-06 22.3m 13 Ef -18978.623551Ha -20.4411407Ha 6.63E-07 22.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.16983Ha -4.621eV Energy of Lowest Unoccupied Molecular Orbital: -0.11545Ha -3.142eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.732747 18.541789 17.695883 -0.001140 -0.000173 -0.001079 df S 13.223779 19.334669 21.479790 0.001031 0.000695 0.000445 df Au 16.920222 21.221479 8.865810 -0.000189 0.000181 0.000425 df S 14.669928 22.468073 5.046867 0.000312 -0.000378 0.001186 df Au 17.968869 24.436186 13.321625 -0.000461 0.002445 -0.000541 df Au 22.026282 27.032982 15.636994 -0.001250 -0.001951 -0.000298 df Au 13.263333 25.525161 10.947497 0.000949 -0.002472 -0.000533 df Au 14.579044 15.388550 13.243872 -0.001500 -0.000983 0.000580 df Au 10.235152 17.722045 15.424794 0.000989 0.001086 0.000521 df Au 16.099337 10.702795 10.971674 0.001299 0.001578 -0.000289 df Au 23.197296 22.482415 13.421240 -0.002735 -0.002781 0.000715 df Au 26.865472 20.333891 16.464580 0.003958 0.002617 0.000353 df Au 21.881279 26.457482 10.307120 0.001838 0.002181 -0.000125 df Au 27.446442 20.583295 11.172130 -0.002835 0.000099 -0.000481 df Au 13.702984 20.905072 13.251064 0.004087 -0.002026 -0.000215 df S 7.154454 14.896788 17.245821 0.001187 -0.001448 0.000565 df S 31.359191 18.867067 9.539782 -0.000317 -0.000457 -0.000223 df Au 24.134444 16.950709 13.376471 0.001975 -0.000078 -0.000638 df Au 20.075781 21.727395 17.775873 0.000732 0.000526 -0.000557 df S 21.985601 23.532819 21.539746 -0.000342 -0.001038 -0.000863 df Au 22.048596 19.576783 8.946650 0.001476 0.000540 0.000896 df S 24.197257 20.895299 5.092732 -0.000875 -0.000400 -0.000112 df Au 24.313377 12.105716 15.648039 -0.000987 0.001881 -0.000766 df S 21.298267 29.203457 6.735452 -0.000223 0.000365 0.000129 df S 21.280774 31.038404 17.700634 -0.000183 0.000098 0.000343 df Au 19.810076 13.378143 13.379451 -0.000631 0.002023 0.000652 df S 28.069985 10.507949 17.718565 -0.000605 0.000365 0.000980 df Au 23.959557 12.549996 10.328812 0.001104 -0.003716 -0.000193 df S 26.770767 11.807715 6.834876 -0.000066 0.000755 -0.000358 df S 29.592998 18.966332 19.820821 -0.000584 -0.000816 0.000046 df Au 15.994558 11.290629 16.273154 -0.000484 -0.002300 -0.000845 df S 13.482090 9.089326 19.368363 -0.000706 0.000079 0.000238 df S 12.710879 8.188658 9.240894 -0.000305 0.000468 -0.000401 df S 12.835157 29.749116 9.252235 0.001110 0.000157 -0.000078 df Au 20.708148 16.406219 17.793110 0.000856 -0.000749 -0.000496 df S 21.172148 13.844045 21.583598 -0.001256 0.000628 0.000403 df Au 18.033496 15.977730 8.880433 -0.000583 0.000349 -0.000062 df S 18.174107 13.412057 5.065534 0.000729 0.000474 0.001187 df Au 13.576506 25.201100 16.250744 -0.003648 0.001951 -0.000152 df Au 10.958454 17.767068 10.121987 -0.003326 0.001562 -0.000159 df S 8.978762 15.752902 6.557683 0.000116 -0.000154 -0.000132 df S 13.123516 28.187498 19.644493 0.000508 0.000042 0.000074 df Au 10.368577 12.034751 18.263364 0.000722 0.000378 -0.000509 df Au 10.877628 11.993324 7.917105 -0.000028 0.000052 0.000222 df Au 17.204921 29.585029 18.654297 0.000115 -0.000135 0.000344 df Au 17.062626 29.433537 7.992491 -0.000136 -0.000364 0.000096 df Au 28.803905 14.766084 18.710134 0.000111 -0.000021 -0.000061 df Au 29.038343 15.342904 8.217068 0.000006 -0.000246 0.000316 df Au 19.952847 9.835720 7.022880 -0.000859 -0.001591 -0.002151 df S 21.923939 6.293423 8.876031 0.000915 0.001264 0.001709 df Au 20.709884 6.559383 13.129751 -0.000758 -0.000577 -0.000163 df Au 20.641902 10.011068 19.366269 0.001692 -0.000798 0.000955 df S 19.921507 6.032777 17.467057 -0.000062 0.000237 -0.000519 df Au 26.318864 24.244318 7.125290 0.001267 -0.000131 -0.000782 df S 28.350401 27.787839 8.909310 -0.000491 0.000258 0.000336 df Au 28.627892 26.760345 13.218403 0.000002 0.000010 -0.000090 df Au 25.639914 25.006089 19.446043 -0.000083 0.002200 0.001513 df S 29.471099 26.315962 17.560196 -0.000062 -0.001174 -0.000571 df Au 10.661548 22.638282 6.975484 -0.000895 0.001919 -0.002102 df S 6.579141 22.607060 8.775251 0.000612 -0.000738 0.000978 df Au 7.203213 23.302892 13.118269 -0.000240 -0.000503 0.000061 df Au 10.134686 21.727682 19.336382 -0.001332 -0.001001 0.000959 df S 7.042823 24.328926 17.434560 0.000544 0.000803 -0.000432 df Au 18.913930 18.899163 13.327431 -0.000363 -0.000204 0.000277 df C 5.642658 15.501233 7.498823 0.000119 0.000063 0.000016 df C 13.682950 6.609981 6.306436 -0.000157 -0.000412 0.000465 df C 6.076885 16.079085 20.329604 -0.000210 0.000178 -0.000180 df C 12.637345 6.167509 17.681093 0.000085 0.000014 0.000054 df C 3.947530 23.138341 18.453174 0.000053 0.000322 0.000128 df C 4.989676 25.505731 7.719069 0.000203 -0.000015 -0.000091 df C 14.553387 19.520405 3.214470 -0.000028 -0.000228 0.000167 df C 15.049956 21.742472 23.183778 -0.000313 0.000197 -0.000399 df C 10.971504 30.563468 18.295219 0.000088 -0.000068 -0.000117 df C 22.844651 31.196834 20.799979 -0.000050 0.000129 -0.000056 df C 22.724134 32.213118 7.731910 0.000229 0.000036 -0.000203 df C 11.041196 29.711279 6.277599 -0.000162 0.000391 0.000009 df C 21.745706 22.535470 3.261537 0.000076 -0.000085 0.000300 df C 31.641856 27.754675 7.812540 -0.000247 0.000023 -0.000004 df C 29.971568 29.594227 18.594249 0.000190 0.000024 -0.000106 df C 23.105400 20.762271 23.306887 -0.000308 -0.000120 0.000347 df C 32.754436 19.689809 18.563967 -0.000103 -0.000186 -0.000463 df C 27.359920 9.060968 20.797184 0.000243 -0.000283 -0.000257 df C 28.628711 9.050992 7.853751 0.000002 0.000017 0.000232 df C 32.279078 20.446414 6.585482 0.000025 -0.000021 -0.000167 df C 20.824517 14.755641 3.275766 0.000132 0.000102 0.000258 df C 20.310383 3.460868 7.681002 -0.000212 -0.000118 -0.000501 df C 22.555477 4.002552 18.449911 -0.000417 0.000653 0.000032 df C 18.147094 14.245435 23.230136 0.000533 0.000106 -0.000603 df H 4.727854 14.122755 6.248476 0.000006 0.000039 -0.000007 df H 4.797756 17.377884 7.248059 0.000070 0.000017 -0.000025 df H 5.462153 14.904784 9.472870 -0.000005 -0.000076 -0.000031 df H 11.976522 6.145091 5.225108 0.000142 -0.000023 0.000149 df H 14.662989 4.862808 6.832445 -0.000087 0.000152 -0.000233 df H 14.943222 7.809539 5.183290 0.000128 0.000219 -0.000070 df H 7.662910 16.699744 21.504383 0.000036 -0.000024 0.000009 df H 5.045912 14.543577 21.268256 -0.000026 0.000020 -0.000048 df H 4.797773 17.672022 19.989714 0.000050 -0.000045 0.000036 df H 14.305927 4.937939 17.740673 0.000033 0.000118 0.000030 df H 12.116980 6.548129 15.713034 0.000028 -0.000017 -0.000115 df H 11.055364 5.278826 18.686126 0.000049 -0.000063 0.000047 df H 3.848829 23.307801 20.517200 0.000094 0.000142 0.000027 df H 3.670989 21.170501 17.876760 -0.000068 0.000104 0.000029 df H 2.498703 24.335851 17.577771 0.000129 0.000042 0.000089 df H 3.085585 25.513682 8.539868 -0.000161 -0.000107 0.000013 df H 4.870493 25.446172 5.650581 -0.000027 -0.000101 0.000053 df H 6.026963 27.184865 8.331367 -0.000052 -0.000327 -0.000018 df H 13.934319 17.921968 4.372232 0.000110 -0.000187 -0.000106 df H 16.468439 19.159078 2.511010 0.000021 -0.000154 0.000279 df H 13.254140 19.791156 1.621575 -0.000064 -0.000126 -0.000058 df H 15.740313 23.213475 21.905455 0.000146 -0.000228 -0.000036 df H 16.663752 20.791296 24.075173 0.000107 -0.000009 0.000143 df H 13.831727 22.575161 24.639306 0.000103 -0.000162 -0.000056 df H 11.039082 32.248921 19.502372 -0.000041 0.000101 0.000096 df H 9.071470 29.735352 18.320305 0.000039 0.000037 0.000067 df H 11.501120 31.045604 16.352213 -0.000115 -0.000072 -0.000201 df H 22.027893 32.803745 21.825258 -0.000041 -0.000141 -0.000170 df H 24.865728 31.523718 20.481221 0.000061 -0.000054 0.000066 df H 22.580117 29.452433 21.881073 -0.000044 0.000045 0.000196 df H 22.172667 32.703342 9.665875 -0.000104 0.000106 -0.000039 df H 22.092428 33.683873 6.414373 -0.000092 -0.000023 0.000056 df H 24.780872 31.975393 7.623470 -0.000007 -0.000114 0.000046 df H 9.029300 29.594841 6.757285 0.000078 -0.000029 -0.000098 df H 11.573083 28.095735 5.097899 0.000082 -0.000032 0.000076 df H 11.413236 31.488260 5.277224 -0.000049 -0.000288 0.000108 df H 20.632854 21.089520 2.275185 -0.000023 0.000090 -0.000504 df H 22.673318 23.762849 1.872309 -0.000036 0.000179 0.000176 df H 20.501102 23.653182 4.478182 -0.000290 -0.000184 0.000054 df H 31.626819 27.862262 5.742503 0.000020 0.000030 -0.000058 df H 32.619758 26.042141 8.431177 0.000010 0.000046 -0.000076 df H 32.579230 29.426181 8.603025 -0.000081 0.000023 -0.000052 df H 28.389712 30.798523 18.022814 -0.000070 -0.000220 0.000192 df H 31.729349 30.271591 17.726827 0.000093 -0.000038 -0.000100 df H 30.163994 29.579773 20.659208 0.000100 -0.000238 0.000079 df H 21.435338 19.785925 24.049896 -0.000064 -0.000109 -0.000300 df H 24.299203 21.422834 24.868015 0.000400 -0.000114 -0.000116 df H 24.174815 19.466684 22.099686 0.000196 -0.000171 -0.000023 df H 32.999621 21.745068 18.690722 0.000051 0.000019 0.000196 df H 32.937796 19.078571 16.594879 -0.000090 0.000082 0.000134 df H 34.155175 18.726722 19.752489 0.000058 0.000086 0.000160 df H 26.856027 7.078372 20.466452 -0.000007 0.000064 0.000102 df H 25.795865 10.025918 21.749458 -0.000143 -0.000039 -0.000044 df H 29.075077 9.160803 21.958735 0.000078 0.000137 0.000151 df H 29.193066 9.217370 9.838056 0.000022 0.000031 -0.000085 df H 30.304334 8.927881 6.637878 -0.000016 -0.000002 0.000027 df H 27.425198 7.382501 7.597659 -0.000001 -0.000002 0.000004 df H 33.161710 22.250007 7.093577 -0.000127 0.000032 0.000028 df H 30.643911 20.788607 5.365142 0.000074 0.000038 -0.000010 df H 33.665826 19.244303 5.618908 0.000109 0.000016 0.000065 df H 22.507966 14.988401 4.453830 -0.000083 -0.000115 -0.000099 df H 20.212621 16.605823 2.571434 -0.000004 0.000083 0.000233 df H 21.234875 13.496289 1.680730 -0.000016 0.000127 -0.000045 df H 18.295853 3.496264 8.140553 0.000271 -0.000058 0.000159 df H 21.202583 1.812960 8.569153 -0.000046 0.000213 0.000019 df H 20.585194 3.390129 5.627855 0.000245 -0.000119 0.000075 df H 24.362703 4.746724 17.771199 -0.000101 -0.000167 -0.000239 df H 22.226978 2.113480 17.657599 -0.000210 -0.000229 0.000056 df H 22.543509 3.907678 20.520955 -0.000126 0.000069 0.000015 df H 18.160278 16.120880 24.113272 -0.000066 0.000054 0.000131 df H 18.001363 12.783029 24.692841 -0.000089 -0.000052 0.000107 df H 16.544799 14.112139 21.927062 -0.000041 0.000124 -0.000105 df binding energy -20.8350211Ha -566.95001eV -13074.434kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6894959Ha Electrostatic = -0.4041182Ha Exchange-correlation = 7.3465511Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938804Ha ===================== Total DFT-D energy = -18979.0174311Ha Total Energy Binding E Time Iter Ef -18979.017431Ha -20.8350211Ha 22.5m 15 Df binding energy extrapolated to T=0K -20.8350211 Ha -566.95001 eV Evaluating last optimization step: Predicted energy change = -0.757E-04 Ha Actual energy change = -0.120E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.325411 9.811892 9.364258 2 S 6.997723 10.231466 11.366615 3 Au 8.953796 11.229923 4.691584 4 S 7.762991 11.889592 2.670687 5 Au 9.508716 12.931073 7.049501 6 Au 11.655806 14.305238 8.274741 7 Au 7.018654 13.507333 5.793166 8 Au 7.714898 8.143270 7.008355 9 Au 5.416209 9.378102 8.162449 10 Au 8.519402 5.663675 5.805960 11 Au 12.275480 11.897182 7.102214 12 Au 14.216596 10.760232 8.712680 13 Au 11.579074 14.000697 5.454293 14 Au 14.524031 10.892211 5.912036 15 Au 7.251307 11.062488 7.012161 16 S 3.785974 7.883041 9.126096 17 S 16.594569 9.984022 5.048235 18 Au 12.771398 8.969929 7.078523 19 Au 10.623646 11.497642 9.406587 20 S 11.634279 12.453031 11.398343 21 Au 11.667615 10.359587 4.734363 22 S 12.804637 11.057316 2.694958 23 Au 12.866085 6.406069 8.280586 24 S 11.270557 15.453804 3.564248 25 S 11.261300 16.424816 9.366772 26 Au 10.483041 7.079409 7.080101 27 S 14.853996 5.560567 9.376261 28 Au 12.678852 6.641172 5.465772 29 S 14.166480 6.248373 3.616861 30 S 15.659940 10.036551 10.488727 31 Au 8.463956 5.974744 8.611382 32 S 7.134415 4.809864 10.249296 33 S 6.726307 4.333251 4.890070 34 S 6.792073 15.742554 4.896072 35 Au 10.958280 8.681797 9.415708 36 S 11.203818 7.325953 11.421548 37 Au 9.542915 8.455051 4.699323 38 S 9.617323 7.097355 2.680565 39 Au 7.184378 13.335848 8.599523 40 Au 5.798964 9.401928 5.356325 41 S 4.751356 8.336077 3.470176 42 S 6.944666 14.916181 10.395418 43 Au 5.486815 6.368516 9.664556 44 Au 5.756193 6.346594 4.189552 45 Au 9.104452 15.655723 9.871429 46 Au 9.029153 15.575557 4.229444 47 Au 15.242370 7.813875 9.900977 48 Au 15.366429 8.119115 4.348285 49 Au 10.558592 5.204839 3.716348 50 S 11.601649 3.330336 4.696993 51 Au 10.959199 3.471076 6.947965 52 Au 10.923224 5.297629 10.248188 53 S 10.542008 3.192408 9.243168 54 Au 13.927343 12.829540 3.770541 55 S 15.002386 14.704691 4.714604 56 Au 15.149228 14.160965 6.994878 57 Au 13.568058 13.232652 10.290403 58 S 15.595434 13.925808 9.292456 59 Au 5.641848 11.979663 3.691267 60 S 3.481531 11.963141 4.643663 61 Au 3.811776 12.331359 6.941889 62 Au 5.363045 11.497794 10.232373 63 S 3.726901 12.874313 9.225972 64 Au 10.008821 10.001006 7.052573 65 C 2.985966 8.202899 3.968206 66 C 7.240705 3.497852 3.337222 67 C 3.215749 8.508685 10.757963 68 C 6.687395 3.263705 9.356432 69 C 2.088943 12.244283 9.764999 70 C 2.640423 13.497052 4.084755 71 C 7.701321 10.329754 1.701024 72 C 7.964094 11.505621 12.268327 73 C 5.805870 16.173491 9.681413 74 C 12.088869 16.508654 11.006875 75 C 12.025094 17.046448 4.091551 76 C 5.842749 15.722532 3.321962 77 C 11.507332 11.925257 1.725931 78 C 16.744149 14.687142 4.134218 79 C 15.860271 15.660590 9.839653 80 C 12.226851 10.986921 12.333473 81 C 17.332901 10.419398 9.823628 82 C 14.478246 4.794858 11.005396 83 C 15.149661 4.789579 4.156026 84 C 17.081352 10.819776 3.484887 85 C 11.019860 7.808349 1.733461 86 C 10.747792 1.831412 4.064611 87 C 11.935844 2.118059 9.763273 88 C 9.603028 7.538360 12.292859 89 H 2.501873 7.473440 3.306551 90 H 2.538863 9.195980 3.835508 91 H 2.890447 7.887272 5.012827 92 H 6.337703 3.251842 2.765008 93 H 7.759320 2.573287 3.615574 94 H 7.907612 4.132630 2.742879 95 H 4.055037 8.837124 11.379629 96 H 2.670182 7.696129 11.254676 97 H 2.538872 9.351631 10.578101 98 H 7.570370 2.613045 9.387960 99 H 6.412030 3.465121 8.314979 100 H 5.850247 2.793434 9.888272 101 H 2.036713 12.333957 10.857235 102 H 1.942604 11.202947 9.459974 103 H 1.322257 12.877978 9.301756 104 H 1.632821 13.501259 4.519104 105 H 2.577354 13.465534 2.990159 106 H 3.189331 14.385611 4.408770 107 H 7.373724 9.483897 2.313686 108 H 8.714723 10.138548 1.328769 109 H 7.013789 10.473029 0.858101 110 H 8.329415 12.284042 11.591867 111 H 8.818078 11.002280 12.740033 112 H 7.319435 11.946261 13.038559 113 H 5.841631 17.065394 10.320211 114 H 4.800415 15.735271 9.694688 115 H 6.086131 16.428626 8.653218 116 H 11.656659 17.358994 11.549429 117 H 13.158376 16.681633 10.838195 118 H 11.948883 15.585556 11.578965 119 H 11.733270 17.305863 5.114961 120 H 11.690809 17.824738 3.394340 121 H 13.113473 16.920649 4.034167 122 H 4.778100 15.660915 3.575801 123 H 6.124212 14.867623 2.697692 124 H 6.039624 16.662870 2.792587 125 H 10.918436 11.160093 1.203976 126 H 11.998203 12.574758 0.990783 127 H 10.848716 12.516725 2.369752 128 H 16.736192 14.744074 3.038802 129 H 17.261633 13.780907 4.461587 130 H 17.240186 15.571664 4.552525 131 H 15.023188 16.297877 9.537262 132 H 16.790448 16.019036 9.380633 133 H 15.962098 15.652942 10.932382 134 H 11.343092 10.470260 12.726657 135 H 12.858585 11.336475 13.159587 136 H 12.792761 10.301325 11.694650 137 H 17.462648 11.506994 9.890704 138 H 17.429931 10.095945 8.781632 139 H 18.074140 9.909754 10.452567 140 H 14.211598 3.745713 10.830380 141 H 13.650584 5.305487 11.509317 142 H 15.385868 4.847688 11.620062 143 H 15.448305 4.877622 5.206075 144 H 16.036363 4.724431 3.512614 145 H 14.512790 3.906651 4.020508 146 H 17.548421 11.774197 3.753759 147 H 16.216059 11.000857 2.839111 148 H 17.815188 10.183647 2.973398 149 H 11.910703 7.931520 2.356865 150 H 10.696059 8.787423 1.360744 151 H 11.237012 7.141928 0.889404 152 H 9.681748 1.850143 4.307795 153 H 11.219924 0.959377 4.534600 154 H 10.893216 1.793979 2.978132 155 H 12.892187 2.511858 9.404113 156 H 11.762010 1.118405 9.343999 157 H 11.929511 2.067854 10.859222 158 H 9.610005 8.530802 12.760194 159 H 9.525911 6.764488 13.066889 160 H 8.755131 7.467822 11.603301 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000204 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.221530 Norm of Displacement of Cartesian Coordinates: 0.363508 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 49 -18979.0174311 -0.0001204 0.000998 0.076665 Step 49 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.120411E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.997561E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.766654E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.622783Ha -20.4403728Ha 1.47E-02 22.5m 1 Ef -18978.617118Ha -20.4347076Ha 1.15E-02 22.6m 2 Ef -18978.624995Ha -20.4425850Ha 2.51E-03 22.6m 3 Ef -18978.624257Ha -20.4418474Ha 1.20E-03 22.6m 4 Ef -18978.624151Ha -20.4417406Ha 8.26E-04 22.6m 5 Ef -18978.624107Ha -20.4416970Ha 5.34E-04 22.6m 6 Ef -18978.624106Ha -20.4416962Ha 9.17E-05 22.7m 7 Ef -18978.624127Ha -20.4417167Ha 3.83E-05 22.7m 8 Ef -18978.624131Ha -20.4417214Ha 1.95E-05 22.7m 9 Ef -18978.624133Ha -20.4417232Ha 1.09E-05 22.7m 10 Ef -18978.624134Ha -20.4417240Ha 6.38E-06 22.7m 11 Ef -18978.624135Ha -20.4417248Ha 2.61E-06 22.8m 12 Ef -18978.624135Ha -20.4417252Ha 1.25E-06 22.8m 13 Ef -18978.624135Ha -20.4417254Ha 7.49E-07 22.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17007Ha -4.628eV Energy of Lowest Unoccupied Molecular Orbital: -0.11537Ha -3.139eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.732034 18.564781 17.699648 -0.000867 0.000245 -0.001160 df S 13.205327 19.339483 21.481401 0.000419 0.000912 0.000676 df Au 16.918560 21.221562 8.858262 -0.000152 0.000275 0.000313 df S 14.663615 22.456254 5.036889 0.000140 -0.000535 0.001186 df Au 17.976974 24.432699 13.323816 -0.000476 0.002213 -0.000425 df Au 22.039425 27.034300 15.637178 -0.001066 -0.001792 -0.000019 df Au 13.272686 25.531787 10.948498 0.000926 -0.002408 -0.000559 df Au 14.587605 15.396313 13.241058 -0.001268 -0.000947 0.000354 df Au 10.231555 17.729439 15.409415 0.000935 0.001167 0.000426 df Au 16.097048 10.701574 10.985251 0.001189 0.001635 0.000125 df Au 23.209939 22.486594 13.427761 -0.002616 -0.002471 0.000597 df Au 26.875049 20.331880 16.477295 0.004183 0.002655 0.000736 df Au 21.897639 26.456028 10.305694 0.002056 0.002400 -0.000334 df Au 27.456697 20.582236 11.185634 -0.002726 0.000194 -0.000539 df Au 13.701921 20.913494 13.249390 0.004045 -0.001652 0.000144 df S 7.143412 14.899181 17.213545 0.000890 -0.001477 0.000527 df S 31.369179 18.861789 9.561492 -0.000367 -0.000240 -0.000224 df Au 24.130141 16.953156 13.384402 0.001652 -0.000177 -0.000704 df Au 20.080410 21.730720 17.782085 0.000483 0.000431 -0.000604 df S 22.005486 23.528189 21.544373 -0.000132 -0.000917 -0.000945 df Au 22.045428 19.581982 8.953080 0.000796 0.000313 0.000916 df S 24.215165 20.878069 5.102617 -0.000705 -0.000460 -0.000182 df Au 24.314601 12.105601 15.650039 -0.000707 0.001697 -0.000241 df S 21.313828 29.205463 6.736229 -0.000126 0.000365 -0.000026 df S 21.264767 31.036824 17.682606 -0.000167 -0.000086 0.000234 df Au 19.809528 13.379992 13.381461 -0.001198 0.002130 0.000470 df S 28.075671 10.520146 17.713025 -0.000633 0.000724 0.001012 df Au 23.962658 12.557914 10.320658 0.001359 -0.003887 -0.000673 df S 26.772818 11.814799 6.825548 -0.000271 0.000746 -0.000624 df S 29.607370 18.967190 19.828651 -0.000647 -0.001066 -0.000219 df Au 16.000296 11.281810 16.276460 -0.000352 -0.002833 -0.000699 df S 13.460102 9.083796 19.345939 -0.000768 0.000016 0.000128 df S 12.708321 8.183153 9.269519 -0.000065 0.000539 -0.000530 df S 12.851275 29.755439 9.256160 0.001169 0.000261 0.000066 df Au 20.695251 16.406209 17.797943 0.000631 -0.000533 -0.000902 df S 21.179008 13.841760 21.594432 -0.001183 0.000310 0.001059 df Au 18.060886 15.978347 8.881372 0.000205 0.000357 0.000032 df S 18.154420 13.414407 5.065906 0.000675 0.000449 0.001157 df Au 13.578684 25.209305 16.254904 -0.003719 0.002094 0.000170 df Au 10.959217 17.766863 10.109627 -0.003795 0.001289 -0.000707 df S 8.973013 15.733080 6.563763 0.000164 -0.000391 0.000219 df S 13.114938 28.181597 19.658504 0.000427 -0.000048 0.000082 df Au 10.368538 12.043888 18.218566 0.000980 0.000548 -0.000692 df Au 10.865034 11.975511 7.929662 -0.000141 0.000032 0.000114 df Au 17.192965 29.583113 18.653263 0.000085 -0.000092 0.000239 df Au 17.078524 29.422429 7.998060 -0.000061 -0.000486 0.000199 df Au 28.815709 14.770482 18.715484 0.000060 -0.000133 0.000014 df Au 29.043856 15.344530 8.224331 0.000093 -0.000245 0.000408 df Au 19.942175 9.842054 7.022122 -0.000857 -0.001597 -0.002035 df S 21.923262 6.303643 8.869608 0.000873 0.001362 0.001991 df Au 20.710091 6.577711 13.120303 -0.000738 -0.000538 -0.000192 df Au 20.639811 10.015027 19.367938 0.001625 -0.000662 0.000901 df S 19.918004 6.042155 17.453169 0.000005 0.000163 -0.000880 df Au 26.329605 24.235681 7.128278 0.001228 -0.000156 -0.000766 df S 28.356082 27.788251 8.904173 -0.000524 0.000365 0.000259 df Au 28.637946 26.769888 13.216027 0.000040 -0.000029 -0.000080 df Au 25.652351 25.009962 19.446768 -0.000158 0.002106 0.001621 df S 29.479056 26.331304 17.558825 -0.000036 -0.001228 -0.000628 df Au 10.662350 22.642409 6.974712 -0.000876 0.001950 -0.002173 df S 6.582640 22.619840 8.776832 0.000811 -0.000817 0.001129 df Au 7.201571 23.315739 13.118664 -0.000312 -0.000525 0.000174 df Au 10.122582 21.728330 19.331076 -0.001358 -0.001183 0.000916 df S 7.033741 24.333587 17.434480 0.000661 0.000851 -0.000454 df Au 18.916413 18.904458 13.329769 -0.000172 -0.000311 0.000217 df C 5.638117 15.500431 7.509230 0.000334 0.000202 -0.000147 df C 13.673274 6.583295 6.346312 -0.000115 -0.000100 0.000616 df C 6.082187 16.060325 20.311095 0.000044 -0.000048 -0.000096 df C 12.606276 6.171762 17.647834 -0.000008 0.000279 0.000036 df C 3.941836 23.125195 18.440826 0.000279 0.000273 0.000119 df C 4.993050 25.517824 7.714930 -0.000005 0.000019 -0.000100 df C 14.529181 19.509739 3.202847 -0.000171 -0.000401 -0.000111 df C 15.031921 21.745251 23.188215 -0.000350 0.000011 -0.000467 df C 10.954896 30.559932 18.325382 0.000048 0.000063 -0.000186 df C 22.840940 31.212202 20.774393 0.000143 -0.000050 -0.000177 df C 22.719376 32.217254 7.752820 0.000060 -0.000109 -0.000179 df C 11.057947 29.717523 6.280531 -0.000130 0.000172 0.000037 df C 21.761079 22.507755 3.264439 -0.000094 0.000132 0.000233 df C 31.646541 27.753864 7.804502 -0.000259 0.000033 -0.000002 df C 29.970865 29.610502 18.596585 0.000353 0.000094 -0.000153 df C 23.135863 20.757611 23.307202 -0.000125 -0.000361 0.000667 df C 32.766279 19.695170 18.569087 -0.000166 -0.000201 -0.000296 df C 27.370255 9.063649 20.787535 0.000355 -0.000333 -0.000311 df C 28.627050 9.054957 7.848472 0.000076 -0.000149 0.000299 df C 32.298482 20.446620 6.613377 -0.000004 -0.000027 -0.000257 df C 20.793736 14.745362 3.249637 -0.000020 0.000010 0.000199 df C 20.308756 3.468161 7.680382 -0.000298 -0.000071 -0.000738 df C 22.553069 4.012559 18.433492 -0.000740 0.000674 -0.000229 df C 18.159815 14.245349 23.248875 0.000829 -0.000015 -0.000669 df H 4.717062 14.112598 6.273569 -0.000037 0.000006 -0.000038 df H 4.797232 17.376536 7.242246 0.000033 -0.000038 0.000016 df H 5.456687 14.924405 9.489651 -0.000039 -0.000055 0.000031 df H 11.965215 6.114430 5.268554 0.000047 -0.000026 0.000031 df H 14.649308 4.837408 6.885696 0.000015 0.000062 -0.000079 df H 14.935362 7.770765 5.212573 0.000004 0.000108 -0.000102 df H 7.673360 16.678567 21.479993 0.000010 -0.000034 -0.000005 df H 5.060180 14.518078 21.248743 -0.000015 0.000024 0.000006 df H 4.797802 17.652720 19.986887 0.000033 -0.000003 -0.000055 df H 14.262527 4.926075 17.720399 0.000002 0.000057 0.000031 df H 12.107084 6.557682 15.675401 0.000074 -0.000067 -0.000107 df H 11.006294 5.295935 18.636289 0.000002 -0.000127 0.000095 df H 3.834501 23.291227 20.504656 0.000074 0.000122 0.000002 df H 3.679136 21.156305 17.861283 -0.000051 0.000084 0.000054 df H 2.488637 24.314829 17.561207 0.000051 0.000085 0.000017 df H 3.091463 25.529701 8.540819 -0.000097 -0.000097 0.000009 df H 4.868281 25.450524 5.646797 -0.000026 -0.000097 -0.000007 df H 6.033108 27.199046 8.317968 -0.000012 -0.000174 -0.000015 df H 13.917755 17.912329 4.365536 0.000136 -0.000058 -0.000072 df H 16.438374 19.147698 2.483411 0.000063 -0.000140 0.000267 df H 13.217562 19.784390 1.620911 -0.000076 -0.000070 -0.000026 df H 15.716228 23.222095 21.912932 0.000197 -0.000143 -0.000046 df H 16.650985 20.794123 24.069988 0.000116 -0.000009 0.000131 df H 13.818518 22.572597 24.651292 0.000120 -0.000055 0.000036 df H 11.009351 32.231693 19.551827 -0.000078 0.000004 0.000092 df H 9.058982 29.722251 18.334645 0.000009 0.000018 0.000018 df H 11.490428 31.065828 16.390407 -0.000054 -0.000037 -0.000051 df H 22.015255 32.812907 21.803061 -0.000058 -0.000059 -0.000103 df H 24.857361 31.556950 20.445595 0.000032 0.000019 0.000054 df H 22.594716 29.466592 21.857687 -0.000149 0.000040 0.000168 df H 22.176168 32.684585 9.694753 -0.000026 0.000063 0.000014 df H 22.070148 33.696325 6.453498 -0.000112 0.000027 0.000119 df H 24.777457 31.999193 7.630197 -0.000070 -0.000037 -0.000035 df H 9.045608 29.606242 6.761139 -0.000026 -0.000086 -0.000027 df H 11.585423 28.100056 5.101471 0.000045 0.000012 -0.000001 df H 11.435200 31.492877 5.277891 0.000046 -0.000143 0.000006 df H 20.615375 21.051599 2.334294 0.000004 0.000051 -0.000147 df H 22.685453 23.686184 1.831020 -0.000054 0.000081 -0.000121 df H 20.549634 23.671262 4.472138 -0.000138 -0.000231 0.000082 df H 31.627458 27.857898 5.734479 -0.000038 0.000015 -0.000008 df H 32.624548 26.041708 8.423919 0.000007 0.000035 -0.000064 df H 32.586110 29.426379 8.590473 -0.000025 0.000047 -0.000056 df H 28.398684 30.817438 18.004335 -0.000081 -0.000143 0.000230 df H 31.740845 30.283798 17.752032 0.000042 -0.000058 -0.000017 df H 30.132294 29.597591 20.663985 0.000001 -0.000228 0.000073 df H 21.470696 19.779604 24.058068 0.000026 -0.000093 -0.000329 df H 24.336420 21.420700 24.861281 0.000312 -0.000100 -0.000267 df H 24.200462 19.464690 22.093791 0.000114 -0.000031 0.000007 df H 33.007324 21.751194 18.691859 0.000056 0.000017 0.000161 df H 32.951240 19.080821 16.600869 -0.000047 0.000068 0.000065 df H 34.169829 18.737737 19.758726 0.000055 0.000118 0.000129 df H 26.843111 7.088207 20.450011 -0.000089 0.000040 0.000017 df H 25.825171 10.040927 21.757332 -0.000033 0.000049 0.000052 df H 29.094565 9.140012 21.936226 -0.000076 0.000158 0.000033 df H 29.183403 9.219938 9.835238 0.000024 0.000056 -0.000034 df H 30.307483 8.932695 6.639080 0.000031 -0.000011 0.000009 df H 27.423991 7.387267 7.586221 -0.000001 0.000004 0.000007 df H 33.207582 22.234588 7.130658 -0.000027 -0.000032 0.000062 df H 30.660821 20.817679 5.404565 0.000031 0.000032 0.000105 df H 33.664780 19.233587 5.631780 0.000072 0.000026 0.000073 df H 22.480411 15.000448 4.418909 -0.000028 -0.000052 -0.000044 df H 20.173558 16.584873 2.524446 0.000064 0.000109 0.000228 df H 21.203095 13.469411 1.667363 -0.000032 0.000120 -0.000134 df H 18.295178 3.502794 8.144728 0.000181 -0.000074 0.000227 df H 21.203468 1.821174 8.569248 -0.000000 0.000039 0.000139 df H 20.580151 3.396456 5.626974 0.000278 -0.000059 0.000113 df H 24.363400 4.781612 17.792464 0.000022 -0.000070 0.000031 df H 22.249990 2.134541 17.605927 -0.000104 -0.000233 0.000056 df H 22.516600 3.882846 20.502831 -0.000018 0.000013 0.000034 df H 18.171912 16.124856 24.123332 -0.000088 0.000035 0.000132 df H 18.020376 12.790456 24.719447 -0.000139 0.000061 0.000055 df H 16.551936 14.102821 21.953425 -0.000091 0.000099 -0.000013 df binding energy -20.8352679Ha -566.95673eV -13074.589kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6631671Ha Electrostatic = -0.4298606Ha Exchange-correlation = 7.3453800Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3935425Ha ===================== Total DFT-D energy = -18979.0176780Ha Total Energy Binding E Time Iter Ef -18979.017678Ha -20.8352679Ha 22.9m 15 Df binding energy extrapolated to T=0K -20.8352679 Ha -566.95673 eV Evaluating last optimization step: Predicted energy change = -0.000204 Ha Actual energy change = -0.000247 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.325034 9.824059 9.366251 2 S 6.987958 10.234014 11.367468 3 Au 8.952916 11.229967 4.687591 4 S 7.759651 11.883338 2.665407 5 Au 9.513005 12.929227 7.050660 6 Au 11.662761 14.305936 8.274838 7 Au 7.023603 13.510840 5.793696 8 Au 7.719428 8.147378 7.006866 9 Au 5.414306 9.382015 8.154311 10 Au 8.518191 5.663029 5.813145 11 Au 12.282171 11.899393 7.105665 12 Au 14.221663 10.759167 8.719409 13 Au 11.587732 13.999927 5.453539 14 Au 14.529458 10.891650 5.919182 15 Au 7.250744 11.066944 7.011275 16 S 3.780131 7.884307 9.109016 17 S 16.599855 9.981229 5.059723 18 Au 12.769121 8.971224 7.082720 19 Au 10.626095 11.499402 9.409874 20 S 11.644802 12.450582 11.400791 21 Au 11.665938 10.362339 4.737766 22 S 12.814113 11.048198 2.700189 23 Au 12.866733 6.406008 8.281644 24 S 11.278792 15.454866 3.564659 25 S 11.252830 16.423980 9.357232 26 Au 10.482751 7.080387 7.081164 27 S 14.857005 5.567021 9.373329 28 Au 12.680493 6.645362 5.461457 29 S 14.167565 6.252123 3.611925 30 S 15.667546 10.037005 10.492870 31 Au 8.466992 5.970077 8.613132 32 S 7.122779 4.806938 10.237430 33 S 6.724954 4.330338 4.905218 34 S 6.800602 15.745900 4.898149 35 Au 10.951455 8.681792 9.418266 36 S 11.207448 7.324744 11.427281 37 Au 9.557409 8.455377 4.699820 38 S 9.606905 7.098598 2.680762 39 Au 7.185530 13.340190 8.601725 40 Au 5.799368 9.401819 5.349784 41 S 4.748314 8.325587 3.473394 42 S 6.940126 14.913059 10.402832 43 Au 5.486794 6.373351 9.640850 44 Au 5.749528 6.337168 4.196196 45 Au 9.098125 15.654709 9.870881 46 Au 9.037565 15.569679 4.232391 47 Au 15.248617 7.816203 9.903808 48 Au 15.369347 8.119976 4.352129 49 Au 10.552945 5.208191 3.715947 50 S 11.601291 3.335744 4.693594 51 Au 10.959308 3.480775 6.942965 52 Au 10.922118 5.299724 10.249071 53 S 10.540154 3.197371 9.235819 54 Au 13.933027 12.824970 3.772122 55 S 15.005392 14.704909 4.711885 56 Au 15.154548 14.166014 6.993620 57 Au 13.574639 13.234702 10.290786 58 S 15.599645 13.933926 9.291730 59 Au 5.642272 11.981847 3.690859 60 S 3.483383 11.969904 4.644500 61 Au 3.810907 12.338158 6.942098 62 Au 5.356640 11.498137 10.229565 63 S 3.722096 12.876780 9.225929 64 Au 10.010135 10.003808 7.053810 65 C 2.983563 8.202475 3.973714 66 C 7.235585 3.483730 3.358324 67 C 3.218555 8.498758 10.748169 68 C 6.670954 3.265956 9.338831 69 C 2.085930 12.237326 9.758465 70 C 2.642209 13.503451 4.082565 71 C 7.688512 10.324109 1.694874 72 C 7.954550 11.507092 12.270675 73 C 5.797082 16.171620 9.697375 74 C 12.086905 16.516786 10.993335 75 C 12.022576 17.048637 4.102616 76 C 5.851613 15.725836 3.323514 77 C 11.515467 11.910591 1.727467 78 C 16.746628 14.686712 4.129965 79 C 15.859899 15.669203 9.840889 80 C 12.242971 10.984455 12.333640 81 C 17.339168 10.422235 9.826337 82 C 14.483715 4.796276 11.000290 83 C 15.148782 4.791677 4.153233 84 C 17.091621 10.819885 3.499649 85 C 11.003571 7.802909 1.719634 86 C 10.746931 1.835272 4.064283 87 C 11.934570 2.123355 9.754584 88 C 9.609760 7.538314 12.302775 89 H 2.496162 7.468065 3.319830 90 H 2.538586 9.195267 3.832431 91 H 2.887554 7.897655 5.021707 92 H 6.331719 3.235617 2.787999 93 H 7.752080 2.559846 3.643754 94 H 7.903453 4.112112 2.758375 95 H 4.060567 8.825917 11.366723 96 H 2.677732 7.682636 11.244350 97 H 2.538887 9.341417 10.576605 98 H 7.547404 2.606767 9.377231 99 H 6.406793 3.470176 8.295065 100 H 5.824280 2.802488 9.861900 101 H 2.029130 12.325187 10.850597 102 H 1.946915 11.195434 9.451784 103 H 1.316930 12.866853 9.292990 104 H 1.635932 13.509736 4.519607 105 H 2.576183 13.467837 2.988156 106 H 3.192583 14.393115 4.401679 107 H 7.364959 9.478796 2.310142 108 H 8.698813 10.132526 1.314164 109 H 6.994433 10.469448 0.857749 110 H 8.316670 12.288604 11.595824 111 H 8.811322 11.003776 12.737289 112 H 7.312445 11.944904 13.044902 113 H 5.825898 17.056277 10.346381 114 H 4.793807 15.728338 9.702277 115 H 6.080473 16.439328 8.673430 116 H 11.649971 17.363842 11.537683 117 H 13.153949 16.699219 10.819343 118 H 11.956609 15.593049 11.566590 119 H 11.735123 17.295937 5.130243 120 H 11.679019 17.831327 3.415044 121 H 13.111666 16.933244 4.037726 122 H 4.786730 15.666949 3.577841 123 H 6.130742 14.869909 2.699582 124 H 6.051247 16.665313 2.792940 125 H 10.909187 11.140027 1.235255 126 H 12.004625 12.534189 0.968934 127 H 10.874398 12.526292 2.366554 128 H 16.736530 14.741765 3.034556 129 H 17.264167 13.780679 4.457746 130 H 17.243827 15.571769 4.545883 131 H 15.027936 16.307886 9.527484 132 H 16.796532 16.025496 9.393971 133 H 15.945323 15.662371 10.934910 134 H 11.361803 10.466916 12.730981 135 H 12.878279 11.335347 13.156023 136 H 12.806333 10.300270 11.691531 137 H 17.466724 11.510236 9.891306 138 H 17.437045 10.097136 8.784801 139 H 18.081895 9.915583 10.455868 140 H 14.204762 3.750918 10.821680 141 H 13.666092 5.313430 11.513485 142 H 15.396181 4.836686 11.608151 143 H 15.443192 4.878981 5.204584 144 H 16.038029 4.726978 3.513250 145 H 14.512151 3.909173 4.014455 146 H 17.572695 11.766037 3.773381 147 H 16.225008 11.016241 2.859973 148 H 17.814634 10.177976 2.980210 149 H 11.896121 7.937895 2.338386 150 H 10.675387 8.776337 1.335879 151 H 11.220195 7.127705 0.882330 152 H 9.681391 1.853599 4.310004 153 H 11.220392 0.963724 4.534651 154 H 10.890547 1.797327 2.977666 155 H 12.892556 2.530320 9.415366 156 H 11.774188 1.129550 9.316655 157 H 11.915272 2.054714 10.849631 158 H 9.616162 8.532906 12.765517 159 H 9.535972 6.768418 13.080968 160 H 8.758907 7.462891 11.617252 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000107 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.136867 Norm of Displacement of Cartesian Coordinates: 0.219369 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 50 -18979.0176780 -0.0002468 0.000906 0.038290 Step 50 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.246844E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.905677E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.382897E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.624037Ha -20.4416266Ha 1.47E-02 23.0m 1 Ef -18978.617491Ha -20.4350806Ha 1.15E-02 23.0m 2 Ef -18978.625347Ha -20.4429368Ha 2.50E-03 23.0m 3 Ef -18978.624626Ha -20.4422164Ha 1.20E-03 23.0m 4 Ef -18978.624522Ha -20.4421119Ha 8.31E-04 23.0m 5 Ef -18978.624481Ha -20.4420713Ha 5.62E-04 23.1m 6 Ef -18978.624478Ha -20.4420680Ha 9.12E-05 23.1m 7 Ef -18978.624499Ha -20.4420888Ha 3.79E-05 23.1m 8 Ef -18978.624503Ha -20.4420931Ha 1.89E-05 23.1m 9 Ef -18978.624505Ha -20.4420947Ha 1.07E-05 23.1m 10 Ef -18978.624506Ha -20.4420957Ha 6.10E-06 23.2m 11 Ef -18978.624507Ha -20.4420967Ha 2.50E-06 23.2m 12 Ef -18978.624507Ha -20.4420972Ha 1.11E-06 23.2m 13 Ef -18978.624507Ha -20.4420974Ha 6.69E-07 23.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17018Ha -4.631eV Energy of Lowest Unoccupied Molecular Orbital: -0.11533Ha -3.138eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.735163 18.577232 17.703499 -0.000542 0.000432 -0.001114 df S 13.202507 19.343918 21.482923 0.000215 0.000878 0.000580 df Au 16.919156 21.220143 8.854110 0.000077 0.000255 0.000244 df S 14.666020 22.451803 5.030277 0.000086 -0.000836 0.001111 df Au 17.981780 24.429254 13.325330 -0.000458 0.002056 -0.000342 df Au 22.047364 27.034586 15.635814 -0.000990 -0.001702 0.000105 df Au 13.277291 25.533652 10.949454 0.000922 -0.002381 -0.000527 df Au 14.593309 15.400376 13.242166 -0.001121 -0.000877 0.000210 df Au 10.230476 17.733663 15.404765 0.000909 0.001350 0.000388 df Au 16.095724 10.700721 10.994456 0.001124 0.001632 0.000193 df Au 23.217805 22.488652 13.430964 -0.002471 -0.002267 0.000435 df Au 26.882322 20.331188 16.482117 0.004316 0.002661 0.000737 df Au 21.906471 26.453399 10.304083 0.002248 0.002530 -0.000438 df Au 27.462910 20.580795 11.193519 -0.002697 0.000322 -0.000530 df Au 13.701084 20.917490 13.250238 0.003956 -0.001425 0.000367 df S 7.138485 14.900735 17.200659 0.000703 -0.001356 0.000220 df S 31.375725 18.857503 9.575429 -0.000357 -0.000185 -0.000139 df Au 24.127279 16.954720 13.389384 0.001478 -0.000286 -0.000724 df Au 20.081522 21.732998 17.787416 0.000168 0.000270 -0.000572 df S 22.009927 23.529574 21.549832 0.000019 -0.001026 -0.000825 df Au 22.040944 19.585896 8.956968 0.000302 0.000228 0.000943 df S 24.217705 20.873584 5.108327 -0.000687 -0.000404 -0.000187 df Au 24.316401 12.106041 15.650194 -0.000651 0.001625 -0.000067 df S 21.322120 29.202396 6.734469 -0.000038 0.000182 -0.000185 df S 21.256045 31.035780 17.670280 -0.000144 -0.000221 0.000152 df Au 19.809870 13.380702 13.384552 -0.001375 0.002206 0.000464 df S 28.082349 10.529032 17.706822 -0.000555 0.000797 0.000889 df Au 23.964779 12.561967 10.318645 0.001422 -0.003885 -0.000777 df S 26.775007 11.817122 6.823476 -0.000301 0.000625 -0.000635 df S 29.618924 18.971134 19.831187 -0.000695 -0.001158 -0.000309 df Au 16.005860 11.277919 16.284089 -0.000162 -0.003153 -0.000427 df S 13.453782 9.082820 19.342849 -0.000498 0.000010 0.000123 df S 12.705927 8.178862 9.289528 -0.000005 0.000618 -0.000426 df S 12.859189 29.756415 9.256357 0.001087 0.000274 0.000207 df Au 20.685717 16.406787 17.801091 0.000396 -0.000411 -0.001125 df S 21.175081 13.840811 21.598619 -0.001049 0.000222 0.001164 df Au 18.074687 15.978737 8.882248 0.000601 0.000464 0.000097 df S 18.138310 13.416482 5.065911 0.000629 0.000449 0.001145 df Au 13.580908 25.213594 16.257978 -0.003787 0.002120 0.000387 df Au 10.958888 17.765159 10.106516 -0.004033 0.001122 -0.000927 df S 8.967195 15.719949 6.571795 0.000279 -0.000523 0.000357 df S 13.111193 28.177866 19.667142 0.000331 -0.000089 0.000026 df Au 10.360264 12.041205 18.210558 0.000774 0.000457 -0.000547 df Au 10.857871 11.964976 7.941926 -0.000214 0.000013 0.000054 df Au 17.187098 29.580783 18.651280 0.000035 -0.000093 0.000126 df Au 17.086493 29.419760 7.996628 0.000022 -0.000380 0.000199 df Au 28.825764 14.775883 18.715880 0.000061 -0.000170 0.000078 df Au 29.049654 15.343586 8.229004 0.000172 -0.000184 0.000375 df Au 19.932947 9.846129 7.019649 -0.000879 -0.001615 -0.002024 df S 21.923287 6.309885 8.860498 0.000871 0.001307 0.001893 df Au 20.713895 6.585760 13.112566 -0.000758 -0.000461 -0.000210 df Au 20.638470 10.018054 19.364283 0.001485 -0.000479 0.000748 df S 19.919914 6.045691 17.444934 -0.000088 0.000268 -0.000902 df Au 26.330928 24.229869 7.136480 0.001078 -0.000238 -0.000664 df S 28.356617 27.784600 8.911007 -0.000539 0.000357 0.000203 df Au 28.639907 26.770759 13.224034 0.000032 -0.000037 -0.000022 df Au 25.657543 25.011836 19.454575 -0.000129 0.002063 0.001704 df S 29.482582 26.338905 17.566773 0.000014 -0.001234 -0.000734 df Au 10.665748 22.643305 6.968137 -0.000909 0.001886 -0.002226 df S 6.586659 22.628472 8.769845 0.000889 -0.000774 0.001208 df Au 7.209271 23.321756 13.110658 -0.000336 -0.000593 0.000262 df Au 10.124209 21.729781 19.325610 -0.001307 -0.001221 0.000835 df S 7.037593 24.334351 17.426606 0.000810 0.000881 -0.000485 df Au 18.918173 18.907022 13.332203 -0.000058 -0.000392 0.000233 df C 5.633832 15.491800 7.524007 0.000365 0.000197 -0.000230 df C 13.665372 6.569967 6.369355 -0.000044 0.000139 0.000482 df C 6.086448 16.051576 20.305924 0.000239 -0.000210 0.000011 df C 12.592492 6.175984 17.639315 -0.000079 0.000374 0.000005 df C 3.946947 23.114368 18.423520 0.000340 0.000168 0.000061 df C 4.995628 25.525400 7.705271 -0.000181 0.000010 -0.000072 df C 14.523339 19.513239 3.185616 -0.000172 -0.000358 -0.000297 df C 15.026319 21.751084 23.192725 -0.000214 -0.000115 -0.000301 df C 10.946794 30.558769 18.346032 -0.000011 0.000130 -0.000157 df C 22.843432 31.219628 20.755733 0.000227 -0.000175 -0.000164 df C 22.718641 32.214035 7.764140 -0.000157 -0.000176 -0.000036 df C 11.066126 29.717967 6.280245 -0.000058 -0.000053 0.000020 df C 21.765262 22.503097 3.267608 -0.000156 0.000236 -0.000102 df C 31.647391 27.753713 7.811537 -0.000164 0.000051 -0.000003 df C 29.972449 29.620750 18.598188 0.000339 0.000087 -0.000070 df C 23.137017 20.762723 23.319251 0.000068 -0.000407 0.000606 df C 32.775883 19.699225 18.566660 -0.000143 -0.000124 -0.000009 df C 27.376729 9.070545 20.780436 0.000234 -0.000214 -0.000242 df C 28.628784 9.053684 7.838534 0.000149 -0.000235 0.000226 df C 32.306180 20.446170 6.629946 -0.000039 -0.000020 -0.000168 df C 20.769832 14.734633 3.227970 -0.000113 -0.000050 0.000072 df C 20.308900 3.474105 7.672897 -0.000208 -0.000030 -0.000560 df C 22.553223 4.011980 18.426811 -0.000653 0.000289 -0.000383 df C 18.156055 14.236960 23.257683 0.000693 -0.000098 -0.000424 df H 4.710626 14.096927 6.297830 -0.000050 -0.000024 -0.000044 df H 4.791077 17.365970 7.249250 -0.000007 -0.000048 0.000051 df H 5.456278 14.926891 9.508081 -0.000047 -0.000028 0.000059 df H 11.955744 6.100178 5.293952 -0.000027 -0.000040 -0.000050 df H 14.638921 4.824142 6.914920 0.000091 -0.000010 0.000048 df H 14.928478 7.751210 5.230737 -0.000086 -0.000002 -0.000091 df H 7.680791 16.666671 21.472029 -0.000026 -0.000033 0.000000 df H 5.067829 14.506229 21.242289 -0.000010 0.000012 0.000033 df H 4.800633 17.645068 19.991347 0.000019 0.000038 -0.000072 df H 14.241810 4.920985 17.713254 -0.000001 -0.000030 -0.000004 df H 12.099341 6.567307 15.666652 0.000057 -0.000069 -0.000030 df H 10.984793 5.307482 18.621634 -0.000023 -0.000105 0.000071 df H 3.832994 23.278847 20.487187 0.000056 0.000127 0.000010 df H 3.694222 21.144743 17.842260 -0.000015 0.000091 0.000080 df H 2.491532 24.299041 17.540378 -0.000003 0.000139 -0.000014 df H 3.096088 25.538758 8.535126 -0.000018 -0.000084 -0.000010 df H 4.866293 25.452378 5.637446 -0.000018 -0.000105 -0.000052 df H 6.035969 27.209433 8.301013 -0.000004 -0.000014 -0.000032 df H 13.914115 17.913176 4.345859 0.000073 0.000035 0.000017 df H 16.428979 19.153136 2.455444 0.000059 -0.000086 0.000164 df H 13.206193 19.796178 1.610064 -0.000007 -0.000022 0.000029 df H 15.704699 23.232753 21.919455 0.000185 -0.000027 -0.000059 df H 16.649131 20.801742 24.068765 0.000074 -0.000010 0.000055 df H 13.813480 22.574478 24.658831 0.000099 0.000088 0.000049 df H 10.995908 32.222257 19.583509 -0.000066 -0.000067 0.000053 df H 9.052783 29.716733 18.346845 -0.000011 -0.000006 -0.000014 df H 11.485298 31.078825 16.415852 0.000014 -0.000001 0.000067 df H 22.015496 32.815486 21.790832 -0.000022 0.000041 -0.000003 df H 24.856162 31.575008 20.416527 -0.000021 0.000051 0.000011 df H 22.611263 29.471447 21.837535 -0.000189 0.000036 0.000068 df H 22.178749 32.668220 9.710019 0.000040 0.000015 0.000030 df H 22.062955 33.698149 6.473846 -0.000063 0.000042 0.000090 df H 24.777488 32.005579 7.635946 -0.000067 0.000042 -0.000072 df H 9.053850 29.609154 6.762436 -0.000074 -0.000093 0.000038 df H 11.591045 28.099853 5.100912 0.000008 0.000032 -0.000054 df H 11.444615 31.493337 5.276967 0.000078 0.000013 -0.000068 df H 20.598358 21.044861 2.368784 0.000101 0.000040 0.000114 df H 22.690810 23.652689 1.812036 -0.000060 0.000029 -0.000096 df H 20.575477 23.695240 4.469404 -0.000157 -0.000222 0.000151 df H 31.626794 27.858383 5.741624 -0.000092 0.000024 0.000015 df H 32.626507 26.042073 8.430364 -0.000021 0.000050 -0.000045 df H 32.585409 29.427049 8.597798 -0.000007 0.000072 -0.000049 df H 28.408976 30.830591 17.989119 -0.000031 -0.000057 0.000185 df H 31.750435 30.285903 17.764521 0.000006 -0.000093 0.000008 df H 30.117399 29.616753 20.666617 -0.000005 -0.000170 0.000041 df H 21.471017 19.789389 24.074530 0.000069 -0.000056 -0.000213 df H 24.335614 21.429942 24.872750 0.000111 -0.000064 -0.000247 df H 24.199471 19.465753 22.108833 0.000002 0.000073 -0.000011 df H 33.015766 21.755664 18.683676 0.000027 0.000011 0.000053 df H 32.959414 19.080709 16.599291 0.000003 0.000038 -0.000025 df H 34.181446 18.744179 19.755575 0.000026 0.000078 0.000043 df H 26.836536 7.099095 20.439983 -0.000062 0.000013 -0.000032 df H 25.842278 10.055750 21.758328 0.000066 0.000065 0.000083 df H 29.105875 9.132392 21.922351 -0.000136 0.000118 -0.000041 df H 29.184899 9.212545 9.825940 0.000019 0.000059 0.000008 df H 30.309115 8.934870 6.628651 0.000043 -0.000007 -0.000004 df H 27.425305 7.387205 7.571358 -0.000004 0.000012 0.000015 df H 33.229530 22.226263 7.149786 0.000029 -0.000036 0.000048 df H 30.665962 20.831806 5.428633 -0.000014 -0.000007 0.000096 df H 33.660118 19.227848 5.638009 0.000037 0.000031 0.000049 df H 22.460275 15.003666 4.389271 0.000049 -0.000003 -0.000005 df H 20.145621 16.566262 2.486157 0.000107 0.000109 0.000177 df H 21.175424 13.444337 1.656429 -0.000066 0.000093 -0.000124 df H 18.295454 3.507108 8.138714 0.000080 -0.000052 0.000135 df H 21.206390 1.825802 8.557207 0.000066 -0.000080 0.000140 df H 20.576098 3.406364 5.618646 0.000218 0.000028 0.000079 df H 24.366071 4.792804 17.808465 0.000013 -0.000005 0.000237 df H 22.261869 2.142059 17.578208 -0.000044 -0.000129 0.000065 df H 22.499778 3.862384 20.494681 0.000015 0.000023 0.000081 df H 18.163555 16.118405 24.127605 -0.000076 0.000022 0.000073 df H 18.024651 12.783980 24.730640 -0.000144 0.000096 -0.000020 df H 16.546665 14.085725 21.965054 -0.000108 0.000079 0.000024 df binding energy -20.8354093Ha -566.96057eV -13074.678kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6415423Ha Electrostatic = -0.4508863Ha Exchange-correlation = 7.3444088Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933119Ha ===================== Total DFT-D energy = -18979.0178193Ha Total Energy Binding E Time Iter Ef -18979.017819Ha -20.8354093Ha 23.3m 15 Df binding energy extrapolated to T=0K -20.8354093 Ha -566.96057 eV Evaluating last optimization step: Predicted energy change = -0.000107 Ha Actual energy change = -0.000141 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.326690 9.830648 9.368288 2 S 6.986466 10.236361 11.368273 3 Au 8.953232 11.229216 4.685393 4 S 7.760924 11.880983 2.661908 5 Au 9.515548 12.927404 7.051461 6 Au 11.666963 14.306087 8.274116 7 Au 7.026040 13.511827 5.794202 8 Au 7.722446 8.149528 7.007453 9 Au 5.413735 9.384250 8.151851 10 Au 8.517490 5.662578 5.818015 11 Au 12.286333 11.900482 7.107360 12 Au 14.225512 10.758801 8.721961 13 Au 11.592405 13.998536 5.452686 14 Au 14.532746 10.890888 5.923355 15 Au 7.250301 11.069059 7.011724 16 S 3.777524 7.885130 9.102197 17 S 16.603319 9.978961 5.067099 18 Au 12.767606 8.972051 7.085357 19 Au 10.626684 11.500607 9.412695 20 S 11.647152 12.451314 11.403680 21 Au 11.663565 10.364410 4.739823 22 S 12.815458 11.045825 2.703210 23 Au 12.867686 6.406241 8.281726 24 S 11.283180 15.453242 3.563727 25 S 11.248215 16.423427 9.350710 26 Au 10.482932 7.080762 7.082800 27 S 14.860539 5.571724 9.370047 28 Au 12.681615 6.647507 5.460392 29 S 14.168723 6.253352 3.610828 30 S 15.673660 10.039092 10.494212 31 Au 8.469937 5.968018 8.617169 32 S 7.119435 4.806421 10.235795 33 S 6.723687 4.328068 4.915806 34 S 6.804790 15.746416 4.898253 35 Au 10.946410 8.682098 9.419932 36 S 11.205370 7.324242 11.429497 37 Au 9.564713 8.455583 4.700283 38 S 9.598380 7.099697 2.680764 39 Au 7.186707 13.342460 8.603352 40 Au 5.799194 9.400917 5.348138 41 S 4.745235 8.318639 3.477644 42 S 6.938144 14.911085 10.407404 43 Au 5.482415 6.371931 9.636613 44 Au 5.745738 6.331593 4.202686 45 Au 9.095021 15.653476 9.869832 46 Au 9.041783 15.568267 4.231633 47 Au 15.253937 7.819061 9.904017 48 Au 15.372415 8.119476 4.354601 49 Au 10.548061 5.210347 3.714638 50 S 11.601304 3.339047 4.688774 51 Au 10.961321 3.485034 6.938871 52 Au 10.921408 5.301326 10.247137 53 S 10.541164 3.199242 9.231462 54 Au 13.933727 12.821895 3.776463 55 S 15.005675 14.702977 4.715502 56 Au 15.155586 14.166475 6.997858 57 Au 13.577387 13.235694 10.294918 58 S 15.601511 13.937948 9.295936 59 Au 5.644071 11.982321 3.687379 60 S 3.485510 11.974472 4.640802 61 Au 3.814982 12.341342 6.937861 62 Au 5.357501 11.498905 10.226672 63 S 3.724134 12.877184 9.221763 64 Au 10.011066 10.005165 7.055098 65 C 2.981296 8.197908 3.981533 66 C 7.231403 3.476677 3.370517 67 C 3.220809 8.494128 10.745432 68 C 6.663660 3.268190 9.334323 69 C 2.088634 12.231597 9.749307 70 C 2.643572 13.507460 4.077454 71 C 7.685420 10.325961 1.685755 72 C 7.951586 11.510178 12.273061 73 C 5.792794 16.171004 9.708302 74 C 12.088224 16.520716 10.983461 75 C 12.022187 17.046933 4.108606 76 C 5.855942 15.726071 3.323363 77 C 11.517680 11.908126 1.729144 78 C 16.747078 14.686633 4.133687 79 C 15.860737 15.674626 9.841737 80 C 12.243582 10.987160 12.340016 81 C 17.344250 10.424381 9.825053 82 C 14.487141 4.799926 10.996533 83 C 15.149700 4.791003 4.147973 84 C 17.095694 10.819647 3.508416 85 C 10.990922 7.797232 1.708168 86 C 10.747007 1.838417 4.060322 87 C 11.934652 2.123048 9.751048 88 C 9.607771 7.533875 12.307436 89 H 2.492756 7.459773 3.332668 90 H 2.535329 9.189676 3.836138 91 H 2.887338 7.898971 5.031460 92 H 6.326707 3.228075 2.801439 93 H 7.746584 2.552826 3.659218 94 H 7.899810 4.101763 2.767987 95 H 4.064500 8.819623 11.362508 96 H 2.681780 7.676366 11.240936 97 H 2.540386 9.337368 10.578965 98 H 7.536441 2.604073 9.373450 99 H 6.402695 3.475269 8.290435 100 H 5.812902 2.808599 9.854144 101 H 2.028333 12.318635 10.841352 102 H 1.954898 11.189316 9.441717 103 H 1.318462 12.858499 9.281968 104 H 1.638379 13.514529 4.516594 105 H 2.575131 13.468819 2.983208 106 H 3.194097 14.398612 4.392707 107 H 7.363033 9.479245 2.299730 108 H 8.693841 10.135403 1.299365 109 H 6.988416 10.475686 0.852009 110 H 8.310569 12.294243 11.599276 111 H 8.810341 11.007808 12.736642 112 H 7.309779 11.945899 13.048892 113 H 5.818784 17.051284 10.363147 114 H 4.790527 15.725418 9.708732 115 H 6.077758 16.446206 8.686895 116 H 11.650099 17.365207 11.531212 117 H 13.153314 16.708775 10.803961 118 H 11.965365 15.595618 11.555926 119 H 11.736488 17.287278 5.138321 120 H 11.675213 17.832292 3.425812 121 H 13.111682 16.936623 4.040768 122 H 4.791091 15.668489 3.578527 123 H 6.133717 14.869802 2.699286 124 H 6.056229 16.665556 2.792450 125 H 10.900182 11.136461 1.253507 126 H 12.007459 12.516464 0.958888 127 H 10.888074 12.538981 2.365107 128 H 16.736179 14.742022 3.038337 129 H 17.265204 13.780872 4.461156 130 H 17.243456 15.572124 4.549759 131 H 15.033383 16.314846 9.519432 132 H 16.801607 16.026610 9.400580 133 H 15.937441 15.672511 10.936303 134 H 11.361973 10.472094 12.739693 135 H 12.877853 11.340237 13.162093 136 H 12.805809 10.300833 11.699491 137 H 17.471191 11.512601 9.886975 138 H 17.441371 10.097076 8.783967 139 H 18.088042 9.918993 10.454200 140 H 14.201283 3.756679 10.816373 141 H 13.675145 5.321274 11.514011 142 H 15.402166 4.832654 11.600808 143 H 15.443983 4.875069 5.199664 144 H 16.038893 4.728130 3.507731 145 H 14.512846 3.909141 4.006590 146 H 17.584310 11.761632 3.783504 147 H 16.227728 11.023717 2.872709 148 H 17.812167 10.174939 2.983506 149 H 11.885465 7.939598 2.322702 150 H 10.660604 8.766488 1.315617 151 H 11.205552 7.114437 0.876545 152 H 9.681537 1.855881 4.306822 153 H 11.221938 0.966173 4.528279 154 H 10.888402 1.802570 2.973259 155 H 12.893969 2.536243 9.423834 156 H 11.780474 1.133529 9.301987 157 H 11.906370 2.043886 10.845318 158 H 9.611739 8.529493 12.767779 159 H 9.538235 6.764991 13.086891 160 H 8.756118 7.453845 11.623406 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000119 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.161095 Norm of Displacement of Cartesian Coordinates: 0.256023 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 51 -18979.0178193 -0.0001414 0.000762 0.043197 Step 51 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.141351E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.761554E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.431972E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.624261Ha -20.4418507Ha 1.47E-02 23.4m 1 Ef -18978.617865Ha -20.4354550Ha 1.15E-02 23.4m 2 Ef -18978.625717Ha -20.4433069Ha 2.50E-03 23.4m 3 Ef -18978.624999Ha -20.4425886Ha 1.20E-03 23.5m 4 Ef -18978.624894Ha -20.4424842Ha 8.25E-04 23.5m 5 Ef -18978.624854Ha -20.4424442Ha 5.55E-04 23.5m 6 Ef -18978.624852Ha -20.4424422Ha 9.14E-05 23.5m 7 Ef -18978.624873Ha -20.4424627Ha 3.85E-05 23.5m 8 Ef -18978.624878Ha -20.4424675Ha 1.95E-05 23.6m 9 Ef -18978.624879Ha -20.4424692Ha 1.10E-05 23.6m 10 Ef -18978.624880Ha -20.4424701Ha 6.37E-06 23.6m 11 Ef -18978.624881Ha -20.4424709Ha 2.57E-06 23.6m 12 Ef -18978.624881Ha -20.4424712Ha 1.21E-06 23.6m 13 Ef -18978.624881Ha -20.4424714Ha 7.26E-07 23.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17027Ha -4.633eV Energy of Lowest Unoccupied Molecular Orbital: -0.11529Ha -3.137eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.740676 18.588674 17.709131 -0.000109 0.000548 -0.000941 df S 13.205422 19.347671 21.484509 0.000194 0.000694 0.000299 df Au 16.920096 21.217527 8.850551 0.000390 0.000158 0.000113 df S 14.673363 22.450551 5.024203 0.000085 -0.001229 0.000964 df Au 17.986899 24.423943 13.327639 -0.000404 0.001853 -0.000237 df Au 22.055982 27.033993 15.633523 -0.000909 -0.001665 0.000175 df Au 13.281235 25.534117 10.951131 0.000916 -0.002397 -0.000460 df Au 14.599302 15.404601 13.245384 -0.000953 -0.000752 0.000046 df Au 10.229888 17.738179 15.403950 0.000902 0.001650 0.000356 df Au 16.093361 10.700531 11.003686 0.001084 0.001587 0.000050 df Au 23.226564 22.490172 13.434270 -0.002264 -0.002014 0.000223 df Au 26.891205 20.330106 16.485179 0.004441 0.002657 0.000531 df Au 21.915099 26.448927 10.302681 0.002481 0.002617 -0.000506 df Au 27.469482 20.577852 11.202063 -0.002702 0.000484 -0.000441 df Au 13.699457 20.921098 13.252801 0.003797 -0.001190 0.000571 df S 7.134485 14.902623 17.193008 0.000537 -0.001131 -0.000284 df S 31.383121 18.850845 9.591442 -0.000321 -0.000214 0.000023 df Au 24.123213 16.956377 13.395006 0.001300 -0.000466 -0.000718 df Au 20.081834 21.735612 17.794458 -0.000207 0.000058 -0.000452 df S 22.008533 23.535018 21.556967 0.000190 -0.001272 -0.000559 df Au 22.034258 19.591297 8.960885 -0.000218 0.000193 0.000960 df S 24.215381 20.873313 5.114521 -0.000688 -0.000280 -0.000135 df Au 24.318115 12.106965 15.648812 -0.000704 0.001622 -0.000037 df S 21.330297 29.195674 6.731890 0.000057 -0.000119 -0.000344 df S 21.247984 31.034476 17.656677 -0.000124 -0.000369 0.000053 df Au 19.810039 13.381083 13.389010 -0.001382 0.002305 0.000549 df S 28.091511 10.539833 17.697016 -0.000400 0.000735 0.000628 df Au 23.966415 12.566325 10.318736 0.001430 -0.003784 -0.000727 df S 26.776452 11.818852 6.823737 -0.000213 0.000388 -0.000498 df S 29.633268 18.978678 19.833313 -0.000735 -0.001164 -0.000304 df Au 16.012561 11.275278 16.296719 0.000086 -0.003498 0.000036 df S 13.452806 9.083833 19.348700 0.000000 0.000039 0.000189 df S 12.701359 8.174615 9.311124 -0.000052 0.000758 -0.000188 df S 12.866353 29.755393 9.254691 0.000925 0.000223 0.000359 df Au 20.673638 16.407129 17.804475 0.000060 -0.000333 -0.001291 df S 21.164753 13.839369 21.599605 -0.000814 0.000228 0.001007 df Au 18.085925 15.978909 8.883136 0.000949 0.000596 0.000100 df S 18.117499 13.419143 5.065824 0.000516 0.000488 0.001163 df Au 13.584427 25.217765 16.261956 -0.003866 0.002135 0.000596 df Au 10.957391 17.763034 10.106934 -0.004248 0.000963 -0.001076 df S 8.958390 15.707476 6.583228 0.000466 -0.000618 0.000403 df S 13.109031 28.173931 19.676900 0.000222 -0.000094 -0.000032 df Au 10.343773 12.031142 18.218917 0.000287 0.000203 -0.000203 df Au 10.851055 11.956650 7.958258 -0.000271 0.000001 0.000023 df Au 17.182519 29.577617 18.648786 -0.000023 -0.000112 -0.000015 df Au 17.093521 29.420462 7.990662 0.000088 -0.000164 0.000113 df Au 28.837833 14.784676 18.712962 0.000087 -0.000156 0.000127 df Au 29.056968 15.340770 8.234201 0.000255 -0.000093 0.000279 df Au 19.919440 9.850038 7.016028 -0.000930 -0.001631 -0.002059 df S 21.921313 6.315327 8.847448 0.000884 0.001130 0.001527 df Au 20.721496 6.588924 13.105060 -0.000783 -0.000367 -0.000211 df Au 20.637808 10.019259 19.357834 0.001244 -0.000229 0.000514 df S 19.927759 6.044135 17.439484 -0.000280 0.000451 -0.000676 df Au 26.330342 24.224085 7.148104 0.000789 -0.000325 -0.000536 df S 28.358187 27.778284 8.922602 -0.000498 0.000287 0.000178 df Au 28.640060 26.768082 13.236454 -0.000037 -0.000012 0.000090 df Au 25.659696 25.014351 19.465435 -0.000078 0.002087 0.001730 df S 29.484250 26.344934 17.578968 0.000091 -0.001214 -0.000868 df Au 10.671672 22.643290 6.958361 -0.000980 0.001786 -0.002272 df S 6.592283 22.636319 8.757870 0.000901 -0.000664 0.001247 df Au 7.222372 23.324934 13.097724 -0.000324 -0.000646 0.000298 df Au 10.130578 21.731347 19.320500 -0.001202 -0.001170 0.000750 df S 7.044917 24.331253 17.414580 0.000975 0.000874 -0.000522 df Au 18.919824 18.909257 13.335762 0.000052 -0.000479 0.000311 df C 5.627649 15.477687 7.547689 0.000265 0.000094 -0.000253 df C 13.654460 6.560258 6.390390 0.000027 0.000269 0.000192 df C 6.085839 16.047290 20.303112 0.000381 -0.000310 0.000154 df C 12.588641 6.179793 17.640232 -0.000139 0.000302 -0.000028 df C 3.954284 23.100253 18.400476 0.000256 0.000030 -0.000029 df C 5.001581 25.533515 7.693160 -0.000293 -0.000019 -0.000024 df C 14.526425 19.522623 3.166305 -0.000079 -0.000167 -0.000339 df C 15.022703 21.757852 23.200198 0.000040 -0.000172 0.000022 df C 10.939313 30.555477 18.366845 -0.000074 0.000135 -0.000046 df C 22.848211 31.230085 20.734823 0.000206 -0.000218 -0.000059 df C 22.722737 32.206384 7.771845 -0.000400 -0.000157 0.000172 df C 11.073289 29.717613 6.278399 0.000035 -0.000241 -0.000041 df C 21.769738 22.509348 3.270892 -0.000137 0.000163 -0.000381 df C 31.649414 27.754676 7.823277 0.000007 0.000076 -0.000016 df C 29.972946 29.631023 18.597427 0.000174 0.000029 0.000082 df C 23.123369 20.772911 23.337534 0.000233 -0.000305 0.000251 df C 32.787948 19.704752 18.560989 -0.000063 0.000016 0.000311 df C 27.383503 9.081869 20.771087 -0.000047 0.000011 -0.000106 df C 28.629464 9.049449 7.821532 0.000221 -0.000258 0.000083 df C 32.313800 20.444710 6.648918 -0.000075 -0.000009 0.000018 df C 20.742340 14.722398 3.206058 -0.000177 -0.000086 -0.000092 df C 20.306820 3.480182 7.661983 0.000008 -0.000010 -0.000094 df C 22.559218 4.003382 18.421403 -0.000273 -0.000287 -0.000305 df C 18.142055 14.222133 23.261033 0.000271 -0.000137 0.000008 df H 4.703394 14.074145 6.332402 -0.000033 -0.000047 -0.000022 df H 4.779509 17.348534 7.266276 -0.000042 -0.000025 0.000069 df H 5.458944 14.923465 9.535465 -0.000033 0.000007 0.000061 df H 11.942837 6.092570 5.317000 -0.000067 -0.000065 -0.000081 df H 14.624192 4.812872 6.938835 0.000134 -0.000051 0.000122 df H 14.919716 7.736782 5.249739 -0.000132 -0.000085 -0.000057 df H 7.681654 16.659877 21.468469 -0.000058 -0.000021 0.000019 df H 5.068823 14.499526 21.237299 -0.000011 -0.000009 0.000034 df H 4.799157 17.641644 19.995389 0.000004 0.000068 -0.000031 df H 14.233846 4.919278 17.713491 0.000003 -0.000092 -0.000045 df H 12.098260 6.576903 15.668259 0.000009 -0.000037 0.000057 df H 10.975914 5.315929 18.617820 -0.000025 -0.000013 -0.000008 df H 3.832725 23.264472 20.463861 0.000038 0.000155 0.000040 df H 3.712024 21.129775 17.818174 0.000035 0.000108 0.000109 df H 2.497750 24.280072 17.512533 -0.000027 0.000181 -0.000014 df H 3.104321 25.549147 8.527523 0.000057 -0.000069 -0.000031 df H 4.866830 25.456094 5.625737 -0.000011 -0.000118 -0.000071 df H 6.043338 27.219264 8.282156 -0.000015 0.000112 -0.000065 df H 13.919946 17.917623 4.321536 -0.000037 0.000088 0.000117 df H 16.428712 19.167314 2.424693 0.000028 -0.000003 0.000006 df H 13.204479 19.813991 1.596589 0.000092 0.000010 0.000077 df H 15.691476 23.246997 21.930299 0.000115 0.000084 -0.000069 df H 16.650838 20.812588 24.069574 0.000014 -0.000010 -0.000056 df H 13.807544 22.573227 24.668996 0.000051 0.000234 -0.000010 df H 10.983206 32.212217 19.613151 -0.000046 -0.000116 -0.000001 df H 9.047513 29.708525 18.360540 -0.000018 -0.000040 -0.000050 df H 11.479758 31.088062 16.440671 0.000089 0.000043 0.000134 df H 22.017712 32.820379 21.776883 0.000047 0.000129 0.000097 df H 24.856445 31.597695 20.382724 -0.000070 0.000039 -0.000046 df H 22.634810 29.479226 21.815592 -0.000158 0.000030 -0.000052 df H 22.185725 32.649903 9.720853 0.000109 -0.000059 0.000042 df H 22.063751 33.694679 6.487969 0.000003 0.000048 0.000011 df H 24.782145 32.003693 7.639649 -0.000016 0.000120 -0.000103 df H 9.061243 29.611461 6.762201 -0.000067 -0.000063 0.000081 df H 11.595632 28.099086 5.098500 -0.000023 0.000035 -0.000077 df H 11.452030 31.493617 5.275560 0.000052 0.000147 -0.000099 df H 20.575074 21.055167 2.402621 0.000088 -0.000005 0.000183 df H 22.701182 23.626113 1.794240 -0.000036 0.000032 0.000098 df H 20.607389 23.736921 4.464057 -0.000179 -0.000039 0.000181 df H 31.627459 27.862953 5.753525 -0.000135 0.000052 0.000008 df H 32.631230 26.043848 8.439601 -0.000064 0.000082 -0.000028 df H 32.583299 29.429000 8.612446 -0.000029 0.000098 -0.000037 df H 28.420742 30.843682 17.965897 0.000089 0.000018 0.000056 df H 31.760404 30.284444 17.774991 -0.000003 -0.000137 0.000025 df H 30.100425 29.642274 20.666711 0.000035 -0.000082 -0.000001 df H 21.452550 19.810044 24.096594 0.000073 -0.000002 -0.000010 df H 24.316840 21.443445 24.893611 -0.000147 -0.000016 -0.000099 df H 24.182758 19.466340 22.134974 -0.000110 0.000121 -0.000042 df H 33.027775 21.761520 18.670004 -0.000025 -0.000000 -0.000095 df H 32.967891 19.080062 16.594956 0.000050 -0.000009 -0.000107 df H 34.195626 18.751409 19.748470 -0.000017 -0.000007 -0.000063 df H 26.829863 7.114465 20.428678 0.000016 -0.000018 -0.000051 df H 25.859171 10.075912 21.755042 0.000134 0.000045 0.000071 df H 29.117260 9.127720 21.906969 -0.000097 0.000008 -0.000080 df H 29.188975 9.196345 9.808944 0.000007 0.000047 0.000039 df H 30.307329 8.936284 6.607774 0.000027 0.000010 -0.000016 df H 27.424340 7.385433 7.547364 -0.000011 0.000021 0.000022 df H 33.251750 22.216800 7.170692 0.000062 -0.000003 -0.000001 df H 30.671232 20.845849 5.455137 -0.000044 -0.000046 0.000019 df H 33.654275 19.221252 5.645239 -0.000011 0.000024 -0.000002 df H 22.434996 15.007668 4.360921 0.000136 0.000035 0.000034 df H 20.113668 16.543878 2.442959 0.000114 0.000082 0.000077 df H 21.147005 13.414853 1.648761 -0.000088 0.000069 -0.000054 df H 18.293741 3.510820 8.130204 -0.000017 -0.000001 -0.000063 df H 21.208878 1.829891 8.537802 0.000135 -0.000135 0.000047 df H 20.566142 3.418296 5.606148 0.000092 0.000116 -0.000004 df H 24.374052 4.794450 17.823249 -0.000057 0.000033 0.000300 df H 22.275848 2.143711 17.549589 -0.000015 0.000045 0.000039 df H 22.488543 3.831776 20.487098 -0.000049 0.000013 0.000114 df H 18.141033 16.105781 24.125474 -0.000042 0.000014 -0.000032 df H 18.021590 12.770024 24.735625 -0.000112 0.000072 -0.000096 df H 16.534137 14.058204 21.968237 -0.000094 0.000059 0.000013 df binding energy -20.8355517Ha -566.96445eV -13074.767kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6167901Ha Electrostatic = -0.4747744Ha Exchange-correlation = 7.3431708Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3930802Ha ===================== Total DFT-D energy = -18979.0179617Ha Total Energy Binding E Time Iter Ef -18979.017962Ha -20.8355517Ha 23.8m 15 Df binding energy extrapolated to T=0K -20.8355517 Ha -566.96445 eV Evaluating last optimization step: Predicted energy change = -0.000119 Ha Actual energy change = -0.000142 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.329607 9.836703 9.371269 2 S 6.988009 10.238346 11.369112 3 Au 8.953729 11.227832 4.683510 4 S 7.764809 11.880320 2.658693 5 Au 9.518257 12.924594 7.052683 6 Au 11.671523 14.305773 8.272904 7 Au 7.028127 13.512073 5.795089 8 Au 7.725618 8.151764 7.009155 9 Au 5.413424 9.386640 8.151419 10 Au 8.516240 5.662477 5.822900 11 Au 12.290968 11.901286 7.109110 12 Au 14.230213 10.758229 8.723581 13 Au 11.596971 13.996169 5.451944 14 Au 14.536224 10.889330 5.927877 15 Au 7.249441 11.070968 7.013080 16 S 3.775407 7.886129 9.098148 17 S 16.607233 9.975437 5.075572 18 Au 12.765455 8.972929 7.088332 19 Au 10.626849 11.501991 9.416422 20 S 11.646414 12.454195 11.407456 21 Au 11.660027 10.367268 4.741896 22 S 12.814228 11.045682 2.706488 23 Au 12.868592 6.406730 8.280995 24 S 11.287507 15.449685 3.562363 25 S 11.243949 16.422737 9.343511 26 Au 10.483021 7.080964 7.085159 27 S 14.865387 5.577440 9.364858 28 Au 12.682481 6.649813 5.460440 29 S 14.169488 6.254267 3.610966 30 S 15.681250 10.043084 10.495337 31 Au 8.473482 5.966620 8.623852 32 S 7.118918 4.806957 10.238891 33 S 6.721270 4.325820 4.927235 34 S 6.808581 15.745876 4.897372 35 Au 10.940018 8.682279 9.421723 36 S 11.199905 7.323479 11.430019 37 Au 9.570659 8.455674 4.700753 38 S 9.587368 7.101105 2.680719 39 Au 7.188569 13.344666 8.605457 40 Au 5.798401 9.399793 5.348359 41 S 4.740576 8.312038 3.483694 42 S 6.937000 14.909002 10.412567 43 Au 5.473689 6.366606 9.641035 44 Au 5.742131 6.327187 4.211329 45 Au 9.092597 15.651801 9.868512 46 Au 9.045502 15.568638 4.228476 47 Au 15.260324 7.823714 9.902473 48 Au 15.376285 8.117986 4.357352 49 Au 10.540914 5.212416 3.712722 50 S 11.600259 3.341927 4.681868 51 Au 10.965344 3.486708 6.934899 52 Au 10.921058 5.301964 10.243724 53 S 10.545316 3.198418 9.228578 54 Au 13.933417 12.818834 3.782614 55 S 15.006506 14.699635 4.721638 56 Au 15.155667 14.165059 7.004430 57 Au 13.578526 13.237024 10.300665 58 S 15.602393 13.941139 9.302389 59 Au 5.647205 11.982313 3.682206 60 S 3.488486 11.978624 4.634465 61 Au 3.821915 12.343024 6.931017 62 Au 5.360871 11.499733 10.223968 63 S 3.728010 12.875545 9.215399 64 Au 10.011940 10.006348 7.056981 65 C 2.978023 8.190439 3.994065 66 C 7.225629 3.471539 3.381649 67 C 3.220487 8.491860 10.743944 68 C 6.661622 3.270206 9.334809 69 C 2.092517 12.224128 9.737112 70 C 2.646723 13.511754 4.071045 71 C 7.687053 10.330927 1.675536 72 C 7.949672 11.513760 12.277016 73 C 5.788835 16.169262 9.719316 74 C 12.090753 16.526249 10.972396 75 C 12.024355 17.042885 4.112683 76 C 5.859732 15.725883 3.322386 77 C 11.520049 11.911434 1.730881 78 C 16.748149 14.687142 4.139900 79 C 15.861000 15.680062 9.841335 80 C 12.236360 10.992551 12.349691 81 C 17.350635 10.427306 9.822052 82 C 14.490726 4.805918 10.991586 83 C 15.150060 4.788762 4.138976 84 C 17.099727 10.818875 3.518456 85 C 10.976374 7.790758 1.696573 86 C 10.745906 1.841633 4.054547 87 C 11.937824 2.118498 9.748187 88 C 9.600362 7.526029 12.309209 89 H 2.488929 7.447717 3.350963 90 H 2.529207 9.180449 3.845148 91 H 2.888749 7.897158 5.045951 92 H 6.319877 3.224049 2.813635 93 H 7.738789 2.546862 3.671873 94 H 7.895174 4.094129 2.778042 95 H 4.064956 8.816027 11.360624 96 H 2.682306 7.672819 11.238295 97 H 2.539605 9.335556 10.581104 98 H 7.532227 2.603170 9.373575 99 H 6.402123 3.480347 8.291286 100 H 5.808204 2.813069 9.852126 101 H 2.028191 12.311028 10.829009 102 H 1.964319 11.181395 9.428972 103 H 1.321752 12.848461 9.267233 104 H 1.642736 13.520026 4.512571 105 H 2.575415 13.470785 2.977012 106 H 3.197997 14.403814 4.382728 107 H 7.366118 9.481598 2.286858 108 H 8.693700 10.142906 1.283092 109 H 6.987509 10.485112 0.844879 110 H 8.303571 12.301781 11.605014 111 H 8.811244 11.013547 12.737070 112 H 7.306637 11.945237 13.054271 113 H 5.812062 17.045971 10.378833 114 H 4.787738 15.721074 9.715979 115 H 6.074826 16.451094 8.700028 116 H 11.651271 17.367796 11.523830 117 H 13.153464 16.720780 10.786073 118 H 11.977825 15.599734 11.544314 119 H 11.740180 17.277584 5.144054 120 H 11.675634 17.830456 3.433285 121 H 13.114147 16.935625 4.042728 122 H 4.795003 15.669710 3.578403 123 H 6.136144 14.869396 2.698010 124 H 6.060153 16.665704 2.791706 125 H 10.887860 11.141914 1.271412 126 H 12.012948 12.502400 0.949471 127 H 10.904961 12.561038 2.362277 128 H 16.736530 14.744440 3.044634 129 H 17.267703 13.781811 4.466044 130 H 17.242339 15.573156 4.557510 131 H 15.039609 16.321773 9.507143 132 H 16.806882 16.025837 9.406120 133 H 15.928459 15.686016 10.936353 134 H 11.352200 10.483024 12.751368 135 H 12.867917 11.347382 13.173131 136 H 12.796964 10.301144 11.713324 137 H 17.477546 11.515701 9.879741 138 H 17.445857 10.096734 8.781672 139 H 18.095546 9.922818 10.450440 140 H 14.197752 3.764813 10.810391 141 H 13.684084 5.331943 11.512272 142 H 15.408191 4.830181 11.592669 143 H 15.446141 4.866496 5.190669 144 H 16.037948 4.728878 3.496683 145 H 14.512336 3.908203 3.993893 146 H 17.596068 11.756624 3.794567 147 H 16.230517 11.031148 2.886734 148 H 17.809075 10.171449 2.987332 149 H 11.872089 7.941716 2.307700 150 H 10.643695 8.754643 1.292758 151 H 11.190513 7.098834 0.872486 152 H 9.680631 1.857846 4.302319 153 H 11.223255 0.968337 4.518010 154 H 10.883134 1.808884 2.966646 155 H 12.898193 2.537114 9.431657 156 H 11.787871 1.134403 9.286842 157 H 11.900424 2.027688 10.841305 158 H 9.599821 8.522812 12.766651 159 H 9.536615 6.757606 13.089529 160 H 8.749488 7.439281 11.625090 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.722E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.122561 Norm of Displacement of Cartesian Coordinates: 0.173764 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 52 -18979.0179617 -0.0001424 0.000715 0.031725 Step 52 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.142418E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.715210E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.317253E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.624773Ha -20.4423626Ha 1.47E-02 23.8m 1 Ef -18978.618061Ha -20.4356513Ha 1.15E-02 23.8m 2 Ef -18978.625900Ha -20.4434896Ha 2.49E-03 23.9m 3 Ef -18978.625194Ha -20.4427842Ha 1.20E-03 23.9m 4 Ef -18978.625090Ha -20.4426802Ha 8.26E-04 23.9m 5 Ef -18978.625052Ha -20.4426419Ha 5.68E-04 23.9m 6 Ef -18978.625048Ha -20.4426384Ha 9.11E-05 23.9m 7 Ef -18978.625069Ha -20.4426590Ha 3.82E-05 24.0m 8 Ef -18978.625074Ha -20.4426636Ha 1.92E-05 24.0m 9 Ef -18978.625075Ha -20.4426653Ha 1.09E-05 24.0m 10 Ef -18978.625076Ha -20.4426661Ha 6.37E-06 24.0m 11 Ef -18978.625077Ha -20.4426670Ha 2.54E-06 24.0m 12 Ef -18978.625077Ha -20.4426674Ha 1.17E-06 24.1m 13 Ef -18978.625078Ha -20.4426676Ha 7.01E-07 24.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17034Ha -4.635eV Energy of Lowest Unoccupied Molecular Orbital: -0.11527Ha -3.137eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.743975 18.594286 17.713146 0.000112 0.000553 -0.000734 df S 13.208385 19.347112 21.484303 0.000328 0.000503 0.000051 df Au 16.919505 21.215603 8.849008 0.000499 0.000069 -0.000043 df S 14.679690 22.453362 5.022194 0.000128 -0.001410 0.000865 df Au 17.990150 24.419133 13.329870 -0.000343 0.001688 -0.000156 df Au 22.061481 27.032632 15.632050 -0.000842 -0.001722 0.000145 df Au 13.283128 25.534022 10.952756 0.000890 -0.002467 -0.000419 df Au 14.602540 15.407656 13.247435 -0.000839 -0.000642 -0.000072 df Au 10.229504 17.740919 15.405177 0.000923 0.001875 0.000341 df Au 16.090371 10.701732 11.007102 0.001101 0.001537 -0.000172 df Au 23.232496 22.490543 13.436704 -0.002125 -0.001816 0.000109 df Au 26.897123 20.328264 16.486444 0.004494 0.002649 0.000317 df Au 21.920115 26.445266 10.302984 0.002604 0.002604 -0.000491 df Au 27.473505 20.574602 11.207471 -0.002730 0.000576 -0.000333 df Au 13.697388 20.923266 13.254926 0.003655 -0.001054 0.000637 df S 7.132696 14.903597 17.191204 0.000493 -0.000974 -0.000583 df S 31.387881 18.844505 9.601873 -0.000303 -0.000277 0.000127 df Au 24.119302 16.957419 13.398528 0.001178 -0.000635 -0.000693 df Au 20.082444 21.737105 17.799286 -0.000357 -0.000034 -0.000309 df S 22.005659 23.540366 21.560749 0.000261 -0.001456 -0.000359 df Au 22.029744 19.595948 8.962645 -0.000450 0.000226 0.000910 df S 24.214276 20.874477 5.118685 -0.000696 -0.000177 -0.000071 df Au 24.317889 12.107903 15.646129 -0.000816 0.001700 -0.000128 df S 21.335246 29.190223 6.731351 0.000085 -0.000303 -0.000371 df S 21.243807 31.033317 17.648764 -0.000138 -0.000442 0.000016 df Au 19.809266 13.381103 13.391323 -0.001266 0.002373 0.000640 df S 28.097462 10.547519 17.688275 -0.000284 0.000598 0.000408 df Au 23.966239 12.570201 10.318869 0.001433 -0.003666 -0.000629 df S 26.774531 11.821251 6.823292 -0.000077 0.000196 -0.000325 df S 29.642676 18.985516 19.835853 -0.000744 -0.001079 -0.000206 df Au 16.015991 11.274430 16.305508 0.000210 -0.003699 0.000414 df S 13.454695 9.084990 19.355712 0.000342 0.000094 0.000247 df S 12.696115 8.173434 9.322049 -0.000163 0.000859 -0.000007 df S 12.870502 29.754209 9.252673 0.000829 0.000154 0.000405 df Au 20.664945 16.406338 17.806155 -0.000170 -0.000370 -0.001293 df S 21.156944 13.837454 21.596647 -0.000612 0.000292 0.000752 df Au 18.090235 15.978776 8.882845 0.001114 0.000611 0.000004 df S 18.103970 13.421163 5.065199 0.000360 0.000541 0.001212 df Au 13.587623 25.220230 16.264810 -0.003892 0.002162 0.000673 df Au 10.955500 17.762678 10.108543 -0.004354 0.000895 -0.001123 df S 8.951111 15.703340 6.590174 0.000599 -0.000624 0.000344 df S 13.109072 28.171295 19.683718 0.000184 -0.000058 -0.000021 df Au 10.330077 12.021281 18.231454 -0.000082 -0.000016 0.000060 df Au 10.847593 11.955820 7.968604 -0.000271 0.000011 0.000041 df Au 17.180837 29.575524 18.647969 -0.000040 -0.000118 -0.000091 df Au 17.097220 29.422920 7.984959 0.000078 -0.000030 -0.000006 df Au 28.844762 14.792518 18.708466 0.000109 -0.000100 0.000121 df Au 29.060756 15.338322 8.236597 0.000280 -0.000055 0.000210 df Au 19.909062 9.851925 7.013558 -0.000964 -0.001624 -0.002108 df S 21.917119 6.317096 8.838849 0.000901 0.000959 0.001169 df Au 20.728432 6.586250 13.102864 -0.000794 -0.000327 -0.000202 df Au 20.638752 10.016555 19.353678 0.001072 -0.000103 0.000376 df S 19.937529 6.037580 17.440239 -0.000426 0.000546 -0.000364 df Au 26.332107 24.220973 7.154706 0.000594 -0.000355 -0.000465 df S 28.363470 27.773515 8.928327 -0.000414 0.000222 0.000196 df Au 28.641540 26.765528 13.242627 -0.000125 0.000026 0.000168 df Au 25.659385 25.016715 19.470667 -0.000043 0.002166 0.001697 df S 29.484112 26.348136 17.585456 0.000139 -0.001192 -0.000933 df Au 10.676381 22.644323 6.953425 -0.001015 0.001762 -0.002261 df S 6.595917 22.639207 8.749964 0.000844 -0.000591 0.001212 df Au 7.230191 23.324549 13.089698 -0.000282 -0.000613 0.000236 df Au 10.133589 21.731474 19.319340 -0.001137 -0.001079 0.000733 df S 7.046431 24.325999 17.407936 0.001016 0.000820 -0.000533 df Au 18.920263 18.910494 13.338206 0.000103 -0.000521 0.000405 df C 5.622727 15.469007 7.565809 0.000107 -0.000010 -0.000192 df C 13.645574 6.558608 6.398727 0.000043 0.000184 -0.000026 df C 6.077734 16.050269 20.299467 0.000346 -0.000251 0.000243 df C 12.596845 6.178659 17.646159 -0.000125 0.000107 -0.000050 df C 3.954842 23.089989 18.386958 0.000084 -0.000039 -0.000072 df C 5.008308 25.538592 7.688116 -0.000237 -0.000048 0.000008 df C 14.533075 19.529853 3.159863 0.000044 0.000018 -0.000169 df C 15.019472 21.758535 23.206811 0.000213 -0.000110 0.000242 df C 10.934978 30.550376 18.377456 -0.000092 0.000054 0.000042 df C 22.850300 31.240900 20.722899 0.000091 -0.000136 0.000037 df C 22.730913 32.200235 7.771440 -0.000469 -0.000034 0.000261 df C 11.076754 29.718126 6.276886 0.000078 -0.000245 -0.000096 df C 21.773898 22.515324 3.273186 -0.000114 0.000042 -0.000354 df C 31.654512 27.754714 7.827969 0.000109 0.000093 -0.000037 df C 29.968677 29.637279 18.595026 0.000008 -0.000063 0.000144 df C 23.109965 20.779672 23.346472 0.000238 -0.000110 -0.000130 df C 32.796011 19.709718 18.557970 0.000009 0.000101 0.000383 df C 27.388206 9.090771 20.763540 -0.000241 0.000141 -0.000001 df C 28.624785 9.046060 7.805841 0.000220 -0.000182 -0.000008 df C 32.321585 20.443134 6.662807 -0.000087 0.000017 0.000119 df C 20.728755 14.717763 3.199326 -0.000180 -0.000072 -0.000160 df C 20.300341 3.483038 7.657177 0.000183 -0.000019 0.000272 df C 22.570141 3.993889 18.419307 0.000079 -0.000580 -0.000061 df C 18.129886 14.211469 23.257047 -0.000122 -0.000101 0.000269 df H 4.698256 14.059649 6.357710 0.000000 -0.000045 0.000009 df H 4.769767 17.337189 7.281040 -0.000042 -0.000000 0.000049 df H 5.462430 14.920663 9.555732 -0.000011 0.000025 0.000040 df H 11.932772 6.095696 5.325347 -0.000047 -0.000078 -0.000038 df H 14.610934 4.808431 6.945918 0.000118 -0.000030 0.000095 df H 14.914053 7.733565 5.260081 -0.000101 -0.000073 -0.000025 df H 7.671732 16.664624 21.466451 -0.000051 -0.000009 0.000028 df H 5.060749 14.501912 21.232647 -0.000015 -0.000019 0.000011 df H 4.789887 17.643278 19.989932 -0.000009 0.000063 0.000018 df H 14.243376 4.920116 17.721309 -0.000002 -0.000076 -0.000050 df H 12.108011 6.576525 15.673981 -0.000024 -0.000005 0.000075 df H 10.983134 5.314100 18.621072 -0.000016 0.000057 -0.000068 df H 3.828785 23.254971 20.450083 0.000036 0.000187 0.000060 df H 3.717871 21.119049 17.804471 0.000063 0.000116 0.000122 df H 2.498781 24.267524 17.495543 0.000001 0.000174 0.000007 df H 3.112157 25.556749 8.524894 0.000065 -0.000061 -0.000031 df H 4.870437 25.461477 5.620914 -0.000017 -0.000122 -0.000049 df H 6.053014 27.222898 8.275606 -0.000027 0.000098 -0.000086 df H 13.930575 17.921407 4.312715 -0.000092 0.000061 0.000136 df H 16.433589 19.178801 2.411498 -0.000003 0.000041 -0.000077 df H 13.207772 19.822279 1.593065 0.000117 0.000006 0.000065 df H 15.679894 23.254886 21.941122 0.000042 0.000096 -0.000066 df H 16.652172 20.816876 24.070834 -0.000010 -0.000005 -0.000110 df H 13.801229 22.563966 24.678354 0.000014 0.000260 -0.000094 df H 10.974869 32.205143 19.626497 -0.000037 -0.000104 -0.000021 df H 9.045027 29.699437 18.368290 -0.000001 -0.000058 -0.000079 df H 11.475322 31.088142 16.452570 0.000109 0.000076 0.000119 df H 22.015013 32.827665 21.766317 0.000088 0.000137 0.000099 df H 24.855633 31.617959 20.363953 -0.000060 -0.000016 -0.000063 df H 22.651332 29.489567 21.805439 -0.000072 0.000023 -0.000080 df H 22.196360 32.641891 9.721481 0.000141 -0.000110 0.000047 df H 22.071869 33.689375 6.488584 0.000024 0.000042 -0.000028 df H 24.790200 31.996198 7.637022 0.000033 0.000130 -0.000121 df H 9.064837 29.614234 6.761167 -0.000021 -0.000025 0.000063 df H 11.597348 28.099142 5.096875 -0.000023 0.000019 -0.000052 df H 11.455736 31.494409 5.274826 -0.000011 0.000153 -0.000057 df H 20.558158 21.065820 2.426203 -0.000011 -0.000034 0.000121 df H 22.708436 23.608141 1.780849 -0.000049 0.000065 0.000194 df H 20.632548 23.768646 4.459221 -0.000076 0.000099 0.000116 df H 31.631407 27.866682 5.758322 -0.000137 0.000076 -0.000022 df H 32.638580 26.044228 8.441353 -0.000079 0.000101 -0.000026 df H 32.585511 29.429327 8.619838 -0.000074 0.000105 -0.000030 df H 28.423065 30.849681 17.947307 0.000183 0.000035 -0.000048 df H 31.762404 30.285290 17.781832 0.000020 -0.000139 0.000049 df H 30.083200 29.658757 20.664854 0.000058 -0.000032 -0.000011 df H 21.434520 19.825320 24.107129 0.000033 0.000027 0.000111 df H 24.301091 21.449253 24.905132 -0.000251 0.000002 0.000059 df H 24.166079 19.465264 22.149227 -0.000127 0.000065 -0.000058 df H 33.036294 21.766598 18.662308 -0.000054 -0.000010 -0.000155 df H 32.972998 19.080805 16.593038 0.000058 -0.000038 -0.000107 df H 34.204804 18.757273 19.744772 -0.000038 -0.000057 -0.000099 df H 26.825761 7.125928 20.420805 0.000059 -0.000035 -0.000036 df H 25.869657 10.090664 21.750171 0.000125 0.000025 0.000036 df H 29.124823 9.126537 21.895927 -0.000006 -0.000092 -0.000066 df H 29.187841 9.181803 9.793006 -0.000003 0.000027 0.000039 df H 30.300299 8.936517 6.588604 -0.000001 0.000024 -0.000019 df H 27.417342 7.384804 7.525697 -0.000015 0.000022 0.000015 df H 33.269720 22.208877 7.187962 0.000047 0.000029 -0.000033 df H 30.678943 20.856974 5.473001 -0.000028 -0.000066 -0.000042 df H 33.653010 19.216145 5.651499 -0.000035 0.000010 -0.000039 df H 22.418051 15.015149 4.356167 0.000162 0.000028 0.000076 df H 20.096782 16.531607 2.420719 0.000078 0.000052 0.000006 df H 21.140648 13.399941 1.652686 -0.000056 0.000066 -0.000010 df H 18.288234 3.513136 8.129620 -0.000041 0.000040 -0.000199 df H 21.205788 1.831849 8.527006 0.000151 -0.000084 -0.000057 df H 20.551742 3.423132 5.599992 0.000007 0.000131 -0.000068 df H 24.384954 4.791581 17.830318 -0.000097 0.000051 0.000229 df H 22.290310 2.141144 17.532502 -0.000035 0.000135 -0.000010 df H 22.490742 3.807262 20.483186 -0.000157 -0.000036 0.000077 df H 18.121936 16.097146 24.116511 -0.000012 0.000012 -0.000101 df H 18.016595 12.760713 24.733594 -0.000066 0.000023 -0.000119 df H 16.524978 14.037188 21.962113 -0.000050 0.000048 -0.000027 df binding energy -20.8356519Ha -566.96718eV -13074.830kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6079255Ha Electrostatic = -0.4830710Ha Exchange-correlation = 7.3424066Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929843Ha ===================== Total DFT-D energy = -18979.0180620Ha Total Energy Binding E Time Iter Ef -18979.018062Ha -20.8356519Ha 24.2m 15 Df binding energy extrapolated to T=0K -20.8356519 Ha -566.96718 eV Evaluating last optimization step: Predicted energy change = -0.722E-04 Ha Actual energy change = -0.100E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.331353 9.839672 9.373393 2 S 6.989576 10.238051 11.369004 3 Au 8.953417 11.226813 4.682693 4 S 7.768157 11.881807 2.657631 5 Au 9.519978 12.922049 7.053863 6 Au 11.674433 14.305053 8.272124 7 Au 7.029128 13.512022 5.795949 8 Au 7.727331 8.153381 7.010241 9 Au 5.413220 9.388090 8.152069 10 Au 8.514658 5.663113 5.824707 11 Au 12.294107 11.901483 7.110397 12 Au 14.233344 10.757254 8.724250 13 Au 11.599625 13.994232 5.452104 14 Au 14.538353 10.887611 5.930738 15 Au 7.248346 11.072115 7.014205 16 S 3.774460 7.886644 9.097193 17 S 16.609751 9.972083 5.081092 18 Au 12.763385 8.973480 7.090196 19 Au 10.627172 11.502781 9.418976 20 S 11.644893 12.457025 11.409457 21 Au 11.657638 10.369729 4.742828 22 S 12.813643 11.046297 2.708691 23 Au 12.868472 6.407227 8.279575 24 S 11.290126 15.446801 3.562077 25 S 11.241738 16.422124 9.339324 26 Au 10.482612 7.080975 7.086383 27 S 14.868537 5.581507 9.360232 28 Au 12.682388 6.651864 5.460510 29 S 14.168472 6.255537 3.610731 30 S 15.686229 10.046702 10.496681 31 Au 8.475298 5.966171 8.628503 32 S 7.119918 4.807570 10.242602 33 S 6.718495 4.325195 4.933016 34 S 6.810777 15.745249 4.896303 35 Au 10.935418 8.681860 9.422611 36 S 11.195772 7.322465 11.428453 37 Au 9.572940 8.455604 4.700599 38 S 9.580208 7.102174 2.680388 39 Au 7.190260 13.345971 8.606967 40 Au 5.797401 9.399605 5.349211 41 S 4.736724 8.309850 3.487370 42 S 6.937022 14.907607 10.416175 43 Au 5.466441 6.361388 9.647670 44 Au 5.740299 6.326747 4.216803 45 Au 9.091707 15.650693 9.868080 46 Au 9.047459 15.569938 4.225458 47 Au 15.263991 7.827864 9.900094 48 Au 15.378290 8.116690 4.358619 49 Au 10.535422 5.213414 3.711415 50 S 11.598040 3.342863 4.677318 51 Au 10.969014 3.485294 6.933737 52 Au 10.921557 5.300533 10.241525 53 S 10.550486 3.194950 9.228977 54 Au 13.934351 12.817187 3.786107 55 S 15.009302 14.697111 4.724667 56 Au 15.156450 14.163707 7.007697 57 Au 13.578362 13.238275 10.303433 58 S 15.602320 13.942833 9.305823 59 Au 5.649697 11.982860 3.679594 60 S 3.490409 11.980153 4.630282 61 Au 3.826052 12.342820 6.926770 62 Au 5.362464 11.499801 10.223355 63 S 3.728811 12.872764 9.211883 64 Au 10.012172 10.007003 7.058274 65 C 2.975419 8.185846 4.003654 66 C 7.220927 3.470666 3.386061 67 C 3.216199 8.493437 10.742015 68 C 6.665963 3.269605 9.337945 69 C 2.092812 12.218696 9.729959 70 C 2.650282 13.514441 4.068376 71 C 7.690572 10.334753 1.672128 72 C 7.947962 11.514121 12.280515 73 C 5.786541 16.166563 9.724931 74 C 12.091858 16.531972 10.966086 75 C 12.028681 17.039631 4.112469 76 C 5.861566 15.726155 3.321585 77 C 11.522251 11.914596 1.732095 78 C 16.750847 14.687162 4.142383 79 C 15.858741 15.683373 9.840064 80 C 12.229267 10.996129 12.354421 81 C 17.354902 10.429934 9.820455 82 C 14.493214 4.810629 10.987592 83 C 15.147584 4.786969 4.130673 84 C 17.103846 10.818040 3.525805 85 C 10.969185 7.788305 1.693010 86 C 10.742478 1.843144 4.052004 87 C 11.943604 2.113475 9.747078 88 C 9.593922 7.520385 12.307099 89 H 2.486210 7.440046 3.364355 90 H 2.524052 9.174445 3.852961 91 H 2.890593 7.895675 5.056676 92 H 6.314551 3.225703 2.818052 93 H 7.731773 2.544512 3.675622 94 H 7.892177 4.092427 2.783515 95 H 4.059706 8.818539 11.359557 96 H 2.678033 7.674081 11.235833 97 H 2.534699 9.336421 10.578216 98 H 7.537270 2.603613 9.377713 99 H 6.407284 3.480147 8.294314 100 H 5.812024 2.812101 9.853847 101 H 2.026106 12.306001 10.821718 102 H 1.967413 11.175720 9.421720 103 H 1.322298 12.841821 9.258243 104 H 1.646883 13.524049 4.511179 105 H 2.577324 13.473634 2.974459 106 H 3.203117 14.405737 4.379262 107 H 7.371743 9.483600 2.282190 108 H 8.696281 10.148984 1.276110 109 H 6.989252 10.489498 0.843014 110 H 8.297442 12.305955 11.610742 111 H 8.811950 11.015816 12.737737 112 H 7.303296 11.940337 13.059222 113 H 5.807650 17.042228 10.385895 114 H 4.786422 15.716265 9.720081 115 H 6.072479 16.451136 8.706325 116 H 11.649843 17.371652 11.518239 117 H 13.153035 16.731503 10.776140 118 H 11.986568 15.605207 11.538941 119 H 11.745808 17.273345 5.144386 120 H 11.679930 17.827649 3.433611 121 H 13.118409 16.931659 4.041338 122 H 4.796905 15.671177 3.577856 123 H 6.137052 14.869426 2.697150 124 H 6.062115 16.666123 2.791318 125 H 10.878908 11.147552 1.283891 126 H 12.016787 12.492890 0.942385 127 H 10.918274 12.577826 2.359718 128 H 16.738620 14.746413 3.047173 129 H 17.271593 13.782012 4.466972 130 H 17.243510 15.573329 4.561422 131 H 15.040838 16.324948 9.497306 132 H 16.807940 16.026285 9.409740 133 H 15.919344 15.694738 10.935370 134 H 11.342659 10.491108 12.756943 135 H 12.859584 11.350456 13.179228 136 H 12.788138 10.300574 11.720866 137 H 17.482054 11.518387 9.875668 138 H 17.448559 10.097127 8.780657 139 H 18.100403 9.925921 10.448483 140 H 14.195581 3.770879 10.806225 141 H 13.689633 5.339750 11.509695 142 H 15.412193 4.829555 11.586825 143 H 15.445540 4.858801 5.182236 144 H 16.034228 4.729001 3.486539 145 H 14.508633 3.907870 3.982427 146 H 17.605578 11.752432 3.803706 147 H 16.234597 11.037035 2.896187 148 H 17.808406 10.168746 2.990644 149 H 11.863122 7.945675 2.305185 150 H 10.634759 8.748149 1.280989 151 H 11.187149 7.090943 0.874564 152 H 9.677717 1.859071 4.302010 153 H 11.221620 0.969373 4.512297 154 H 10.875514 1.811444 2.963388 155 H 12.903962 2.535595 9.435398 156 H 11.795524 1.133045 9.277800 157 H 11.901588 2.014716 10.839235 158 H 9.589715 8.518243 12.761908 159 H 9.533971 6.752679 13.088454 160 H 8.744642 7.428160 11.621850 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.921E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.153061 Norm of Displacement of Cartesian Coordinates: 0.209315 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 53 -18979.0180620 -0.0001002 0.000731 0.030102 Step 53 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.100237E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.730757E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.301021E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.624796Ha -20.4423860Ha 1.47E-02 24.2m 1 Ef -18978.618229Ha -20.4358190Ha 1.15E-02 24.3m 2 Ef -18978.626056Ha -20.4436463Ha 2.49E-03 24.3m 3 Ef -18978.625358Ha -20.4429484Ha 1.20E-03 24.3m 4 Ef -18978.625254Ha -20.4428442Ha 8.20E-04 24.3m 5 Ef -18978.625217Ha -20.4428068Ha 5.65E-04 24.3m 6 Ef -18978.625214Ha -20.4428039Ha 9.12E-05 24.4m 7 Ef -18978.625235Ha -20.4428246Ha 3.82E-05 24.4m 8 Ef -18978.625239Ha -20.4428291Ha 1.92E-05 24.4m 9 Ef -18978.625241Ha -20.4428307Ha 1.08E-05 24.4m 10 Ef -18978.625242Ha -20.4428316Ha 6.37E-06 24.4m 11 Ef -18978.625243Ha -20.4428325Ha 2.55E-06 24.5m 12 Ef -18978.625243Ha -20.4428329Ha 1.17E-06 24.5m 13 Ef -18978.625243Ha -20.4428331Ha 7.00E-07 24.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17042Ha -4.637eV Energy of Lowest Unoccupied Molecular Orbital: -0.11524Ha -3.136eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.745595 18.597518 17.716974 0.000165 0.000480 -0.000416 df S 13.210286 19.342083 21.481626 0.000629 0.000260 -0.000246 df Au 16.916506 21.213555 8.848314 0.000422 -0.000018 -0.000278 df S 14.686565 22.460972 5.022835 0.000240 -0.001451 0.000807 df Au 17.993151 24.412367 13.333101 -0.000255 0.001477 -0.000059 df Au 22.066505 27.029798 15.631013 -0.000756 -0.001889 0.000015 df Au 13.284107 25.533829 10.955134 0.000835 -0.002613 -0.000382 df Au 14.604732 15.411215 13.248382 -0.000727 -0.000500 -0.000199 df Au 10.228971 17.742799 15.407665 0.000980 0.002105 0.000335 df Au 16.085228 10.704944 11.006163 0.001174 0.001481 -0.000490 df Au 23.238701 22.490060 13.439675 -0.001998 -0.001577 0.000056 df Au 26.902760 20.324407 16.487377 0.004505 0.002622 0.000060 df Au 21.924081 26.440944 10.305273 0.002670 0.002515 -0.000400 df Au 27.477055 20.569447 11.212294 -0.002785 0.000638 -0.000197 df Au 13.693682 20.925215 13.257060 0.003471 -0.000954 0.000608 df S 7.132122 14.903251 17.192133 0.000536 -0.000831 -0.000730 df S 31.392280 18.835311 9.611418 -0.000299 -0.000371 0.000185 df Au 24.113506 16.958443 13.401674 0.001037 -0.000860 -0.000643 df Au 20.084137 21.737865 17.803983 -0.000334 -0.000036 -0.000097 df S 22.002226 23.546680 21.562579 0.000252 -0.001619 -0.000200 df Au 22.025884 19.601955 8.963038 -0.000488 0.000333 0.000757 df S 24.216508 20.875586 5.123065 -0.000709 -0.000041 -0.000012 df Au 24.315344 12.109365 15.641117 -0.001021 0.001883 -0.000327 df S 21.339437 29.184098 6.733081 0.000051 -0.000419 -0.000285 df S 21.240899 31.031485 17.642914 -0.000186 -0.000479 0.000051 df Au 19.807020 13.380790 13.391951 -0.001021 0.002426 0.000744 df S 28.102598 10.556363 17.677086 -0.000172 0.000342 0.000176 df Au 23.964072 12.576166 10.317872 0.001458 -0.003506 -0.000500 df S 26.767164 11.826619 6.819825 0.000115 0.000002 -0.000075 df S 29.651358 18.994654 19.840839 -0.000736 -0.000891 0.000008 df Au 16.017361 11.274270 16.312854 0.000254 -0.003842 0.000830 df S 13.458513 9.085593 19.363697 0.000613 0.000180 0.000260 df S 12.687680 8.174807 9.327439 -0.000352 0.000916 0.000176 df S 12.874133 29.753065 9.250154 0.000781 0.000063 0.000358 df Au 20.655853 16.404137 17.807058 -0.000359 -0.000527 -0.001143 df S 21.150665 13.834529 21.589147 -0.000389 0.000419 0.000336 df Au 18.090790 15.978512 8.880840 0.001181 0.000506 -0.000212 df S 18.093812 13.423757 5.063118 0.000113 0.000609 0.001305 df Au 13.591912 25.222298 16.267746 -0.003869 0.002204 0.000661 df Au 10.952526 17.764047 10.110891 -0.004406 0.000876 -0.001104 df S 8.942242 15.705515 6.594851 0.000715 -0.000550 0.000175 df S 13.110698 28.168214 19.691169 0.000193 0.000015 0.000050 df Au 10.315429 12.008699 18.248157 -0.000422 -0.000247 0.000307 df Au 10.845177 11.961531 7.976851 -0.000220 0.000041 0.000107 df Au 17.180581 29.573408 18.648844 -0.000026 -0.000105 -0.000136 df Au 17.100037 29.427683 7.978873 0.000016 0.000073 -0.000165 df Au 28.849549 14.803193 18.701154 0.000123 0.000009 0.000069 df Au 29.062028 15.335643 8.236393 0.000260 -0.000065 0.000152 df Au 19.898916 9.853339 7.011427 -0.000971 -0.001603 -0.002177 df S 21.909772 6.316993 8.832166 0.000936 0.000763 0.000751 df Au 20.737371 6.579269 13.104988 -0.000796 -0.000315 -0.000194 df Au 20.641812 10.009804 19.350163 0.000941 -0.000061 0.000276 df S 19.951927 6.025210 17.446466 -0.000563 0.000587 0.000100 df Au 26.337752 24.218487 7.159359 0.000464 -0.000355 -0.000398 df S 28.373738 27.768705 8.930460 -0.000292 0.000149 0.000232 df Au 28.645475 26.763437 13.245154 -0.000236 0.000075 0.000210 df Au 25.658368 25.019750 19.472813 0.000003 0.002295 0.001640 df S 29.483183 26.351793 17.588974 0.000178 -0.001162 -0.000966 df Au 10.681112 22.647703 6.951211 -0.001026 0.001787 -0.002198 df S 6.598246 22.639956 8.742579 0.000713 -0.000552 0.001097 df Au 7.235239 23.322641 13.082853 -0.000207 -0.000499 0.000090 df Au 10.133303 21.730353 19.320006 -0.001100 -0.000943 0.000751 df S 7.042591 24.318242 17.403437 0.000952 0.000725 -0.000509 df Au 18.919602 18.911541 13.340391 0.000122 -0.000531 0.000548 df C 5.616909 15.463398 7.584691 -0.000120 -0.000124 -0.000037 df C 13.633911 6.562931 6.399337 0.000033 -0.000042 -0.000248 df C 6.059703 16.058596 20.291946 0.000139 -0.000047 0.000291 df C 12.616287 6.171355 17.657694 -0.000046 -0.000203 -0.000072 df C 3.949253 23.079089 18.375441 -0.000165 -0.000065 -0.000076 df C 5.016549 25.543640 7.686722 -0.000053 -0.000091 0.000046 df C 14.541813 19.538378 3.161177 0.000184 0.000233 0.000181 df C 15.013643 21.752188 23.215509 0.000342 0.000046 0.000403 df C 10.931592 30.542349 18.385283 -0.000073 -0.000101 0.000111 df C 22.850305 31.254957 20.714295 -0.000099 0.000052 0.000128 df C 22.745860 32.193189 7.764383 -0.000392 0.000194 0.000256 df C 11.078382 29.720000 6.275939 0.000091 -0.000133 -0.000136 df C 21.780470 22.517598 3.274529 -0.000078 -0.000017 -0.000079 df C 31.664033 27.752582 7.828219 0.000152 0.000100 -0.000060 df C 29.957944 29.644023 18.591314 -0.000150 -0.000210 0.000134 df C 23.096896 20.785282 23.349325 0.000132 0.000195 -0.000567 df C 32.803591 19.717301 18.557632 0.000084 0.000146 0.000261 df C 27.394540 9.101773 20.754839 -0.000360 0.000204 0.000120 df C 28.610886 9.042960 7.783647 0.000134 0.000008 -0.000073 df C 32.334473 20.440589 6.678537 -0.000062 0.000059 0.000153 df C 20.724862 14.718388 3.203061 -0.000108 -0.000011 -0.000171 df C 20.286449 3.485036 7.658157 0.000345 -0.000017 0.000578 df C 22.589301 3.982762 18.419560 0.000435 -0.000685 0.000285 df C 18.118810 14.201612 23.247495 -0.000565 -0.000003 0.000433 df H 4.692410 14.048548 6.383411 0.000043 -0.000025 0.000041 df H 4.758081 17.328540 7.297899 -0.000018 0.000016 -0.000004 df H 5.467352 14.919367 9.576355 0.000021 0.000034 -0.000001 df H 11.920112 6.109490 5.323934 0.000010 -0.000084 0.000052 df H 14.591829 4.807538 6.942242 0.000064 0.000031 0.000012 df H 14.908335 7.737195 5.266465 -0.000026 -0.000004 0.000014 df H 7.647994 16.680007 21.463129 -0.000012 0.000002 0.000026 df H 5.042277 14.510583 21.225047 -0.000019 -0.000020 -0.000030 df H 4.769272 17.647125 19.971966 -0.000014 0.000018 0.000067 df H 14.268610 4.921015 17.738728 -0.000007 -0.000018 -0.000026 df H 12.129148 6.564656 15.684084 -0.000042 0.000031 0.000053 df H 11.004196 5.302377 18.631096 -0.000009 0.000109 -0.000112 df H 3.819084 23.244588 20.438273 0.000045 0.000224 0.000068 df H 3.715744 21.108077 17.792221 0.000080 0.000113 0.000129 df H 2.494811 24.255561 17.480651 0.000064 0.000129 0.000037 df H 3.120983 25.565196 8.525103 0.000026 -0.000056 -0.000017 df H 4.876325 25.470560 5.619622 -0.000036 -0.000118 -0.000001 df H 6.066176 27.223792 8.276237 -0.000037 -0.000008 -0.000102 df H 13.945987 17.926840 4.313461 -0.000103 -0.000018 0.000087 df H 16.440765 19.191780 2.406617 -0.000038 0.000055 -0.000117 df H 13.212258 19.826786 1.596819 0.000083 -0.000031 0.000008 df H 15.664352 23.259066 21.957640 -0.000033 0.000039 -0.000053 df H 16.651770 20.813956 24.072502 -0.000015 0.000010 -0.000125 df H 13.791462 22.541475 24.692132 -0.000017 0.000206 -0.000191 df H 10.967342 32.197581 19.634090 -0.000039 -0.000049 -0.000012 df H 9.043655 29.687132 18.375433 0.000029 -0.000064 -0.000111 df H 11.470256 31.081922 16.460203 0.000092 0.000106 0.000052 df H 22.005487 32.837631 21.755555 0.000105 0.000095 0.000020 df H 24.852873 31.643930 20.351614 -0.000001 -0.000111 -0.000052 df H 22.667334 29.504175 21.800548 0.000060 0.000008 -0.000057 df H 22.214587 32.640182 9.714077 0.000150 -0.000147 0.000046 df H 22.089149 33.680613 6.478507 0.000008 0.000016 -0.000030 df H 24.804306 31.981359 7.628165 0.000075 0.000087 -0.000131 df H 9.066564 29.619321 6.760481 0.000042 0.000016 0.000003 df H 11.596506 28.100192 5.096013 -0.000005 -0.000007 0.000004 df H 11.458287 31.496116 5.274738 -0.000099 0.000079 0.000037 df H 20.542776 21.071832 2.452963 -0.000126 -0.000035 0.000018 df H 22.715587 23.582423 1.762372 -0.000108 0.000091 0.000192 df H 20.661255 23.798748 4.450663 0.000093 0.000104 -0.000041 df H 31.639589 27.868907 5.758683 -0.000120 0.000103 -0.000063 df H 32.649799 26.041767 8.437747 -0.000070 0.000116 -0.000030 df H 32.593459 29.426618 8.622922 -0.000129 0.000095 -0.000029 df H 28.416593 30.853057 17.927410 0.000245 0.000025 -0.000133 df H 31.757435 30.291134 17.789751 0.000075 -0.000104 0.000090 df H 30.057627 29.673796 20.661722 0.000054 -0.000007 -0.000003 df H 21.416941 19.838906 24.111168 -0.000042 0.000039 0.000183 df H 24.288515 21.450613 24.910008 -0.000251 -0.000007 0.000222 df H 24.148466 19.463450 22.155499 -0.000082 -0.000063 -0.000064 df H 33.044445 21.774217 18.658892 -0.000061 -0.000017 -0.000150 df H 32.977643 19.084720 16.593876 0.000040 -0.000061 -0.000047 df H 34.213296 18.765960 19.744313 -0.000043 -0.000076 -0.000085 df H 26.823133 7.139364 20.413283 0.000067 -0.000035 -0.000004 df H 25.881337 10.107489 21.743655 0.000067 0.000005 -0.000017 df H 29.134316 9.128896 21.883251 0.000113 -0.000190 -0.000026 df H 29.178390 9.164117 9.770390 -0.000012 -0.000007 0.000017 df H 30.283721 8.935926 6.562583 -0.000038 0.000028 -0.000014 df H 27.399340 7.386054 7.496022 -0.000008 0.000014 -0.000007 df H 33.294888 22.197438 7.211130 -0.000008 0.000063 -0.000042 df H 30.693882 20.872177 5.491781 0.000008 -0.000077 -0.000095 df H 33.656049 19.209340 5.659623 -0.000038 -0.000008 -0.000064 df H 22.403960 15.030862 4.370205 0.000123 0.000016 0.000132 df H 20.089318 16.523186 2.406455 0.000022 0.000018 -0.000042 df H 21.154794 13.391313 1.669278 0.000025 0.000056 0.000023 df H 18.276402 3.516979 8.138790 -0.000018 0.000071 -0.000291 df H 21.194732 1.833442 8.523069 0.000135 0.000035 -0.000165 df H 20.527124 3.423508 5.599472 -0.000048 0.000096 -0.000121 df H 24.402373 4.787867 17.835475 -0.000124 0.000055 0.000093 df H 22.312939 2.136182 17.519137 -0.000079 0.000176 -0.000082 df H 22.504908 3.781272 20.481474 -0.000299 -0.000126 -0.000020 df H 18.103574 16.090167 24.100125 0.000022 0.000014 -0.000144 df H 18.012823 12.754066 24.727947 -0.000011 -0.000036 -0.000108 df H 16.517715 14.014900 21.950016 0.000026 0.000030 -0.000079 df binding energy -20.8357867Ha -566.97085eV -13074.915kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6082331Ha Electrostatic = -0.4823732Ha Exchange-correlation = 7.3418509Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929536Ha ===================== Total DFT-D energy = -18979.0181968Ha Total Energy Binding E Time Iter Ef -18979.018197Ha -20.8357867Ha 24.6m 15 Df binding energy extrapolated to T=0K -20.8357867 Ha -566.97085 eV Evaluating last optimization step: Predicted energy change = -0.921E-04 Ha Actual energy change = -0.135E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.332210 9.841383 9.375419 2 S 6.990582 10.235390 11.367587 3 Au 8.951830 11.225730 4.682326 4 S 7.771795 11.885834 2.657970 5 Au 9.521565 12.918468 7.055573 6 Au 11.677092 14.303553 8.271576 7 Au 7.029647 13.511921 5.797207 8 Au 7.728491 8.155264 7.010742 9 Au 5.412938 9.389085 8.153385 10 Au 8.511936 5.664812 5.824211 11 Au 12.297391 11.901227 7.111969 12 Au 14.236328 10.755213 8.724744 13 Au 11.601724 13.991945 5.453315 14 Au 14.540232 10.884883 5.933290 15 Au 7.246384 11.073147 7.015334 16 S 3.774157 7.886461 9.097685 17 S 16.612079 9.967217 5.086143 18 Au 12.760318 8.974022 7.091860 19 Au 10.628068 11.503183 9.421462 20 S 11.643077 12.460366 11.410426 21 Au 11.655596 10.372908 4.743036 22 S 12.814824 11.046884 2.711009 23 Au 12.867126 6.408000 8.276923 24 S 11.292344 15.443560 3.562993 25 S 11.240200 16.421155 9.336228 26 Au 10.481424 7.080809 7.086715 27 S 14.871254 5.586187 9.354311 28 Au 12.681241 6.655020 5.459983 29 S 14.164573 6.258377 3.608896 30 S 15.690823 10.051538 10.499320 31 Au 8.476023 5.966087 8.632390 32 S 7.121938 4.807889 10.246827 33 S 6.714031 4.325921 4.935868 34 S 6.812698 15.744644 4.894971 35 Au 10.930607 8.680695 9.423089 36 S 11.192450 7.320917 11.424484 37 Au 9.573234 8.455464 4.699538 38 S 9.574833 7.103546 2.679287 39 Au 7.192530 13.347065 8.608521 40 Au 5.795827 9.400329 5.350453 41 S 4.732031 8.311001 3.489845 42 S 6.937883 14.905977 10.420118 43 Au 5.458690 6.354730 9.656509 44 Au 5.739020 6.329770 4.221168 45 Au 9.091572 15.649574 9.868543 46 Au 9.048950 15.572459 4.222238 47 Au 15.266524 7.833512 9.896225 48 Au 15.378963 8.115273 4.358512 49 Au 10.530053 5.214162 3.710288 50 S 11.594152 3.342809 4.673781 51 Au 10.973744 3.481599 6.934861 52 Au 10.923177 5.296960 10.239665 53 S 10.558105 3.188404 9.232272 54 Au 13.937338 12.815871 3.788570 55 S 15.014736 14.694566 4.725796 56 Au 15.158533 14.162601 7.009034 57 Au 13.577824 13.239882 10.304569 58 S 15.601828 13.944768 9.307684 59 Au 5.652201 11.984648 3.678423 60 S 3.491641 11.980549 4.626373 61 Au 3.828723 12.341810 6.923147 62 Au 5.362313 11.499207 10.223707 63 S 3.726779 12.868660 9.209502 64 Au 10.011822 10.007557 7.059431 65 C 2.972340 8.182878 4.013646 66 C 7.214755 3.472954 3.386383 67 C 3.206657 8.497843 10.738035 68 C 6.676251 3.265740 9.344050 69 C 2.089855 12.212928 9.723865 70 C 2.654643 13.517112 4.067638 71 C 7.695196 10.339264 1.672823 72 C 7.944878 11.510762 12.285118 73 C 5.784749 16.162315 9.729073 74 C 12.091861 16.539411 10.961533 75 C 12.036591 17.035902 4.108734 76 C 5.862427 15.727147 3.321084 77 C 11.525728 11.915800 1.732806 78 C 16.755885 14.686034 4.142515 79 C 15.853061 15.686942 9.838100 80 C 12.222351 10.999098 12.355930 81 C 17.358913 10.433947 9.820276 82 C 14.496566 4.816451 10.982988 83 C 15.140229 4.785328 4.118929 84 C 17.110666 10.816694 3.534130 85 C 10.967124 7.788635 1.694987 86 C 10.735127 1.844202 4.052522 87 C 11.953743 2.107587 9.747212 88 C 9.588061 7.515170 12.302045 89 H 2.483116 7.434171 3.377955 90 H 2.517868 9.169868 3.861882 91 H 2.893198 7.894989 5.067589 92 H 6.307852 3.233003 2.817305 93 H 7.721663 2.544040 3.673676 94 H 7.889151 4.094347 2.786893 95 H 4.047144 8.826680 11.357799 96 H 2.668258 7.678670 11.231811 97 H 2.523790 9.338456 10.568709 98 H 7.550623 2.604089 9.386931 99 H 6.418469 3.473866 8.299660 100 H 5.823170 2.805897 9.859151 101 H 2.020972 12.300506 10.815468 102 H 1.966287 11.169913 9.415238 103 H 1.320197 12.835490 9.250362 104 H 1.651553 13.528519 4.511290 105 H 2.580440 13.478440 2.973776 106 H 3.210082 14.406211 4.379596 107 H 7.379899 9.486475 2.282585 108 H 8.700078 10.155853 1.273527 109 H 6.991626 10.491883 0.845000 110 H 8.289218 12.308167 11.619483 111 H 8.811737 11.014271 12.738620 112 H 7.298128 11.928435 13.066514 113 H 5.803667 17.038226 10.389913 114 H 4.785696 15.709754 9.723861 115 H 6.069798 16.447845 8.710364 116 H 11.644802 17.376926 11.512544 117 H 13.151574 16.745247 10.769610 118 H 11.995037 15.612937 11.536353 119 H 11.755453 17.272441 5.140468 120 H 11.689074 17.823013 3.428278 121 H 13.125873 16.923806 4.036651 122 H 4.797819 15.673869 3.577493 123 H 6.136607 14.869981 2.696694 124 H 6.063465 16.667027 2.791271 125 H 10.870769 11.150733 1.298052 126 H 12.020571 12.479281 0.932607 127 H 10.933465 12.593755 2.355189 128 H 16.742949 14.747590 3.047364 129 H 17.277530 13.780709 4.465063 130 H 17.247716 15.571896 4.563054 131 H 15.037414 16.326734 9.486777 132 H 16.805311 16.029378 9.413931 133 H 15.905811 15.702697 10.933713 134 H 11.333357 10.498297 12.759081 135 H 12.852929 11.351176 13.181809 136 H 12.778818 10.299614 11.724185 137 H 17.486367 11.522419 9.873861 138 H 17.451017 10.099199 8.781101 139 H 18.104897 9.930518 10.448240 140 H 14.194191 3.777989 10.802244 141 H 13.695814 5.348653 11.506247 142 H 15.417216 4.830804 11.580118 143 H 15.440539 4.849442 5.170268 144 H 16.025455 4.728688 3.472769 145 H 14.499106 3.908531 3.966724 146 H 17.618896 11.746378 3.815965 147 H 16.242503 11.045080 2.906125 148 H 17.810014 10.165145 2.994943 149 H 11.855665 7.953990 2.312613 150 H 10.630809 8.743694 1.273441 151 H 11.194635 7.086378 0.883344 152 H 9.671455 1.861105 4.306862 153 H 11.215769 0.970216 4.510214 154 H 10.862486 1.811642 2.963113 155 H 12.913180 2.533630 9.438127 156 H 11.807499 1.130419 9.270728 157 H 11.909084 2.000963 10.838329 158 H 9.579999 8.514550 12.753237 159 H 9.531975 6.749161 13.085466 160 H 8.740798 7.416365 11.615448 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000100 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.178510 Norm of Displacement of Cartesian Coordinates: 0.245514 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 54 -18979.0181968 -0.0001348 0.000783 0.039446 Step 54 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.134809E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.783051E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.394461E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.624801Ha -20.4423914Ha 1.47E-02 24.7m 1 Ef -18978.618370Ha -20.4359595Ha 1.15E-02 24.7m 2 Ef -18978.626186Ha -20.4437760Ha 2.48E-03 24.7m 3 Ef -18978.625494Ha -20.4430842Ha 1.19E-03 24.7m 4 Ef -18978.625390Ha -20.4429800Ha 8.17E-04 24.8m 5 Ef -18978.625353Ha -20.4429430Ha 5.61E-04 24.8m 6 Ef -18978.625351Ha -20.4429407Ha 9.12E-05 24.8m 7 Ef -18978.625372Ha -20.4429616Ha 3.78E-05 24.8m 8 Ef -18978.625376Ha -20.4429656Ha 1.88E-05 24.8m 9 Ef -18978.625377Ha -20.4429672Ha 1.07E-05 24.9m 10 Ef -18978.625378Ha -20.4429682Ha 6.02E-06 24.9m 11 Ef -18978.625379Ha -20.4429692Ha 2.49E-06 24.9m 12 Ef -18978.625380Ha -20.4429697Ha 1.09E-06 24.9m 13 Ef -18978.625380Ha -20.4429699Ha 6.61E-07 24.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17051Ha -4.640eV Energy of Lowest Unoccupied Molecular Orbital: -0.11520Ha -3.135eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.743787 18.598438 17.719791 -0.000030 0.000372 -0.000054 df S 13.207642 19.332672 21.476230 0.001010 0.000060 -0.000507 df Au 16.910559 21.211491 8.848399 0.000117 -0.000069 -0.000536 df S 14.691581 22.471798 5.025902 0.000403 -0.001319 0.000853 df Au 17.995380 24.403934 13.337265 -0.000153 0.001235 0.000048 df Au 22.070049 27.025523 15.631325 -0.000650 -0.002143 -0.000176 df Au 13.284110 25.534023 10.958208 0.000755 -0.002809 -0.000356 df Au 14.605584 15.415002 13.247136 -0.000635 -0.000358 -0.000312 df Au 10.228071 17.742687 15.409850 0.001065 0.002273 0.000337 df Au 16.078265 10.710009 11.000487 0.001303 0.001452 -0.000778 df Au 23.244593 22.488715 13.443473 -0.001919 -0.001324 0.000099 df Au 26.907004 20.318252 16.489214 0.004473 0.002567 -0.000126 df Au 21.926255 26.436606 10.309806 0.002650 0.002397 -0.000257 df Au 27.479690 20.562561 11.216140 -0.002849 0.000653 -0.000092 df Au 13.688208 20.926718 13.258427 0.003271 -0.000914 0.000479 df S 7.132875 14.900060 17.193483 0.000659 -0.000759 -0.000583 df S 31.395629 18.823681 9.618852 -0.000316 -0.000455 0.000142 df Au 24.106004 16.959400 13.404459 0.000875 -0.001102 -0.000572 df Au 20.087124 21.737137 17.807905 -0.000110 0.000070 0.000127 df S 22.001130 23.551174 21.561782 0.000144 -0.001669 -0.000208 df Au 22.023812 19.608334 8.962096 -0.000298 0.000471 0.000509 df S 24.225191 20.873518 5.127697 -0.000709 0.000116 -0.000007 df Au 24.310069 12.111329 15.635032 -0.001281 0.002141 -0.000547 df S 21.342185 29.178289 6.737612 -0.000050 -0.000402 -0.000093 df S 21.238899 31.028683 17.640808 -0.000257 -0.000480 0.000170 df Au 19.803138 13.380060 13.390178 -0.000730 0.002424 0.000803 df S 28.105426 10.566345 17.666201 -0.000099 0.000027 0.000025 df Au 23.959787 12.584581 10.314671 0.001528 -0.003354 -0.000424 df S 26.753045 11.836009 6.811118 0.000268 -0.000106 0.000176 df S 29.657647 19.005046 19.849278 -0.000712 -0.000654 0.000283 df Au 16.015554 11.274040 16.315630 0.000189 -0.003889 0.001173 df S 13.461817 9.083861 19.367741 0.000665 0.000256 0.000153 df S 12.676951 8.178936 9.325799 -0.000556 0.000862 0.000291 df S 12.877242 29.752915 9.248551 0.000816 -0.000012 0.000206 df Au 20.647835 16.400944 17.807570 -0.000427 -0.000769 -0.000843 df S 21.149872 13.831592 21.579122 -0.000236 0.000563 -0.000125 df Au 18.088171 15.978484 8.876961 0.001137 0.000296 -0.000491 df S 18.091358 13.427162 5.059144 -0.000151 0.000667 0.001417 df Au 13.596627 25.223729 16.270293 -0.003780 0.002246 0.000555 df Au 10.948993 17.767132 10.112556 -0.004392 0.000903 -0.001020 df S 8.933332 15.714417 6.595168 0.000765 -0.000409 -0.000062 df S 13.112856 28.164381 19.698765 0.000246 0.000094 0.000157 df Au 10.305333 11.996896 18.260182 -0.000584 -0.000383 0.000422 df Au 10.843466 11.973044 7.980387 -0.000127 0.000078 0.000204 df Au 17.180959 29.571188 18.652156 0.000018 -0.000060 -0.000133 df Au 17.102167 29.433169 7.975728 -0.000058 0.000116 -0.000294 df Au 28.850839 14.815852 18.693416 0.000105 0.000134 -0.000017 df Au 29.059259 15.333624 8.232495 0.000196 -0.000136 0.000130 df Au 19.891778 9.855016 7.011047 -0.000954 -0.001581 -0.002216 df S 21.900707 6.316334 8.830592 0.000986 0.000634 0.000439 df Au 20.746485 6.572034 13.111983 -0.000777 -0.000331 -0.000193 df Au 20.646716 10.001178 19.348604 0.000928 -0.000147 0.000227 df S 19.967229 6.011135 17.456861 -0.000620 0.000542 0.000571 df Au 26.347484 24.216367 7.160662 0.000465 -0.000314 -0.000359 df S 28.386510 27.765371 8.927113 -0.000187 0.000091 0.000258 df Au 28.651660 26.763826 13.242223 -0.000318 0.000119 0.000178 df Au 25.658134 25.022748 19.470634 0.000042 0.002415 0.001593 df S 29.482124 26.357136 17.587641 0.000195 -0.001135 -0.000960 df Au 10.684278 22.654154 6.952782 -0.000991 0.001855 -0.002086 df S 6.597822 22.640238 8.737180 0.000543 -0.000590 0.000927 df Au 7.235410 23.322142 13.078509 -0.000126 -0.000348 -0.000072 df Au 10.127935 21.728005 19.320932 -0.001122 -0.000821 0.000778 df S 7.033356 24.311315 17.402023 0.000791 0.000638 -0.000433 df Au 18.917528 18.912412 13.341923 0.000108 -0.000495 0.000706 df C 5.611160 15.464338 7.598936 -0.000318 -0.000187 0.000152 df C 13.620564 6.571923 6.392502 0.000014 -0.000268 -0.000393 df C 6.035884 16.066668 20.280290 -0.000177 0.000213 0.000238 df C 12.639316 6.158048 17.670704 0.000072 -0.000463 -0.000076 df C 3.938481 23.069120 18.366393 -0.000346 -0.000025 -0.000033 df C 5.022726 25.548856 7.688058 0.000165 -0.000138 0.000085 df C 14.546704 19.546761 3.168719 0.000246 0.000380 0.000536 df C 15.003889 21.737007 23.225507 0.000347 0.000221 0.000407 df C 10.929313 30.533635 18.391883 -0.000025 -0.000249 0.000117 df C 22.847294 31.267495 20.711188 -0.000245 0.000262 0.000160 df C 22.764439 32.186220 7.752623 -0.000174 0.000415 0.000141 df C 11.078239 29.723397 6.276873 0.000061 0.000034 -0.000118 df C 21.792100 22.510001 3.272501 0.000033 -0.000031 0.000313 df C 31.675615 27.747410 7.822845 0.000088 0.000085 -0.000066 df C 29.942325 29.651944 18.586713 -0.000197 -0.000327 0.000060 df C 23.093230 20.787558 23.344598 -0.000041 0.000474 -0.000810 df C 32.809149 19.727919 18.562664 0.000124 0.000116 -0.000024 df C 27.402949 9.114305 20.747408 -0.000321 0.000155 0.000225 df C 28.586616 9.041877 7.756626 -0.000037 0.000250 -0.000087 df C 32.352542 20.436754 6.694980 0.000003 0.000088 0.000079 df C 20.733453 14.723727 3.214561 0.000099 0.000073 -0.000102 df C 20.266626 3.487019 7.667704 0.000398 0.000032 0.000631 df C 22.612776 3.976066 18.422344 0.000605 -0.000512 0.000523 df C 18.116253 14.196469 23.237910 -0.000845 0.000124 0.000412 df H 4.686199 14.045476 6.403003 0.000069 -0.000000 0.000057 df H 4.747090 17.326838 7.311484 0.000016 0.000010 -0.000071 df H 5.471858 14.922782 9.591770 0.000048 0.000034 -0.000037 df H 11.906165 6.131792 5.312839 0.000067 -0.000081 0.000140 df H 14.567955 4.809338 6.929956 0.000003 0.000094 -0.000066 df H 14.903498 7.744837 5.267649 0.000044 0.000077 0.000044 df H 7.615521 16.699986 21.456952 0.000039 0.000008 0.000007 df H 5.019112 14.519061 21.214564 -0.000016 -0.000010 -0.000065 df H 4.740919 17.647605 19.943753 0.000004 -0.000065 0.000089 df H 14.299460 4.918942 17.761329 -0.000003 0.000037 0.000026 df H 12.154469 6.541349 15.694387 -0.000029 0.000048 0.000000 df H 11.030335 5.283543 18.644431 -0.000023 0.000109 -0.000105 df H 3.804441 23.232470 20.429057 0.000059 0.000242 0.000051 df H 3.707085 21.098850 17.780041 0.000070 0.000097 0.000123 df H 2.485821 24.245740 17.469523 0.000123 0.000062 0.000047 df H 3.127190 25.573700 8.526990 -0.000038 -0.000049 0.000005 df H 4.881424 25.481779 5.620902 -0.000064 -0.000108 0.000039 df H 6.077598 27.223790 8.281920 -0.000036 -0.000143 -0.000103 df H 13.959125 17.933549 4.322964 -0.000050 -0.000109 -0.000005 df H 16.443991 19.202935 2.408490 -0.000057 0.000027 -0.000094 df H 13.211694 19.828186 1.607210 0.000003 -0.000093 -0.000062 df H 15.646148 23.256979 21.979427 -0.000060 -0.000058 -0.000036 df H 16.647081 20.799804 24.073857 -0.000004 0.000023 -0.000081 df H 13.778942 22.505755 24.710274 -0.000027 0.000098 -0.000238 df H 10.962111 32.190389 19.639180 -0.000054 0.000019 0.000033 df H 9.042905 29.675201 18.383268 0.000056 -0.000052 -0.000133 df H 11.465177 31.072649 16.465660 0.000048 0.000114 -0.000026 df H 21.988847 32.844607 21.748886 0.000080 0.000024 -0.000105 df H 24.847374 31.670669 20.349127 0.000075 -0.000201 -0.000019 df H 22.678937 29.517107 21.800619 0.000157 -0.000010 -0.000005 df H 22.236660 32.645200 9.700513 0.000130 -0.000144 0.000033 df H 22.111639 33.669564 6.460345 -0.000041 -0.000029 0.000020 df H 24.821420 31.962259 7.615430 0.000079 0.000007 -0.000124 df H 9.066500 29.627069 6.762075 0.000080 0.000032 -0.000067 df H 11.592668 28.102199 5.097228 0.000022 -0.000026 0.000056 df H 11.460518 31.498480 5.275647 -0.000160 -0.000028 0.000129 df H 20.535025 21.064738 2.480123 -0.000174 -0.000000 -0.000076 df H 22.726310 23.542977 1.737503 -0.000184 0.000044 0.000103 df H 20.692515 23.819504 4.435154 0.000162 0.000035 -0.000192 df H 31.649930 27.867075 5.753409 -0.000097 0.000122 -0.000088 df H 32.661041 26.035171 8.428847 -0.000041 0.000125 -0.000039 df H 32.606527 29.419729 8.619192 -0.000159 0.000076 -0.000036 df H 28.401651 30.854855 17.910014 0.000233 -0.000004 -0.000166 df H 31.745956 30.303017 17.797240 0.000139 -0.000062 0.000134 df H 30.027270 29.685552 20.657682 -0.000002 -0.000025 0.000018 df H 21.411917 19.844627 24.108407 -0.000110 0.000014 0.000157 df H 24.289829 21.447475 24.904193 -0.000136 -0.000047 0.000286 df H 24.140020 19.462193 22.149739 -0.000000 -0.000186 -0.000054 df H 33.049782 21.784892 18.663517 -0.000038 -0.000018 -0.000073 df H 32.981680 19.093452 16.599772 0.000007 -0.000067 0.000042 df H 34.219650 18.778394 19.750068 -0.000027 -0.000042 -0.000019 df H 26.823180 7.153953 20.408745 0.000020 -0.000009 0.000027 df H 25.895050 10.125126 21.739216 0.000002 -0.000008 -0.000066 df H 29.146422 9.136056 21.870539 0.000180 -0.000228 0.000005 df H 29.158069 9.147897 9.742988 -0.000017 -0.000045 -0.000014 df H 30.257396 8.935022 6.532702 -0.000056 0.000014 -0.000002 df H 27.369483 7.390489 7.461390 0.000013 -0.000002 -0.000038 df H 33.328230 22.181477 7.239184 -0.000088 0.000085 -0.000006 df H 30.716104 20.891721 5.510878 0.000033 -0.000086 -0.000111 df H 33.663215 19.200082 5.668777 -0.000001 -0.000016 -0.000054 df H 22.397496 15.054043 4.397011 -0.000022 0.000052 0.000142 df H 20.094190 16.518404 2.398328 -0.000024 -0.000016 -0.000052 df H 21.188870 13.388196 1.695487 0.000119 0.000025 0.000049 df H 18.259615 3.523552 8.159855 0.000049 0.000068 -0.000275 df H 21.176120 1.835635 8.530961 0.000100 0.000146 -0.000202 df H 20.496122 3.419645 5.607864 -0.000033 0.000022 -0.000131 df H 24.422535 4.789718 17.839921 -0.000143 0.000041 -0.000017 df H 22.342144 2.133187 17.512201 -0.000105 0.000149 -0.000155 df H 22.527782 3.762530 20.482732 -0.000406 -0.000216 -0.000110 df H 18.095928 16.088567 24.082479 0.000042 0.000019 -0.000135 df H 18.017295 12.754646 24.724741 0.000018 -0.000070 -0.000070 df H 16.516760 13.997404 21.940745 0.000096 0.000003 -0.000110 df binding energy -20.8359356Ha -566.97490eV -13075.008kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6136040Ha Electrostatic = -0.4770655Ha Exchange-correlation = 7.3417773Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929657Ha ===================== Total DFT-D energy = -18979.0183456Ha Total Energy Binding E Time Iter Ef -18979.018346Ha -20.8359356Ha 25.1m 15 Df binding energy extrapolated to T=0K -20.8359356 Ha -566.97490 eV Evaluating last optimization step: Predicted energy change = -0.000100 Ha Actual energy change = -0.000149 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.331253 9.841870 9.376909 2 S 6.989183 10.230409 11.364732 3 Au 8.948683 11.224638 4.682371 4 S 7.774450 11.891563 2.659593 5 Au 9.522745 12.914006 7.057777 6 Au 11.678967 14.301291 8.271741 7 Au 7.029648 13.512023 5.798834 8 Au 7.728942 8.157268 7.010083 9 Au 5.412462 9.389026 8.154541 10 Au 8.508251 5.667492 5.821207 11 Au 12.300509 11.900515 7.113979 12 Au 14.238574 10.751956 8.725716 13 Au 11.602874 13.989649 5.455715 14 Au 14.541625 10.881239 5.935326 15 Au 7.243488 11.073942 7.016057 16 S 3.774555 7.884772 9.098399 17 S 16.613851 9.961063 5.090077 18 Au 12.756348 8.974528 7.093334 19 Au 10.629648 11.502797 9.423538 20 S 11.642496 12.462745 11.410004 21 Au 11.654500 10.376284 4.742537 22 S 12.819419 11.045790 2.713461 23 Au 12.864335 6.409039 8.273703 24 S 11.293798 15.440486 3.565391 25 S 11.239142 16.419672 9.335114 26 Au 10.479369 7.080423 7.085777 27 S 14.872751 5.591469 9.348551 28 Au 12.678973 6.659474 5.458289 29 S 14.157102 6.263346 3.604288 30 S 15.694151 10.057037 10.503786 31 Au 8.475066 5.965965 8.633860 32 S 7.123687 4.806972 10.248967 33 S 6.708354 4.328107 4.935000 34 S 6.814343 15.744565 4.894122 35 Au 10.926364 8.679006 9.423360 36 S 11.192030 7.319363 11.419180 37 Au 9.571848 8.455450 4.697485 38 S 9.573534 7.105348 2.677184 39 Au 7.195025 13.347823 8.609868 40 Au 5.793958 9.401961 5.351334 41 S 4.727316 8.315711 3.490012 42 S 6.939025 14.903948 10.424137 43 Au 5.453347 6.348484 9.662872 44 Au 5.738115 6.335862 4.223039 45 Au 9.091772 15.648399 9.870296 46 Au 9.050077 15.575362 4.220574 47 Au 15.267207 7.840211 9.892130 48 Au 15.377498 8.114204 4.356449 49 Au 10.526276 5.215050 3.710086 50 S 11.589355 3.342460 4.672948 51 Au 10.978567 3.477771 6.938563 52 Au 10.925772 5.292396 10.238840 53 S 10.566202 3.180956 9.237773 54 Au 13.942488 12.814750 3.789259 55 S 15.021494 14.692801 4.724025 56 Au 15.161806 14.162807 7.007483 57 Au 13.577700 13.241468 10.303416 58 S 15.601268 13.947596 9.306979 59 Au 5.653876 11.988062 3.679254 60 S 3.491417 11.980698 4.623517 61 Au 3.828814 12.341546 6.920849 62 Au 5.359472 11.497965 10.224197 63 S 3.721892 12.864994 9.208754 64 Au 10.010725 10.008017 7.060242 65 C 2.969298 8.183375 4.021184 66 C 7.207692 3.477712 3.382766 67 C 3.194052 8.502115 10.731867 68 C 6.688438 3.258698 9.350934 69 C 2.084154 12.207652 9.719077 70 C 2.657912 13.519873 4.068345 71 C 7.697784 10.343701 1.676814 72 C 7.939716 11.502729 12.290409 73 C 5.783544 16.157704 9.732565 74 C 12.090268 16.546046 10.959889 75 C 12.046422 17.032214 4.102511 76 C 5.862352 15.728944 3.321578 77 C 11.531883 11.911780 1.731733 78 C 16.762014 14.683297 4.139671 79 C 15.844796 15.691133 9.835665 80 C 12.220411 11.000302 12.353429 81 C 17.361854 10.439565 9.822939 82 C 14.501016 4.823082 10.979055 83 C 15.127386 4.784755 4.104630 84 C 17.120228 10.814665 3.542831 85 C 10.971671 7.791461 1.701072 86 C 10.724637 1.845251 4.057574 87 C 11.966166 2.104044 9.748685 88 C 9.586708 7.512448 12.296973 89 H 2.479830 7.432546 3.388323 90 H 2.512052 9.168968 3.869071 91 H 2.895582 7.896796 5.075746 92 H 6.300471 3.244805 2.811433 93 H 7.709030 2.544992 3.667175 94 H 7.886591 4.098391 2.787520 95 H 4.029960 8.837252 11.354530 96 H 2.656000 7.683156 11.226264 97 H 2.508786 9.338711 10.553780 98 H 7.566948 2.602992 9.398890 99 H 6.431868 3.461533 8.305112 100 H 5.837002 2.795931 9.866208 101 H 2.013224 12.294094 10.810591 102 H 1.961705 11.165031 9.408793 103 H 1.315440 12.830293 9.244474 104 H 1.654838 13.533019 4.512289 105 H 2.583138 13.484377 2.974453 106 H 3.216126 14.406209 4.382603 107 H 7.386851 9.490025 2.287614 108 H 8.701785 10.161755 1.274518 109 H 6.991327 10.492624 0.850499 110 H 8.279585 12.307063 11.631012 111 H 8.809256 11.006782 12.739336 112 H 7.291502 11.909533 13.076114 113 H 5.800899 17.034420 10.392607 114 H 4.785299 15.703440 9.728007 115 H 6.067110 16.442938 8.713252 116 H 11.635997 17.380618 11.509015 117 H 13.148664 16.759396 10.768294 118 H 12.001176 15.619781 11.536391 119 H 11.767134 17.275096 5.133290 120 H 11.700975 17.817166 3.418667 121 H 13.134930 16.913699 4.029912 122 H 4.797785 15.677970 3.578336 123 H 6.134576 14.871043 2.697337 124 H 6.064645 16.668278 2.791752 125 H 10.866667 11.146979 1.312425 126 H 12.026245 12.458407 0.919447 127 H 10.950007 12.604739 2.346983 128 H 16.748421 14.746621 3.044573 129 H 17.283478 13.777219 4.460354 130 H 17.254631 15.568250 4.561080 131 H 15.029506 16.327686 9.477571 132 H 16.799237 16.035666 9.417894 133 H 15.889747 15.708917 10.931574 134 H 11.330698 10.501324 12.757620 135 H 12.853624 11.349515 13.178731 136 H 12.774348 10.298949 11.721137 137 H 17.489191 11.528068 9.876308 138 H 17.453154 10.103820 8.784221 139 H 18.108259 9.937098 10.451286 140 H 14.194216 3.785709 10.799843 141 H 13.703070 5.357986 11.503898 142 H 15.423622 4.834592 11.573391 143 H 15.429786 4.840858 5.155767 144 H 16.011525 4.728210 3.456957 145 H 14.483307 3.910878 3.948398 146 H 17.636540 11.737932 3.830811 147 H 16.254262 11.055422 2.916231 148 H 17.813806 10.160246 2.999788 149 H 11.852244 7.966256 2.326798 150 H 10.633388 8.741163 1.269141 151 H 11.212667 7.084728 0.897213 152 H 9.662572 1.864583 4.318009 153 H 11.205920 0.971376 4.514390 154 H 10.846080 1.809598 2.967554 155 H 12.923849 2.534609 9.440480 156 H 11.822954 1.128834 9.267058 157 H 11.921189 1.991045 10.838995 158 H 9.575953 8.513703 12.743899 159 H 9.534342 6.749468 13.083769 160 H 8.740293 7.407107 11.610542 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000105 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.205894 Norm of Displacement of Cartesian Coordinates: 0.277535 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 55 -18979.0183456 -0.0001488 0.000987 0.054783 Step 55 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.148814E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.987196E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.547835E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.624849Ha -20.4424385Ha 1.47E-02 25.1m 1 Ef -18978.618522Ha -20.4361121Ha 1.15E-02 25.1m 2 Ef -18978.626331Ha -20.4439209Ha 2.48E-03 25.1m 3 Ef -18978.625641Ha -20.4432308Ha 1.20E-03 25.2m 4 Ef -18978.625537Ha -20.4431268Ha 8.18E-04 25.2m 5 Ef -18978.625499Ha -20.4430893Ha 5.55E-04 25.2m 6 Ef -18978.625498Ha -20.4430878Ha 9.13E-05 25.2m 7 Ef -18978.625519Ha -20.4431089Ha 3.76E-05 25.2m 8 Ef -18978.625523Ha -20.4431127Ha 1.85E-05 25.3m 9 Ef -18978.625524Ha -20.4431142Ha 1.06E-05 25.3m 10 Ef -18978.625526Ha -20.4431157Ha 4.24E-06 25.3m 11 Ef -18978.625527Ha -20.4431166Ha 1.98E-06 25.3m 12 Ef -18978.625527Ha -20.4431171Ha 8.83E-07 25.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17059Ha -4.642eV Energy of Lowest Unoccupied Molecular Orbital: -0.11515Ha -3.134eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.738419 18.598190 17.721818 -0.000422 0.000284 0.000297 df S 13.199211 19.320428 21.469110 0.001375 -0.000030 -0.000686 df Au 16.902177 21.208897 8.848923 -0.000329 -0.000094 -0.000747 df S 14.694200 22.483270 5.029939 0.000592 -0.001077 0.001009 df Au 17.996614 24.393861 13.342269 -0.000056 0.000973 0.000163 df Au 22.071587 27.020143 15.633316 -0.000530 -0.002432 -0.000360 df Au 13.283271 25.534680 10.961891 0.000658 -0.003013 -0.000333 df Au 14.605546 15.418799 13.243958 -0.000565 -0.000239 -0.000400 df Au 10.226757 17.739822 15.411009 0.001161 0.002350 0.000354 df Au 16.070118 10.716280 10.991878 0.001468 0.001474 -0.000951 df Au 23.250135 22.486724 13.448437 -0.001882 -0.001082 0.000235 df Au 26.909718 20.310064 16.492975 0.004411 0.002485 -0.000189 df Au 21.926286 26.432273 10.315971 0.002558 0.002314 -0.000121 df Au 27.481504 20.554039 11.219516 -0.002907 0.000630 -0.000063 df Au 13.680920 20.927605 13.258892 0.003061 -0.000933 0.000275 df S 7.134959 14.892868 17.193491 0.000828 -0.000775 -0.000180 df S 31.397983 18.809748 9.624982 -0.000346 -0.000522 -0.000008 df Au 24.096916 16.960444 13.407717 0.000693 -0.001329 -0.000488 df Au 20.090761 21.734648 17.811389 0.000233 0.000229 0.000313 df S 22.003445 23.552238 21.559330 -0.000040 -0.001575 -0.000426 df Au 22.023175 19.614045 8.960595 0.000028 0.000591 0.000191 df S 24.240294 20.865905 5.133049 -0.000686 0.000294 -0.000039 df Au 24.302492 12.113971 15.629779 -0.001559 0.002420 -0.000694 df S 21.343099 29.172203 6.743898 -0.000199 -0.000262 0.000158 df S 21.236867 31.024851 17.642461 -0.000343 -0.000464 0.000330 df Au 19.797878 13.378829 13.386712 -0.000482 0.002340 0.000786 df S 28.105949 10.578654 17.658118 -0.000060 -0.000285 -0.000003 df Au 23.953876 12.595522 10.309474 0.001642 -0.003235 -0.000451 df S 26.732384 11.849408 6.796738 0.000307 -0.000078 0.000365 df S 29.661848 19.016766 19.861326 -0.000676 -0.000429 0.000539 df Au 16.010726 11.273052 16.313393 0.000038 -0.003859 0.001389 df S 13.463332 9.078666 19.365810 0.000474 0.000292 -0.000094 df S 12.665132 8.185005 9.319138 -0.000717 0.000680 0.000314 df S 12.879989 29.754087 9.248943 0.000925 -0.000050 -0.000019 df Au 20.641054 16.397863 17.808863 -0.000362 -0.001012 -0.000445 df S 21.155393 13.830027 21.569689 -0.000224 0.000695 -0.000528 df Au 18.083838 15.979088 8.871762 0.000994 0.000069 -0.000741 df S 18.097238 13.431811 5.053303 -0.000326 0.000718 0.001515 df Au 13.601259 25.224723 16.272239 -0.003634 0.002270 0.000389 df Au 10.945370 17.770916 10.113119 -0.004315 0.000956 -0.000873 df S 8.925189 15.727872 6.591448 0.000723 -0.000232 -0.000309 df S 13.114193 28.159650 19.706269 0.000318 0.000141 0.000256 df Au 10.302709 11.987513 18.262897 -0.000530 -0.000389 0.000372 df Au 10.841407 11.987533 7.979305 -0.000021 0.000108 0.000302 df Au 17.180826 29.568456 18.657582 0.000075 0.000012 -0.000102 df Au 17.103925 29.437606 7.977278 -0.000095 0.000108 -0.000343 df Au 28.849421 14.830503 18.687930 0.000050 0.000240 -0.000104 df Au 29.052492 15.332470 8.225316 0.000117 -0.000255 0.000149 df Au 19.888172 9.857992 7.013011 -0.000926 -0.001576 -0.002180 df S 21.891336 6.316898 8.834386 0.001038 0.000622 0.000325 df Au 20.754741 6.569155 13.122184 -0.000719 -0.000350 -0.000185 df Au 20.652520 9.994093 19.349169 0.001041 -0.000329 0.000197 df S 19.980523 6.000325 17.468338 -0.000572 0.000429 0.000915 df Au 26.359693 24.212988 7.159537 0.000576 -0.000246 -0.000350 df S 28.398583 27.762853 8.919570 -0.000140 0.000049 0.000254 df Au 28.658589 26.766643 13.235310 -0.000343 0.000150 0.000077 df Au 25.659453 25.025042 19.465559 0.000064 0.002481 0.001577 df S 29.481231 26.365083 17.582683 0.000196 -0.001141 -0.000938 df Au 10.685580 22.663130 6.956723 -0.000913 0.001933 -0.001946 df S 6.594740 22.642747 8.733066 0.000381 -0.000709 0.000749 df Au 7.231844 23.325733 13.075622 -0.000062 -0.000220 -0.000171 df Au 10.118556 21.724723 19.319979 -0.001208 -0.000766 0.000774 df S 7.021742 24.307604 17.402299 0.000589 0.000607 -0.000311 df Au 18.914033 18.913194 13.343123 0.000070 -0.000408 0.000850 df C 5.605780 15.471930 7.606206 -0.000406 -0.000184 0.000307 df C 13.606521 6.582939 6.381751 0.000023 -0.000346 -0.000415 df C 6.013721 16.068452 20.266910 -0.000442 0.000379 0.000089 df C 12.657413 6.141789 17.680542 0.000177 -0.000552 -0.000044 df C 3.926697 23.059379 18.357487 -0.000348 0.000073 0.000035 df C 5.024645 25.555274 7.688590 0.000299 -0.000172 0.000112 df C 14.544432 19.555441 3.175964 0.000182 0.000392 0.000699 df C 14.990372 21.714382 23.236280 0.000215 0.000326 0.000241 df C 10.927845 30.526759 18.399789 0.000033 -0.000304 0.000061 df C 22.842182 31.274076 20.713080 -0.000234 0.000400 0.000096 df C 22.782589 32.178528 7.739268 0.000103 0.000495 -0.000038 df C 11.077226 29.727967 6.280196 -0.000002 0.000166 -0.000028 df C 21.809173 22.491259 3.267313 0.000192 -0.000148 0.000609 df C 31.686412 27.738247 7.813908 -0.000071 0.000052 -0.000051 df C 29.924560 29.662363 18.581042 -0.000118 -0.000330 -0.000025 df C 23.102058 20.787010 23.336464 -0.000202 0.000588 -0.000721 df C 32.812817 19.742108 18.573618 0.000120 0.000023 -0.000338 df C 27.413133 9.129379 20.743187 -0.000132 0.000022 0.000281 df C 28.554035 9.043533 7.725474 -0.000242 0.000452 -0.000061 df C 32.374536 20.431011 6.712381 0.000090 0.000074 -0.000065 df C 20.751369 14.729818 3.225945 0.000392 0.000191 0.000077 df C 20.243846 3.490329 7.684222 0.000304 0.000131 0.000378 df C 22.636011 3.977791 18.426624 0.000494 -0.000122 0.000519 df C 18.125536 14.196868 23.234941 -0.000821 0.000223 0.000229 df H 4.679693 14.050844 6.413817 0.000066 0.000013 0.000050 df H 4.737989 17.332618 7.319114 0.000040 -0.000015 -0.000125 df H 5.474150 14.931425 9.599721 0.000058 0.000030 -0.000047 df H 11.891985 6.158767 5.295808 0.000082 -0.000079 0.000181 df H 14.540573 4.811777 6.914364 -0.000037 0.000114 -0.000098 df H 14.900124 7.752390 5.265436 0.000067 0.000117 0.000049 df H 7.584050 16.716268 21.448231 0.000070 0.000012 -0.000026 df H 5.000112 14.520407 21.203742 -0.000000 0.000008 -0.000074 df H 4.712266 17.639951 19.913048 0.000025 -0.000141 0.000060 df H 14.324135 4.912422 17.781453 0.000003 0.000069 0.000086 df H 12.175076 6.513044 15.701147 0.000015 0.000035 -0.000054 df H 11.051495 5.263390 18.656212 -0.000046 0.000068 -0.000051 df H 3.788471 23.215853 20.420260 0.000066 0.000227 0.000015 df H 3.698004 21.090903 17.764062 0.000035 0.000068 0.000106 df H 2.474613 24.236673 17.460785 0.000141 0.000001 0.000021 df H 3.128843 25.582436 8.527311 -0.000089 -0.000040 0.000026 df H 4.883419 25.493344 5.621263 -0.000090 -0.000095 0.000046 df H 6.083317 27.226107 8.286687 -0.000020 -0.000225 -0.000089 df H 13.964821 17.941650 4.333277 0.000047 -0.000163 -0.000089 df H 16.439528 19.212194 2.409642 -0.000044 -0.000027 -0.000029 df H 13.202804 19.831738 1.618868 -0.000087 -0.000150 -0.000101 df H 15.626357 23.249222 22.005326 -0.000016 -0.000134 -0.000028 df H 16.637874 20.774904 24.074022 0.000009 0.000021 0.000012 df H 13.765319 22.460435 24.732327 -0.000012 -0.000016 -0.000204 df H 10.960027 32.184410 19.646248 -0.000081 0.000061 0.000091 df H 9.041954 29.667227 18.393489 0.000064 -0.000026 -0.000134 df H 11.460685 31.064683 16.472350 0.000002 0.000095 -0.000078 df H 21.968091 32.842833 21.749802 0.000016 -0.000042 -0.000201 df H 24.839590 31.694087 20.354745 0.000121 -0.000242 0.000020 df H 22.686503 29.522262 21.802328 0.000155 -0.000019 0.000046 df H 22.257625 32.653183 9.684263 0.000083 -0.000089 0.000006 df H 22.134642 33.656667 6.438831 -0.000102 -0.000072 0.000094 df H 24.837837 31.941420 7.602430 0.000038 -0.000066 -0.000093 df H 9.065590 29.637437 6.766970 0.000073 0.000010 -0.000106 df H 11.586343 28.104667 5.101028 0.000050 -0.000027 0.000069 df H 11.463809 31.500997 5.277434 -0.000160 -0.000103 0.000166 df H 20.534338 21.043853 2.508591 -0.000147 0.000049 -0.000149 df H 22.742485 23.488194 1.707477 -0.000219 -0.000026 0.000014 df H 20.728149 23.830193 4.414213 0.000098 0.000026 -0.000230 df H 31.659907 27.859421 5.744544 -0.000079 0.000127 -0.000085 df H 32.668716 26.023343 8.417494 -0.000008 0.000126 -0.000051 df H 32.622126 29.407796 8.610336 -0.000146 0.000062 -0.000047 df H 28.381589 30.857564 17.895570 0.000163 -0.000041 -0.000150 df H 31.730440 30.319951 17.801891 0.000186 -0.000053 0.000169 df H 29.996718 29.696628 20.652456 -0.000098 -0.000069 0.000037 df H 21.423753 19.842168 24.104353 -0.000127 -0.000046 0.000040 df H 24.307305 21.443898 24.890683 0.000035 -0.000098 0.000210 df H 24.144822 19.462529 22.136754 0.000075 -0.000236 -0.000024 df H 33.051853 21.799266 18.675950 0.000003 -0.000011 0.000039 df H 32.985750 19.107499 16.611146 -0.000027 -0.000057 0.000113 df H 34.224214 18.795358 19.762424 0.000004 0.000033 0.000069 df H 26.825778 7.170678 20.408837 -0.000067 0.000034 0.000038 df H 25.911108 10.144569 21.739691 -0.000036 -0.000010 -0.000085 df H 29.160907 9.148951 21.859460 0.000156 -0.000183 0.000006 df H 29.128780 9.135741 9.711496 -0.000017 -0.000074 -0.000035 df H 30.223381 8.934954 6.499580 -0.000042 -0.000013 0.000014 df H 27.330374 7.398249 7.423632 0.000041 -0.000022 -0.000064 df H 33.370200 22.159732 7.270660 -0.000165 0.000085 0.000045 df H 30.743768 20.915518 5.531906 0.000017 -0.000073 -0.000084 df H 33.671614 19.186971 5.678205 0.000074 -0.000002 0.000004 df H 22.399964 15.079893 4.422836 -0.000207 0.000097 0.000038 df H 20.108452 16.513212 2.388125 -0.000050 -0.000056 -0.000056 df H 21.233132 13.384633 1.723609 0.000185 -0.000023 0.000073 df H 18.240377 3.533403 8.189314 0.000141 0.000024 -0.000146 df H 21.152806 1.839380 8.549033 0.000072 0.000180 -0.000139 df H 20.463659 3.414725 5.623798 0.000053 -0.000056 -0.000086 df H 24.441771 4.800993 17.845182 -0.000143 0.000013 -0.000042 df H 22.374514 2.135857 17.511026 -0.000089 0.000074 -0.000204 df H 22.553417 3.755891 20.486202 -0.000434 -0.000276 -0.000138 df H 18.103264 16.092876 24.070951 0.000037 0.000026 -0.000078 df H 18.034830 12.762965 24.730279 -0.000001 -0.000068 -0.000019 df H 16.523046 13.986507 21.943555 0.000117 -0.000021 -0.000099 df binding energy -20.8360905Ha -566.97911eV -13075.105kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6172849Ha Electrostatic = -0.4740275Ha Exchange-correlation = 7.3422731Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929734Ha ===================== Total DFT-D energy = -18979.0185005Ha Total Energy Binding E Time Iter Ef -18979.018501Ha -20.8360905Ha 25.5m 14 Df binding energy extrapolated to T=0K -20.8360905 Ha -566.97911 eV Evaluating last optimization step: Predicted energy change = -0.000105 Ha Actual energy change = -0.000155 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.328413 9.841738 9.377982 2 S 6.984722 10.223930 11.360964 3 Au 8.944247 11.223265 4.682648 4 S 7.775836 11.897634 2.661729 5 Au 9.523398 12.908675 7.060424 6 Au 11.679781 14.298444 8.272795 7 Au 7.029204 13.512371 5.800783 8 Au 7.728922 8.159277 7.008401 9 Au 5.411767 9.387509 8.155155 10 Au 8.503940 5.670811 5.816652 11 Au 12.303442 11.899462 7.116606 12 Au 14.240010 10.747623 8.727706 13 Au 11.602891 13.987356 5.458977 14 Au 14.542586 10.876729 5.937112 15 Au 7.239631 11.074412 7.016304 16 S 3.775658 7.880966 9.098404 17 S 16.615097 9.953690 5.093321 18 Au 12.751539 8.975080 7.095058 19 Au 10.631573 11.501480 9.425381 20 S 11.643722 12.463308 11.408706 21 Au 11.654162 10.379306 4.741743 22 S 12.827411 11.041761 2.716292 23 Au 12.860325 6.410437 8.270923 24 S 11.294282 15.437265 3.568717 25 S 11.238066 16.417644 9.335988 26 Au 10.476586 7.079772 7.083943 27 S 14.873028 5.597983 9.344274 28 Au 12.675845 6.665263 5.455539 29 S 14.146168 6.270437 3.596679 30 S 15.696374 10.063239 10.510161 31 Au 8.472511 5.965442 8.632676 32 S 7.124489 4.804223 10.247945 33 S 6.702099 4.331318 4.931475 34 S 6.815797 15.745185 4.894330 35 Au 10.922775 8.677375 9.424045 36 S 11.194952 7.318535 11.414188 37 Au 9.569555 8.455769 4.694734 38 S 9.576646 7.107808 2.674093 39 Au 7.197476 13.348349 8.610898 40 Au 5.792040 9.403964 5.351632 41 S 4.723007 8.322832 3.488044 42 S 6.939732 14.901445 10.428109 43 Au 5.451959 6.343519 9.664309 44 Au 5.737025 6.343529 4.222467 45 Au 9.091702 15.646953 9.873167 46 Au 9.051007 15.577710 4.221394 47 Au 15.266456 7.847964 9.889227 48 Au 15.373917 8.113594 4.352650 49 Au 10.524368 5.216625 3.711126 50 S 11.584396 3.342759 4.674956 51 Au 10.982936 3.476247 6.943961 52 Au 10.928843 5.288646 10.239139 53 S 10.573237 3.175235 9.243846 54 Au 13.948949 12.812961 3.788664 55 S 15.027883 14.691469 4.720033 56 Au 15.165472 14.164298 7.003825 57 Au 13.578398 13.242682 10.300730 58 S 15.600795 13.951801 9.304355 59 Au 5.654565 11.992812 3.681339 60 S 3.489786 11.982026 4.621340 61 Au 3.826927 12.343446 6.919321 62 Au 5.354509 11.496229 10.223693 63 S 3.715746 12.863030 9.208900 64 Au 10.008875 10.008432 7.060876 65 C 2.966451 8.187393 4.025031 66 C 7.200261 3.483541 3.377077 67 C 3.182324 8.503059 10.724787 68 C 6.698014 3.250095 9.356140 69 C 2.077919 12.202498 9.714364 70 C 2.658928 13.523269 4.068627 71 C 7.696582 10.348294 1.680648 72 C 7.932563 11.490756 12.296110 73 C 5.782767 16.154065 9.736749 74 C 12.087562 16.549528 10.960890 75 C 12.056027 17.028143 4.095444 76 C 5.861816 15.731363 3.323337 77 C 11.540917 11.901862 1.728988 78 C 16.767727 14.678448 4.134942 79 C 15.835395 15.696647 9.832664 80 C 12.225083 11.000012 12.349125 81 C 17.363795 10.447074 9.828736 82 C 14.506405 4.831059 10.976822 83 C 15.110144 4.785631 4.088145 84 C 17.131867 10.811625 3.552039 85 C 10.981152 7.794684 1.707097 86 C 10.712582 1.847003 4.066315 87 C 11.978461 2.104956 9.750949 88 C 9.591621 7.512659 12.295402 89 H 2.476387 7.435386 3.394046 90 H 2.507236 9.172026 3.873108 91 H 2.896795 7.901370 5.079954 92 H 6.292967 3.259079 2.802421 93 H 7.694540 2.546283 3.658924 94 H 7.884806 4.102388 2.786349 95 H 4.013306 8.845868 11.349915 96 H 2.645945 7.683868 11.220537 97 H 2.493624 9.334660 10.537531 98 H 7.580006 2.599542 9.409540 99 H 6.442773 3.446555 8.308689 100 H 5.848199 2.785266 9.872442 101 H 2.004773 12.285301 10.805936 102 H 1.956899 11.160825 9.400337 103 H 1.309509 12.825495 9.239850 104 H 1.655713 13.537642 4.512459 105 H 2.584194 13.490497 2.974644 106 H 3.219153 14.407436 4.385126 107 H 7.389865 9.494312 2.293071 108 H 8.699423 10.166655 1.275127 109 H 6.986623 10.494504 0.856668 110 H 8.269112 12.302959 11.644717 111 H 8.804384 10.993606 12.739424 112 H 7.284293 11.885550 13.087784 113 H 5.799797 17.031256 10.396347 114 H 4.784796 15.699220 9.733415 115 H 6.064734 16.438722 8.716792 116 H 11.625013 17.379679 11.509499 117 H 13.144545 16.771789 10.771267 118 H 12.005180 15.622508 11.537295 119 H 11.778228 17.279321 5.124691 120 H 11.713148 17.810341 3.407282 121 H 13.143617 16.902672 4.023033 122 H 4.797304 15.683456 3.580927 123 H 6.131228 14.872349 2.699348 124 H 6.066386 16.669610 2.792698 125 H 10.866304 11.135928 1.327489 126 H 12.034805 12.429417 0.903558 127 H 10.968864 12.610395 2.335901 128 H 16.753702 14.742571 3.039882 129 H 17.287540 13.770960 4.454346 130 H 17.262885 15.561936 4.556393 131 H 15.018890 16.329120 9.469928 132 H 16.791025 16.044627 9.420355 133 H 15.873580 15.714779 10.928809 134 H 11.336962 10.500023 12.755474 135 H 12.862872 11.347622 13.171582 136 H 12.776889 10.299127 11.714266 137 H 17.490287 11.535675 9.882887 138 H 17.455307 10.111253 8.790240 139 H 18.110674 9.946075 10.457824 140 H 14.195590 3.794559 10.799891 141 H 13.711568 5.368275 11.504149 142 H 15.431288 4.841416 11.567528 143 H 15.414286 4.834426 5.139102 144 H 15.993525 4.728174 3.439430 145 H 14.462611 3.914985 3.928417 146 H 17.658749 11.726425 3.847468 147 H 16.268902 11.068015 2.927359 148 H 17.818251 10.153308 3.004777 149 H 11.853551 7.979936 2.340464 150 H 10.640935 8.738416 1.263741 151 H 11.236090 7.082843 0.912095 152 H 9.652392 1.869797 4.333598 153 H 11.193583 0.973358 4.523953 154 H 10.828902 1.806995 2.975986 155 H 12.934028 2.540576 9.443264 156 H 11.840083 1.130247 9.266436 157 H 11.934754 1.987532 10.840831 158 H 9.579835 8.515983 12.737799 159 H 9.543621 6.753870 13.086700 160 H 8.743619 7.401341 11.612029 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000123 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.262897 Norm of Displacement of Cartesian Coordinates: 0.334928 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 56 -18979.0185005 -0.0001549 0.000915 0.076509 Step 56 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.154920E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.915045E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.765091E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.624797Ha -20.4423873Ha 1.47E-02 25.5m 1 Ef -18978.618729Ha -20.4363189Ha 1.14E-02 25.5m 2 Ef -18978.626531Ha -20.4441213Ha 2.49E-03 25.5m 3 Ef -18978.625839Ha -20.4434291Ha 1.20E-03 25.6m 4 Ef -18978.625735Ha -20.4433252Ha 8.19E-04 25.6m 5 Ef -18978.625697Ha -20.4432866Ha 5.45E-04 25.6m 6 Ef -18978.625697Ha -20.4432866Ha 9.15E-05 25.6m 7 Ef -18978.625718Ha -20.4433077Ha 3.77E-05 25.6m 8 Ef -18978.625722Ha -20.4433116Ha 1.86E-05 25.7m 9 Ef -18978.625723Ha -20.4433131Ha 1.06E-05 25.7m 10 Ef -18978.625724Ha -20.4433142Ha 5.73E-06 25.7m 11 Ef -18978.625725Ha -20.4433152Ha 2.47E-06 25.7m 12 Ef -18978.625726Ha -20.4433158Ha 1.07E-06 25.7m 13 Ef -18978.625726Ha -20.4433159Ha 6.44E-07 25.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17067Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11509Ha -3.132eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.730014 18.598260 17.724225 -0.000908 0.000247 0.000638 df S 13.184891 19.306117 21.461320 0.001688 0.000000 -0.000793 df Au 16.891601 21.204761 8.849550 -0.000806 -0.000143 -0.000887 df S 14.695621 22.493996 5.033500 0.000800 -0.000800 0.001255 df Au 17.996928 24.380982 13.348458 0.000035 0.000653 0.000306 df Au 22.070947 27.013690 15.636953 -0.000394 -0.002735 -0.000495 df Au 13.281687 25.535734 10.966337 0.000547 -0.003202 -0.000291 df Au 14.605386 15.422960 13.239713 -0.000499 -0.000138 -0.000475 df Au 10.224975 17.733575 15.411486 0.001254 0.002356 0.000398 df Au 16.060576 10.723787 10.982209 0.001664 0.001555 -0.000988 df Au 23.256206 22.484274 13.455310 -0.001849 -0.000846 0.000449 df Au 26.911725 20.299621 16.499513 0.004327 0.002364 -0.000139 df Au 21.923944 26.427125 10.323221 0.002414 0.002331 -0.000041 df Au 27.483112 20.542968 11.223796 -0.002943 0.000583 -0.000117 df Au 13.670967 20.927939 13.258797 0.002809 -0.001007 0.000006 df S 7.138717 14.880341 17.191750 0.001040 -0.000888 0.000365 df S 31.400243 18.791880 9.632855 -0.000390 -0.000591 -0.000250 df Au 24.085265 16.962106 13.413011 0.000467 -0.001545 -0.000392 df Au 20.094212 21.730456 17.815655 0.000599 0.000364 0.000444 df S 22.008792 23.549856 21.556691 -0.000267 -0.001364 -0.000838 df Au 22.022469 19.618719 8.959378 0.000364 0.000666 -0.000212 df S 24.260847 20.850371 5.140128 -0.000629 0.000470 -0.000047 df Au 24.292706 12.118072 15.626708 -0.001859 0.002700 -0.000730 df S 21.342020 29.163511 6.750426 -0.000383 -0.000041 0.000429 df S 21.233662 31.019913 17.647075 -0.000440 -0.000439 0.000482 df Au 19.791140 13.377000 13.382749 -0.000313 0.002155 0.000693 df S 28.105278 10.596710 17.653736 -0.000022 -0.000568 0.000078 df Au 23.946564 12.610152 10.303017 0.001782 -0.003122 -0.000581 df S 26.704331 11.867494 6.776336 0.000200 0.000090 0.000482 df S 29.666215 19.032358 19.877556 -0.000619 -0.000243 0.000734 df Au 16.003234 11.271010 16.307412 -0.000176 -0.003796 0.001488 df S 13.463456 9.069140 19.358545 0.000090 0.000302 -0.000473 df S 12.652159 8.192647 9.310184 -0.000817 0.000387 0.000257 df S 12.882821 29.756706 9.251998 0.001085 -0.000051 -0.000284 df Au 20.633962 16.395985 17.812521 -0.000205 -0.001176 0.000021 df S 21.165862 13.830944 21.562921 -0.000387 0.000821 -0.000840 df Au 18.078573 15.980769 8.865573 0.000777 -0.000082 -0.000925 df S 18.109624 13.438738 5.045272 -0.000310 0.000792 0.001578 df Au 13.606073 25.226031 16.273624 -0.003430 0.002278 0.000181 df Au 10.941581 17.774393 10.113124 -0.004170 0.001018 -0.000653 df S 8.917114 15.744271 6.585049 0.000584 -0.000036 -0.000533 df S 13.113612 28.153861 19.714121 0.000384 0.000143 0.000323 df Au 10.307556 11.979305 18.256929 -0.000312 -0.000293 0.000204 df Au 10.837533 12.003299 7.975088 0.000076 0.000116 0.000388 df Au 17.179138 29.564653 18.664635 0.000126 0.000101 -0.000070 df Au 17.105606 29.439942 7.983630 -0.000080 0.000084 -0.000298 df Au 28.847358 14.849677 18.686292 -0.000044 0.000311 -0.000179 df Au 29.042268 15.331713 8.215753 0.000059 -0.000399 0.000194 df Au 19.885957 9.863450 7.017101 -0.000919 -0.001605 -0.002039 df S 21.880488 6.319872 8.841752 0.001067 0.000719 0.000413 df Au 20.762650 6.573712 13.133829 -0.000602 -0.000328 -0.000160 df Au 20.658659 9.990807 19.351716 0.001247 -0.000558 0.000147 df S 19.992438 5.995464 17.478750 -0.000439 0.000287 0.001074 df Au 26.373151 24.205732 7.157314 0.000752 -0.000151 -0.000357 df S 28.408852 27.758451 8.909431 -0.000167 0.000012 0.000221 df Au 28.664903 26.770265 13.226357 -0.000314 0.000166 -0.000073 df Au 25.662179 25.026557 19.459443 0.000076 0.002488 0.001588 df S 29.480016 26.376766 17.576006 0.000195 -0.001207 -0.000923 df Au 10.685917 22.674032 6.960845 -0.000810 0.001983 -0.001790 df S 6.590060 22.650190 8.728254 0.000244 -0.000889 0.000590 df Au 7.227059 23.335141 13.072014 -0.000018 -0.000149 -0.000172 df Au 10.106685 21.720432 19.315818 -0.001350 -0.000799 0.000717 df S 7.010156 24.307043 17.402255 0.000393 0.000649 -0.000158 df Au 18.908866 18.914176 13.344853 0.000021 -0.000265 0.000979 df C 5.599874 15.484979 7.606904 -0.000361 -0.000135 0.000388 df C 13.591867 6.595031 6.370275 0.000089 -0.000203 -0.000301 df C 5.998962 16.060288 20.254521 -0.000543 0.000373 -0.000136 df C 12.667003 6.125241 17.683763 0.000241 -0.000449 0.000049 df C 3.917214 23.046126 18.344992 -0.000142 0.000212 0.000099 df C 5.022938 25.565148 7.684901 0.000285 -0.000169 0.000115 df C 14.535225 19.566093 3.176809 -0.000004 0.000255 0.000562 df C 14.972615 21.685419 23.248890 -0.000019 0.000309 -0.000067 df C 10.926387 30.522829 18.411240 0.000076 -0.000227 -0.000031 df C 22.836198 31.272635 20.718290 -0.000029 0.000399 -0.000081 df C 22.799221 32.166928 7.726132 0.000363 0.000360 -0.000229 df C 11.076571 29.734107 6.286020 -0.000082 0.000214 0.000120 df C 21.830523 22.459981 3.260403 0.000245 -0.000340 0.000698 df C 31.695743 27.722482 7.803780 -0.000277 0.000018 -0.000022 df C 29.904623 29.677607 18.572596 0.000048 -0.000195 -0.000079 df C 23.121390 20.785399 23.330138 -0.000298 0.000473 -0.000306 df C 32.816426 19.762219 18.590230 0.000083 -0.000100 -0.000558 df C 27.425192 9.150557 20.742777 0.000143 -0.000134 0.000265 df C 28.513714 9.047997 7.686606 -0.000415 0.000543 -0.000027 df C 32.401413 20.421646 6.734012 0.000184 -0.000014 -0.000193 df C 20.774537 14.734632 3.231909 0.000618 0.000335 0.000302 df C 20.217119 3.496472 7.705022 0.000078 0.000246 -0.000120 df C 22.659150 3.989605 18.430923 0.000123 0.000365 0.000252 df C 18.146226 14.201153 23.242817 -0.000479 0.000272 -0.000048 df H 4.672214 14.063076 6.416531 0.000035 0.000008 0.000027 df H 4.729744 17.344640 7.320830 0.000040 -0.000044 -0.000149 df H 5.472775 14.944689 9.600771 0.000049 0.000030 -0.000032 df H 11.878045 6.190303 5.275177 0.000034 -0.000087 0.000160 df H 14.508756 4.813552 6.899154 -0.000048 0.000066 -0.000072 df H 14.899279 7.758064 5.263405 0.000032 0.000096 0.000027 df H 7.561274 16.723677 21.437890 0.000073 0.000015 -0.000065 df H 4.992199 14.510415 21.195708 0.000025 0.000027 -0.000048 df H 4.688824 17.621447 19.886794 0.000015 -0.000168 -0.000017 df H 14.337238 4.901306 17.792422 -0.000004 0.000075 0.000133 df H 12.186769 6.486628 15.701925 0.000076 0.000015 -0.000091 df H 11.063159 5.245309 18.661877 -0.000057 0.000014 0.000025 df H 3.773660 23.189218 20.408230 0.000056 0.000170 -0.000020 df H 3.694400 21.080754 17.739026 -0.000013 0.000031 0.000078 df H 2.463387 24.223813 17.451343 0.000103 -0.000037 -0.000034 df H 3.126849 25.593717 8.523073 -0.000102 -0.000028 0.000041 df H 4.882574 25.505744 5.617356 -0.000103 -0.000079 0.000015 df H 6.083498 27.233982 8.285435 0.000004 -0.000217 -0.000068 df H 13.962689 17.951658 4.336504 0.000156 -0.000163 -0.000121 df H 16.427131 19.222190 2.402350 0.000003 -0.000084 0.000049 df H 13.185517 19.842770 1.626796 -0.000148 -0.000175 -0.000084 df H 15.602530 23.237889 22.036685 0.000076 -0.000145 -0.000016 df H 16.624845 20.740977 24.072071 0.000019 0.000005 0.000132 df H 13.750746 22.405711 24.760183 0.000021 -0.000108 -0.000096 df H 10.960896 32.179847 19.658534 -0.000109 0.000053 0.000134 df H 9.039843 29.664642 18.407791 0.000046 0.000001 -0.000107 df H 11.456455 31.060430 16.483041 -0.000023 0.000055 -0.000081 df H 21.945230 32.828211 21.760367 -0.000074 -0.000091 -0.000193 df H 24.829742 31.714483 20.364685 0.000107 -0.000206 0.000053 df H 22.694212 29.516008 21.801798 0.000046 -0.000001 0.000085 df H 22.275926 32.658382 9.667587 0.000014 0.000000 -0.000022 df H 22.157664 33.640221 6.417010 -0.000150 -0.000082 0.000152 df H 24.852680 31.916793 7.591353 -0.000033 -0.000107 -0.000043 df H 9.065063 29.652033 6.775363 0.000030 -0.000044 -0.000093 df H 11.577958 28.107601 5.107738 0.000074 -0.000007 0.000030 df H 11.470248 31.503838 5.279959 -0.000106 -0.000113 0.000132 df H 20.535041 21.008862 2.546199 -0.000081 0.000089 -0.000196 df H 22.762187 23.411685 1.670582 -0.000095 -0.000076 -0.000050 df H 20.772659 23.833495 4.389219 -0.000039 0.000064 -0.000111 df H 31.669258 27.843564 5.734456 -0.000071 0.000113 -0.000055 df H 32.671503 26.003354 8.406127 0.000017 0.000118 -0.000064 df H 32.639313 29.388064 8.599300 -0.000098 0.000060 -0.000058 df H 28.357414 30.863669 17.880373 0.000071 -0.000071 -0.000093 df H 31.711172 30.342385 17.801197 0.000205 -0.000087 0.000192 df H 29.966081 29.712732 20.644275 -0.000211 -0.000107 0.000037 df H 21.449870 19.835474 24.105524 -0.000069 -0.000121 -0.000126 df H 24.337790 21.443894 24.874517 0.000191 -0.000135 0.000021 df H 24.160485 19.464347 22.123605 0.000120 -0.000191 0.000018 df H 33.052217 21.819777 18.694153 0.000044 -0.000000 0.000139 df H 32.991376 19.128191 16.627924 -0.000048 -0.000039 0.000136 df H 34.229134 18.819429 19.780817 0.000034 0.000123 0.000148 df H 26.830196 7.193368 20.413905 -0.000166 0.000080 0.000030 df H 25.930566 10.170139 21.746299 -0.000038 -0.000001 -0.000064 df H 29.178109 9.169491 21.850382 0.000050 -0.000072 -0.000020 df H 29.092446 9.126746 9.672025 -0.000013 -0.000085 -0.000031 df H 30.181228 8.937263 6.458150 0.000007 -0.000041 0.000034 df H 27.282402 7.409565 7.379110 0.000068 -0.000043 -0.000071 df H 33.425772 22.128126 7.307863 -0.000228 0.000046 0.000043 df H 30.778013 20.945230 5.559889 -0.000037 0.000004 -0.000013 df H 33.678335 19.166578 5.688735 0.000167 0.000038 0.000110 df H 22.408809 15.107840 4.440626 -0.000307 0.000100 -0.000115 df H 20.127520 16.504379 2.368451 -0.000069 -0.000104 -0.000094 df H 21.281880 13.376545 1.749904 0.000212 -0.000064 0.000088 df H 18.217460 3.547714 8.223586 0.000233 -0.000043 0.000059 df H 21.124095 1.845462 8.572902 0.000067 0.000118 0.000006 df H 20.428592 3.412443 5.644420 0.000189 -0.000110 0.000001 df H 24.460595 4.824198 17.852015 -0.000109 -0.000011 0.000035 df H 22.411054 2.146644 17.512645 -0.000033 -0.000017 -0.000212 df H 22.580374 3.761816 20.490282 -0.000374 -0.000299 -0.000092 df H 18.123986 16.101600 24.069251 0.000011 0.000028 0.000004 df H 18.068120 12.777404 24.748843 -0.000059 -0.000047 0.000038 df H 16.535348 13.978878 21.963956 0.000075 -0.000031 -0.000062 df binding energy -20.8362665Ha -566.98390eV -13075.216kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6173604Ha Electrostatic = -0.4752455Ha Exchange-correlation = 7.3433676Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929505Ha ===================== Total DFT-D energy = -18979.0186765Ha Total Energy Binding E Time Iter Ef -18979.018677Ha -20.8362665Ha 25.9m 15 Df binding energy extrapolated to T=0K -20.8362665 Ha -566.98390 eV Evaluating last optimization step: Predicted energy change = -0.000123 Ha Actual energy change = -0.000176 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323965 9.841775 9.379256 2 S 6.977144 10.216357 11.356841 3 Au 8.938650 11.221076 4.682980 4 S 7.776588 11.903310 2.663614 5 Au 9.523564 12.901860 7.063700 6 Au 11.679442 14.295029 8.274719 7 Au 7.028366 13.512929 5.803136 8 Au 7.728837 8.161479 7.006154 9 Au 5.410824 9.384204 8.155407 10 Au 8.498891 5.674783 5.811535 11 Au 12.306654 11.898165 7.120243 12 Au 14.241072 10.742097 8.731166 13 Au 11.601652 13.984632 5.462814 14 Au 14.543437 10.870871 5.939377 15 Au 7.234364 11.074589 7.016253 16 S 3.777646 7.874338 9.097482 17 S 16.616293 9.944235 5.097487 18 Au 12.745373 8.975960 7.097860 19 Au 10.633399 11.499262 9.427639 20 S 11.646551 12.462047 11.407309 21 Au 11.653788 10.381779 4.741099 22 S 12.838287 11.033541 2.720039 23 Au 12.855147 6.412607 8.269298 24 S 11.293711 15.432666 3.572172 25 S 11.236370 16.415031 9.338430 26 Au 10.473020 7.078804 7.081846 27 S 14.872673 5.607537 9.341955 28 Au 12.671976 6.673005 5.452122 29 S 14.131323 6.280007 3.585882 30 S 15.698685 10.071490 10.518749 31 Au 8.468547 5.964362 8.629511 32 S 7.124554 4.799182 10.244101 33 S 6.695234 4.335362 4.926737 34 S 6.817296 15.746571 4.895946 35 Au 10.919023 8.676382 9.425980 36 S 11.200492 7.319020 11.410606 37 Au 9.566769 8.456659 4.691459 38 S 9.583200 7.111474 2.669843 39 Au 7.200024 13.349041 8.611631 40 Au 5.790035 9.405804 5.351635 41 S 4.718734 8.331510 3.484658 42 S 6.939424 14.898382 10.432264 43 Au 5.454524 6.339175 9.661151 44 Au 5.734975 6.351872 4.220235 45 Au 9.090808 15.644941 9.876899 46 Au 9.051897 15.578946 4.224755 47 Au 15.265364 7.858111 9.888360 48 Au 15.368506 8.113193 4.347589 49 Au 10.523195 5.219513 3.713290 50 S 11.578655 3.344332 4.678853 51 Au 10.987121 3.478659 6.950123 52 Au 10.932091 5.286908 10.240487 53 S 10.579543 3.172663 9.249356 54 Au 13.956071 12.809122 3.787488 55 S 15.033317 14.689139 4.714668 56 Au 15.168813 14.166214 6.999087 57 Au 13.579840 13.243484 10.297494 58 S 15.600153 13.957983 9.300822 59 Au 5.654744 11.998581 3.683520 60 S 3.487310 11.985964 4.618793 61 Au 3.824395 12.348425 6.917412 62 Au 5.348227 11.493958 10.221491 63 S 3.709615 12.862733 9.208877 64 Au 10.006141 10.008951 7.061792 65 C 2.963325 8.194298 4.025400 66 C 7.192506 3.489940 3.371004 67 C 3.174514 8.498739 10.718231 68 C 6.703090 3.241338 9.357844 69 C 2.072900 12.195485 9.707752 70 C 2.658024 13.528494 4.066675 71 C 7.691710 10.353931 1.681095 72 C 7.923167 11.475430 12.302783 73 C 5.781995 16.151985 9.742808 74 C 12.084396 16.548766 10.963647 75 C 12.064828 17.022005 4.088493 76 C 5.861469 15.734612 3.326419 77 C 11.552216 11.885310 1.725331 78 C 16.772665 14.670106 4.129583 79 C 15.824845 15.704713 9.828194 80 C 12.235313 10.999159 12.345777 81 C 17.365705 10.457716 9.837526 82 C 14.512787 4.842266 10.976605 83 C 15.088808 4.787994 4.067577 84 C 17.146089 10.806669 3.563486 85 C 10.993411 7.797231 1.710252 86 C 10.698439 1.850253 4.077322 87 C 11.990706 2.111208 9.753224 88 C 9.602569 7.514927 12.299569 89 H 2.472429 7.441860 3.395482 90 H 2.502873 9.178388 3.874016 91 H 2.896068 7.908389 5.080509 92 H 6.285591 3.275767 2.791503 93 H 7.677703 2.547222 3.650875 94 H 7.884359 4.105391 2.785274 95 H 4.001254 8.849789 11.344443 96 H 2.641758 7.678581 11.216285 97 H 2.481219 9.324868 10.523638 98 H 7.586939 2.593659 9.415344 99 H 6.448961 3.432576 8.309101 100 H 5.854372 2.775698 9.875440 101 H 1.996935 12.271205 10.799570 102 H 1.954992 11.155454 9.387089 103 H 1.303568 12.818690 9.234853 104 H 1.654657 13.543612 4.510216 105 H 2.583747 13.497059 2.972577 106 H 3.219249 14.411603 4.384463 107 H 7.388737 9.499608 2.294779 108 H 8.692863 10.171945 1.271269 109 H 6.977475 10.500342 0.860863 110 H 8.256503 12.296961 11.661312 111 H 8.797489 10.975653 12.738391 112 H 7.276581 11.856591 13.102525 113 H 5.800256 17.028842 10.402848 114 H 4.783679 15.697853 9.740983 115 H 6.062495 16.436472 8.722450 116 H 11.612915 17.371941 11.515091 117 H 13.139333 16.782582 10.776527 118 H 12.009260 15.619199 11.537015 119 H 11.787913 17.282071 5.115867 120 H 11.725331 17.801638 3.395735 121 H 13.151472 16.889640 4.017171 122 H 4.797025 15.691180 3.585368 123 H 6.126792 14.873902 2.702898 124 H 6.069794 16.671113 2.794034 125 H 10.866675 11.117411 1.347391 126 H 12.045231 12.388930 0.884034 127 H 10.992418 12.612142 2.322675 128 H 16.758650 14.734179 3.034544 129 H 17.289015 13.760382 4.448331 130 H 17.271980 15.551494 4.550553 131 H 15.006097 16.332350 9.461886 132 H 16.780829 16.056499 9.419988 133 H 15.857367 15.723301 10.924480 134 H 11.350782 10.496481 12.756094 135 H 12.879004 11.347620 13.163027 136 H 12.785178 10.300089 11.707307 137 H 17.490480 11.546529 9.892520 138 H 17.458284 10.122203 8.799119 139 H 18.113278 9.958813 10.467557 140 H 14.197928 3.806567 10.802573 141 H 13.721865 5.381806 11.507646 142 H 15.440390 4.852286 11.562724 143 H 15.395059 4.829666 5.118215 144 H 15.971218 4.729396 3.417506 145 H 14.437225 3.920973 3.904857 146 H 17.688157 11.709700 3.867155 147 H 16.287023 11.083739 2.942166 148 H 17.821808 10.142516 3.010349 149 H 11.858231 7.994724 2.349878 150 H 10.651025 8.733741 1.253330 151 H 11.261886 7.078563 0.926009 152 H 9.640265 1.877370 4.351734 153 H 11.178390 0.976577 4.536584 154 H 10.810345 1.805787 2.986899 155 H 12.943990 2.552856 9.446880 156 H 11.859419 1.135955 9.267293 157 H 11.949020 1.990667 10.842990 158 H 9.590800 8.520600 12.736899 159 H 9.561237 6.761511 13.096524 160 H 8.750129 7.397304 11.622825 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000143 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.323717 Norm of Displacement of Cartesian Coordinates: 0.390592 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 57 -18979.0186765 -0.0001760 0.000952 0.097311 Step 57 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.175983E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.951732E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.973109E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.624742Ha -20.4423321Ha 1.47E-02 25.9m 1 Ef -18978.618972Ha -20.4365624Ha 1.14E-02 26.0m 2 Ef -18978.626771Ha -20.4443605Ha 2.50E-03 26.0m 3 Ef -18978.626074Ha -20.4436644Ha 1.20E-03 26.0m 4 Ef -18978.625970Ha -20.4435599Ha 8.21E-04 26.0m 5 Ef -18978.625930Ha -20.4435203Ha 5.36E-04 26.0m 6 Ef -18978.625932Ha -20.4435217Ha 9.17E-05 26.1m 7 Ef -18978.625953Ha -20.4435427Ha 3.80E-05 26.1m 8 Ef -18978.625957Ha -20.4435469Ha 1.90E-05 26.1m 9 Ef -18978.625958Ha -20.4435484Ha 1.07E-05 26.1m 10 Ef -18978.625959Ha -20.4435493Ha 6.41E-06 26.1m 11 Ef -18978.625960Ha -20.4435502Ha 2.61E-06 26.2m 12 Ef -18978.625961Ha -20.4435507Ha 1.18E-06 26.2m 13 Ef -18978.625961Ha -20.4435509Ha 7.03E-07 26.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17076Ha -4.647eV Energy of Lowest Unoccupied Molecular Orbital: -0.11501Ha -3.130eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.720359 18.599858 17.728156 -0.001305 0.000277 0.000940 df S 13.166882 19.292256 21.455225 0.001877 0.000149 -0.000838 df Au 16.880475 21.198767 8.850146 -0.001142 -0.000268 -0.000929 df S 14.697343 22.501904 5.034967 0.000999 -0.000582 0.001523 df Au 17.996309 24.365675 13.355538 0.000111 0.000267 0.000479 df Au 22.067604 27.007175 15.641884 -0.000256 -0.003000 -0.000526 df Au 13.279695 25.537107 10.971051 0.000440 -0.003333 -0.000221 df Au 14.605879 15.427464 13.236051 -0.000419 -0.000069 -0.000539 df Au 10.222987 17.723971 15.412104 0.001312 0.002304 0.000480 df Au 16.050534 10.732079 10.974229 0.001864 0.001686 -0.000876 df Au 23.263000 22.481953 13.464161 -0.001784 -0.000647 0.000705 df Au 26.913688 20.287939 16.508824 0.004227 0.002205 -0.000028 df Au 21.918927 26.421022 10.330238 0.002245 0.002498 -0.000073 df Au 27.484990 20.529678 11.230123 -0.002940 0.000519 -0.000226 df Au 13.658561 20.927814 13.258593 0.002512 -0.001128 -0.000304 df S 7.144477 14.862566 17.189156 0.001279 -0.001106 0.000835 df S 31.403363 18.770418 9.645638 -0.000433 -0.000646 -0.000522 df Au 24.071359 16.964992 13.421551 0.000206 -0.001730 -0.000295 df Au 20.095946 21.725465 17.821588 0.000847 0.000382 0.000508 df S 22.015445 23.545119 21.555770 -0.000468 -0.001111 -0.001336 df Au 22.020049 19.621232 8.959505 0.000536 0.000680 -0.000702 df S 24.282691 20.826302 5.149062 -0.000499 0.000522 0.000076 df Au 24.282057 12.124276 15.627669 -0.002152 0.002933 -0.000639 df S 21.338909 29.150488 6.754515 -0.000574 0.000185 0.000643 df S 21.229006 31.014742 17.653915 -0.000515 -0.000400 0.000561 df Au 19.783659 13.374772 13.380174 -0.000269 0.001869 0.000547 df S 28.104836 10.622430 17.654585 0.000048 -0.000754 0.000232 df Au 23.939112 12.628252 10.297362 0.001901 -0.002981 -0.000766 df S 26.671521 11.888998 6.752436 -0.000051 0.000365 0.000507 df S 29.673046 19.053369 19.896477 -0.000537 -0.000138 0.000796 df Au 15.994162 11.268281 16.299796 -0.000413 -0.003740 0.001457 df S 13.463602 9.055443 19.348463 -0.000368 0.000324 -0.000893 df S 12.639600 8.201318 9.301577 -0.000834 0.000057 0.000143 df S 12.885876 29.760820 9.258063 0.001253 -0.000016 -0.000519 df Au 20.625765 16.396701 17.819901 -0.000028 -0.001160 0.000478 df S 21.177761 13.834965 21.561666 -0.000701 0.000938 -0.001004 df Au 18.072980 15.983810 8.859493 0.000538 -0.000032 -0.001014 df S 18.124481 13.448161 5.035556 -0.000016 0.000900 0.001580 df Au 13.610992 25.228560 16.274200 -0.003182 0.002288 -0.000037 df Au 10.938124 17.776254 10.113476 -0.003953 0.001073 -0.000367 df S 8.909659 15.761098 6.577788 0.000359 0.000134 -0.000675 df S 13.110192 28.148079 19.721425 0.000418 0.000096 0.000334 df Au 10.319141 11.971317 18.245495 -0.000030 -0.000145 0.000002 df Au 10.831139 12.017752 7.969061 0.000140 0.000087 0.000435 df Au 17.175331 29.560105 18.672097 0.000146 0.000180 -0.000059 df Au 17.107182 29.438733 7.993584 -0.000014 0.000068 -0.000172 df Au 28.847526 14.874231 18.690620 -0.000157 0.000324 -0.000211 df Au 29.030632 15.330998 8.206535 0.000067 -0.000518 0.000235 df Au 19.883019 9.871875 7.021837 -0.000959 -0.001665 -0.001803 df S 21.867322 6.325516 8.849215 0.001031 0.000884 0.000685 df Au 20.770299 6.587250 13.143518 -0.000420 -0.000235 -0.000121 df Au 20.663754 9.993098 19.356308 0.001472 -0.000763 0.000083 df S 20.003440 5.998796 17.484762 -0.000283 0.000180 0.000973 df Au 26.385297 24.192542 7.154768 0.000928 -0.000047 -0.000373 df S 28.416560 27.748879 8.898855 -0.000272 -0.000023 0.000181 df Au 28.668564 26.771768 13.217886 -0.000248 0.000168 -0.000217 df Au 25.664910 25.027592 19.454479 0.000067 0.002457 0.001597 df S 29.477342 26.391963 17.570022 0.000204 -0.001341 -0.000924 df Au 10.686657 22.685097 6.962697 -0.000714 0.001970 -0.001646 df S 6.585976 22.664110 8.721601 0.000157 -0.001075 0.000489 df Au 7.224124 23.350140 13.066330 0.000000 -0.000154 -0.000058 df Au 10.095094 21.715334 19.308674 -0.001525 -0.000928 0.000614 df S 7.001320 24.308007 17.400431 0.000274 0.000762 -0.000024 df Au 18.902312 18.915641 13.347986 -0.000031 -0.000057 0.001085 df C 5.593328 15.501709 7.600488 -0.000190 -0.000077 0.000354 df C 13.578960 6.607498 6.360897 0.000204 0.000108 -0.000052 df C 5.999200 16.040353 20.248342 -0.000417 0.000187 -0.000400 df C 12.665460 6.112623 17.676886 0.000243 -0.000166 0.000193 df C 3.913393 23.025477 18.327364 0.000220 0.000357 0.000130 df C 5.020271 25.580013 7.675134 0.000108 -0.000107 0.000086 df C 14.522037 19.578880 3.166943 -0.000250 0.000002 0.000110 df C 14.953702 21.655074 23.262174 -0.000293 0.000167 -0.000442 df C 10.924311 30.522857 18.425099 0.000077 -0.000029 -0.000116 df C 22.830688 31.262573 20.725612 0.000303 0.000198 -0.000331 df C 22.811963 32.149437 7.715353 0.000501 0.000014 -0.000359 df C 11.077954 29.742203 6.293577 -0.000149 0.000155 0.000274 df C 21.848842 22.416565 3.255846 0.000100 -0.000458 0.000356 df C 31.703605 27.697586 7.795890 -0.000443 0.000014 0.000009 df C 29.882922 29.698407 18.559687 0.000236 0.000040 -0.000087 df C 23.144664 20.784619 23.330771 -0.000286 0.000131 0.000321 df C 32.821790 19.788889 18.609627 0.000026 -0.000195 -0.000556 df C 27.437786 9.178968 20.746745 0.000384 -0.000236 0.000151 df C 28.470799 9.054624 7.640485 -0.000456 0.000451 -0.000009 df C 32.431857 20.407605 6.761585 0.000258 -0.000160 -0.000212 df C 20.796084 14.737491 3.228645 0.000614 0.000355 0.000319 df C 20.186834 3.505869 7.725165 -0.000198 0.000291 -0.000660 df C 22.681542 4.010964 18.432719 -0.000394 0.000749 -0.000199 df C 18.173565 14.206535 23.263387 0.000070 0.000238 -0.000339 df H 4.664256 14.080551 6.410029 -0.000010 -0.000014 0.000001 df H 4.722772 17.361406 7.315841 0.000011 -0.000061 -0.000131 df H 5.466188 14.960775 9.594285 0.000023 0.000038 -0.000001 df H 11.867455 6.225176 5.253265 -0.000074 -0.000092 0.000073 df H 14.475627 4.814602 6.887196 -0.000031 -0.000030 -0.000002 df H 14.903163 7.761830 5.264983 -0.000043 0.000022 -0.000015 df H 7.557689 16.717043 21.429291 0.000050 0.000022 -0.000085 df H 5.003159 14.487020 21.195454 0.000051 0.000036 0.000008 df H 4.679083 17.592509 19.876033 -0.000033 -0.000126 -0.000098 df H 14.334636 4.887178 17.786309 -0.000025 0.000053 0.000141 df H 12.185509 6.471611 15.694552 0.000125 0.000006 -0.000088 df H 11.062032 5.233379 18.656527 -0.000043 -0.000029 0.000082 df H 3.763644 23.148839 20.391359 0.000023 0.000067 -0.000040 df H 3.701502 21.064495 17.703518 -0.000055 -0.000008 0.000043 df H 2.454708 24.202478 17.440037 0.000021 -0.000040 -0.000094 df H 3.123986 25.609380 8.512551 -0.000064 -0.000017 0.000047 df H 4.881446 25.519408 5.607408 -0.000096 -0.000070 -0.000037 df H 6.080818 27.249255 8.275347 0.000023 -0.000120 -0.000051 df H 13.954589 17.962671 4.326487 0.000231 -0.000111 -0.000070 df H 16.409775 19.234452 2.381995 0.000071 -0.000117 0.000106 df H 13.163647 19.863595 1.626473 -0.000142 -0.000151 -0.000004 df H 15.575560 23.226256 22.069320 0.000176 -0.000068 0.000013 df H 16.612202 20.704558 24.065731 0.000018 -0.000015 0.000229 df H 13.739202 22.348932 24.791988 0.000073 -0.000177 0.000067 df H 10.964234 32.177849 19.674612 -0.000121 -0.000010 0.000134 df H 9.035988 29.668410 18.424631 0.000011 0.000021 -0.000057 df H 11.452408 31.061067 16.496765 -0.000012 0.000010 -0.000030 df H 21.923843 32.800072 21.781001 -0.000140 -0.000128 -0.000061 df H 24.818739 31.730960 20.375650 0.000021 -0.000051 0.000068 df H 22.705162 29.497151 21.796838 -0.000132 0.000056 0.000107 df H 22.288486 32.654997 9.653366 -0.000058 0.000078 -0.000027 df H 22.178637 33.619879 6.398613 -0.000157 -0.000038 0.000153 df H 24.863969 31.888229 7.584632 -0.000104 -0.000096 0.000013 df H 9.066441 29.672074 6.785528 -0.000020 -0.000113 -0.000029 df H 11.569210 28.111128 5.117072 0.000094 0.000029 -0.000052 df H 11.482111 31.507347 5.282761 -0.000025 -0.000045 0.000043 df H 20.528660 20.960519 2.600898 -0.000038 0.000080 0.000054 df H 22.772287 23.314374 1.629215 0.000194 -0.000049 -0.000201 df H 20.821308 23.829187 4.365705 -0.000181 0.000077 0.000167 df H 31.678858 27.817476 5.726555 -0.000074 0.000084 -0.000013 df H 32.669107 25.972641 8.398407 0.000020 0.000090 -0.000078 df H 32.656957 29.358052 8.590609 -0.000031 0.000071 -0.000063 df H 28.330384 30.874246 17.861542 0.000002 -0.000075 -0.000022 df H 31.688348 30.369371 17.791441 0.000185 -0.000145 0.000208 df H 29.937628 29.738064 20.631381 -0.000301 -0.000111 0.000013 df H 21.481303 19.830607 24.117212 0.000048 -0.000173 -0.000277 df H 24.372556 21.449858 24.862360 0.000257 -0.000138 -0.000199 df H 24.179543 19.466474 22.117956 0.000120 -0.000057 0.000042 df H 33.052968 21.847087 18.713168 0.000061 0.000014 0.000167 df H 32.999493 19.154866 16.647512 -0.000044 -0.000016 0.000102 df H 34.236426 18.850911 19.801761 0.000051 0.000184 0.000177 df H 26.835607 7.223171 20.423246 -0.000235 0.000107 0.000007 df H 25.951691 10.202788 21.759087 -0.000009 0.000021 -0.000000 df H 29.196146 9.197109 21.845065 -0.000090 0.000062 -0.000053 df H 29.055493 9.120067 9.624646 -0.000008 -0.000080 -0.000004 df H 30.134936 8.943194 6.407296 0.000073 -0.000051 0.000051 df H 27.231054 7.423490 7.328536 0.000072 -0.000052 -0.000057 df H 33.494218 22.085470 7.350441 -0.000295 -0.000042 -0.000048 df H 30.817441 20.978212 5.597034 -0.000047 0.000126 0.000100 df H 33.680287 19.137442 5.700948 0.000206 0.000098 0.000219 df H 22.418702 15.136500 4.445375 -0.000247 0.000087 -0.000157 df H 20.144159 16.491933 2.337514 -0.000088 -0.000105 -0.000129 df H 21.325779 13.363893 1.769342 0.000203 -0.000076 0.000115 df H 18.190630 3.566015 8.255642 0.000284 -0.000108 0.000249 df H 21.090921 1.853643 8.595273 0.000086 -0.000016 0.000170 df H 20.391138 3.415953 5.664482 0.000330 -0.000101 0.000093 df H 24.478762 4.858217 17.858341 -0.000040 -0.000008 0.000194 df H 22.449739 2.165857 17.513713 0.000045 -0.000088 -0.000165 df H 22.606818 3.779687 20.492322 -0.000234 -0.000278 0.000010 df H 18.151511 16.111704 24.079548 -0.000024 0.000020 0.000082 df H 18.113882 12.794170 24.781045 -0.000103 -0.000018 0.000104 df H 16.550134 13.970906 22.002739 -0.000020 -0.000013 -0.000017 df binding energy -20.8364584Ha -566.98912eV -13075.336kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6203289Ha Electrostatic = -0.4740835Ha Exchange-correlation = 7.3449391Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929075Ha ===================== Total DFT-D energy = -18979.0188684Ha Total Energy Binding E Time Iter Ef -18979.018868Ha -20.8364584Ha 26.3m 15 Df binding energy extrapolated to T=0K -20.8364584 Ha -566.98912 eV Evaluating last optimization step: Predicted energy change = -0.000143 Ha Actual energy change = -0.000192 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.318856 9.842621 9.381336 2 S 6.967614 10.209022 11.353616 3 Au 8.932763 11.217904 4.683295 4 S 7.777499 11.907495 2.664390 5 Au 9.523236 12.893760 7.067446 6 Au 11.677673 14.291581 8.277328 7 Au 7.027312 13.513655 5.805630 8 Au 7.729098 8.163862 7.004216 9 Au 5.409772 9.379121 8.155734 10 Au 8.493577 5.679172 5.807312 11 Au 12.310249 11.896937 7.124927 12 Au 14.242111 10.735915 8.736094 13 Au 11.598997 13.981403 5.466526 14 Au 14.544431 10.863838 5.942725 15 Au 7.227799 11.074522 7.016145 16 S 3.780694 7.864931 9.096109 17 S 16.617944 9.932878 5.104252 18 Au 12.738015 8.977487 7.102379 19 Au 10.634317 11.496621 9.430778 20 S 11.650072 12.459540 11.406822 21 Au 11.652508 10.383109 4.741166 22 S 12.849847 11.020804 2.724766 23 Au 12.849511 6.415891 8.269806 24 S 11.292064 15.425774 3.574335 25 S 11.233906 16.412295 9.342050 26 Au 10.469062 7.077624 7.080483 27 S 14.872439 5.621148 9.342404 28 Au 12.668032 6.682583 5.449129 29 S 14.113961 6.291387 3.573235 30 S 15.702300 10.082609 10.528762 31 Au 8.463746 5.962918 8.625481 32 S 7.124631 4.791934 10.238766 33 S 6.688588 4.339951 4.922182 34 S 6.818912 15.748748 4.899156 35 Au 10.914685 8.676760 9.429886 36 S 11.206789 7.321148 11.409942 37 Au 9.563809 8.458268 4.688242 38 S 9.591063 7.116460 2.664701 39 Au 7.202627 13.350379 8.611936 40 Au 5.788206 9.406789 5.351821 41 S 4.714788 8.340414 3.480815 42 S 6.937615 14.895322 10.436128 43 Au 5.460654 6.334948 9.655100 44 Au 5.731592 6.359521 4.217046 45 Au 9.088794 15.642534 9.880848 46 Au 9.052731 15.578306 4.230023 47 Au 15.265454 7.871104 9.890650 48 Au 15.362349 8.112815 4.342712 49 Au 10.521640 5.223971 3.715796 50 S 11.571688 3.347319 4.682803 51 Au 10.991169 3.485823 6.955250 52 Au 10.934788 5.288120 10.242917 53 S 10.585365 3.174426 9.252538 54 Au 13.962498 12.802142 3.786140 55 S 15.037396 14.684074 4.709071 56 Au 15.170751 14.167010 6.994604 57 Au 13.581285 13.244032 10.294867 58 S 15.598738 13.966025 9.297655 59 Au 5.655135 12.004436 3.684501 60 S 3.485148 11.993330 4.615272 61 Au 3.822842 12.356362 6.914404 62 Au 5.342094 11.491260 10.217710 63 S 3.704939 12.863243 9.207912 64 Au 10.002673 10.009726 7.063450 65 C 2.959861 8.203151 4.022005 66 C 7.185676 3.496537 3.366042 67 C 3.174640 8.488189 10.714961 68 C 6.702273 3.234661 9.354205 69 C 2.070878 12.184558 9.698423 70 C 2.656613 13.536360 4.061506 71 C 7.684731 10.360697 1.675874 72 C 7.913158 11.459372 12.309813 73 C 5.780896 16.152000 9.750143 74 C 12.081480 16.543441 10.967521 75 C 12.071571 17.012749 4.082789 76 C 5.862201 15.738896 3.330417 77 C 11.561909 11.862335 1.722920 78 C 16.776825 14.656931 4.125407 79 C 15.813361 15.715720 9.821364 80 C 12.247629 10.998746 12.346112 81 C 17.368543 10.471829 9.847790 82 C 14.519451 4.857300 10.978705 83 C 15.066098 4.791501 4.043171 84 C 17.162200 10.799240 3.578077 85 C 11.004814 7.798745 1.708525 86 C 10.682413 1.855226 4.087981 87 C 12.002555 2.122511 9.754175 88 C 9.617036 7.517775 12.310454 89 H 2.468218 7.451107 3.392041 90 H 2.499183 9.187260 3.871376 91 H 2.892582 7.916901 5.077077 92 H 6.279987 3.294221 2.779908 93 H 7.660172 2.547778 3.644547 94 H 7.886414 4.107383 2.786109 95 H 3.999357 8.846278 11.339892 96 H 2.647558 7.666201 11.216151 97 H 2.476064 9.309555 10.517944 98 H 7.585563 2.586183 9.412109 99 H 6.448294 3.424629 8.305199 100 H 5.853775 2.769385 9.872609 101 H 1.991635 12.249838 10.790642 102 H 1.958751 11.146851 9.368298 103 H 1.298975 12.807400 9.228870 104 H 1.653142 13.551900 4.504648 105 H 2.583150 13.504289 2.967312 106 H 3.217830 14.419685 4.379125 107 H 7.384451 9.505436 2.289478 108 H 8.683679 10.178434 1.260498 109 H 6.965902 10.511362 0.860693 110 H 8.242231 12.290806 11.678581 111 H 8.790799 10.956380 12.735037 112 H 7.270472 11.826546 13.119355 113 H 5.802023 17.027784 10.411356 114 H 4.781639 15.699846 9.749895 115 H 6.060353 16.436809 8.729712 116 H 11.601598 17.357051 11.526009 117 H 13.133511 16.791301 10.782330 118 H 12.015054 15.609220 11.534390 119 H 11.794559 17.280280 5.108341 120 H 11.736429 17.790874 3.386000 121 H 13.157446 16.874524 4.013614 122 H 4.797754 15.701785 3.590747 123 H 6.122162 14.875768 2.707838 124 H 6.076071 16.672970 2.795517 125 H 10.863299 11.091829 1.376336 126 H 12.050576 12.337435 0.862144 127 H 11.018162 12.609863 2.310231 128 H 16.763730 14.720374 3.030363 129 H 17.287747 13.744130 4.444246 130 H 17.281317 15.535612 4.545955 131 H 14.991794 16.337947 9.451921 132 H 16.768751 16.070779 9.414825 133 H 15.842310 15.736706 10.917657 134 H 11.367416 10.493905 12.762279 135 H 12.897401 11.350776 13.156594 136 H 12.795263 10.301214 11.704319 137 H 17.490877 11.560980 9.902582 138 H 17.462580 10.136319 8.809484 139 H 18.117136 9.975472 10.478641 140 H 14.200792 3.822337 10.807516 141 H 13.733043 5.399083 11.514413 142 H 15.449935 4.866901 11.559911 143 H 15.375505 4.826131 5.093143 144 H 15.946721 4.732534 3.390595 145 H 14.410053 3.928342 3.878094 146 H 17.724377 11.687127 3.889686 147 H 16.307887 11.101192 2.961823 148 H 17.822840 10.127098 3.016812 149 H 11.863466 8.009891 2.352391 150 H 10.659830 8.727155 1.236959 151 H 11.285116 7.071867 0.936295 152 H 9.626067 1.887054 4.368698 153 H 11.160835 0.980906 4.548423 154 H 10.790526 1.807645 2.997515 155 H 12.953603 2.570858 9.450227 156 H 11.879890 1.146122 9.267858 157 H 11.963013 2.000124 10.844070 158 H 9.605366 8.525947 12.742348 159 H 9.585454 6.770383 13.113564 160 H 8.757954 7.393085 11.643348 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000134 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.268944 Norm of Displacement of Cartesian Coordinates: 0.327479 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 58 -18979.0188684 -0.0001919 0.000892 0.076434 Step 58 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.191917E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.891825E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.764340E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.625390Ha -20.4429800Ha 1.47E-02 26.4m 1 Ef -18978.619161Ha -20.4367507Ha 1.14E-02 26.4m 2 Ef -18978.626958Ha -20.4445482Ha 2.49E-03 26.4m 3 Ef -18978.626260Ha -20.4438504Ha 1.21E-03 26.4m 4 Ef -18978.626155Ha -20.4437452Ha 8.26E-04 26.4m 5 Ef -18978.626115Ha -20.4437052Ha 5.44E-04 26.5m 6 Ef -18978.626116Ha -20.4437057Ha 9.15E-05 26.5m 7 Ef -18978.626137Ha -20.4437266Ha 3.80E-05 26.5m 8 Ef -18978.626141Ha -20.4437308Ha 1.89E-05 26.5m 9 Ef -18978.626142Ha -20.4437323Ha 1.07E-05 26.5m 10 Ef -18978.626143Ha -20.4437331Ha 6.40E-06 26.6m 11 Ef -18978.626144Ha -20.4437341Ha 2.58E-06 26.6m 12 Ef -18978.626145Ha -20.4437346Ha 1.16E-06 26.6m 13 Ef -18978.626145Ha -20.4437348Ha 6.88E-07 26.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17083Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11496Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.713624 18.600897 17.732819 -0.001375 0.000342 0.001075 df S 13.153365 19.285402 21.454753 0.001829 0.000379 -0.000828 df Au 16.873565 21.192951 8.851503 -0.001135 -0.000463 -0.000809 df S 14.699500 22.504063 5.033946 0.001086 -0.000526 0.001663 df Au 17.993896 24.353740 13.360768 0.000131 -0.000022 0.000610 df Au 22.060130 27.003731 15.646438 -0.000226 -0.003091 -0.000438 df Au 13.277253 25.537812 10.973920 0.000384 -0.003320 -0.000154 df Au 14.606435 15.429909 13.235805 -0.000365 -0.000069 -0.000550 df Au 10.221961 17.713084 15.415104 0.001291 0.002190 0.000602 df Au 16.044129 10.738237 10.971111 0.001985 0.001826 -0.000637 df Au 23.266910 22.480669 13.471518 -0.001685 -0.000628 0.000907 df Au 26.914337 20.279821 16.516760 0.004136 0.002062 0.000047 df Au 21.910338 26.416294 10.333812 0.002075 0.002767 -0.000238 df Au 27.485681 20.519113 11.235703 -0.002890 0.000457 -0.000363 df Au 13.647924 20.926400 13.258874 0.002278 -0.001306 -0.000580 df S 7.152095 14.844884 17.191541 0.001465 -0.001351 0.000924 df S 31.405971 18.753631 9.659375 -0.000441 -0.000668 -0.000684 df Au 24.060411 16.968526 13.430740 0.000043 -0.001786 -0.000229 df Au 20.093717 21.721803 17.827201 0.000831 0.000229 0.000476 df S 22.018678 23.540783 21.557675 -0.000536 -0.000935 -0.001663 df Au 22.015960 19.618973 8.961236 0.000479 0.000635 -0.001094 df S 24.294789 20.802525 5.156071 -0.000256 0.000382 0.000400 df Au 24.275117 12.131101 15.634029 -0.002319 0.003014 -0.000468 df S 21.332876 29.135778 6.752171 -0.000682 0.000304 0.000681 df S 21.226473 31.012296 17.663007 -0.000503 -0.000335 0.000527 df Au 19.778497 13.372728 13.381097 -0.000363 0.001558 0.000422 df S 28.105089 10.647183 17.662604 0.000133 -0.000728 0.000401 df Au 23.934579 12.642886 10.296872 0.001905 -0.002829 -0.000857 df S 26.646310 11.905339 6.735374 -0.000348 0.000629 0.000395 df S 29.680362 19.073208 19.909872 -0.000444 -0.000163 0.000695 df Au 15.986269 11.266917 16.293624 -0.000598 -0.003650 0.001233 df S 13.467290 9.041780 19.342691 -0.000659 0.000380 -0.001098 df S 12.633070 8.208891 9.294004 -0.000750 -0.000151 0.000027 df S 12.886452 29.764891 9.265615 0.001344 0.000046 -0.000603 df Au 20.620327 16.400732 17.829405 0.000102 -0.000896 0.000735 df S 21.184517 13.840388 21.567850 -0.001042 0.001000 -0.000945 df Au 18.065934 15.987029 8.856480 0.000296 0.000271 -0.000958 df S 18.135750 13.456221 5.027744 0.000505 0.000991 0.001487 df Au 13.614046 25.231591 16.273119 -0.002962 0.002317 -0.000201 df Au 10.936624 17.774790 10.115980 -0.003676 0.001118 -0.000078 df S 8.906847 15.773733 6.572138 0.000115 0.000203 -0.000667 df S 13.105426 28.146157 19.723451 0.000405 0.000027 0.000282 df Au 10.335207 11.965303 18.238347 0.000167 -0.000017 -0.000116 df Au 10.824832 12.026348 7.961704 0.000142 0.000020 0.000411 df Au 17.171781 29.557463 18.677253 0.000119 0.000206 -0.000061 df Au 17.106296 29.433378 8.002902 0.000063 0.000068 -0.000014 df Au 28.850936 14.895490 18.701093 -0.000228 0.000243 -0.000187 df Au 29.021852 15.330514 8.202330 0.000156 -0.000543 0.000247 df Au 19.880588 9.879769 7.024254 -0.001030 -0.001725 -0.001604 df S 21.856175 6.330842 8.852583 0.000911 0.001037 0.001042 df Au 20.775614 6.603995 13.146392 -0.000248 -0.000109 -0.000103 df Au 20.665523 10.000137 19.361815 0.001617 -0.000848 0.000068 df S 20.010891 6.009272 17.482924 -0.000212 0.000183 0.000581 df Au 26.389543 24.176621 7.154078 0.001026 -0.000020 -0.000367 df S 28.417518 27.735193 8.894003 -0.000426 -0.000041 0.000155 df Au 28.666116 26.768076 13.215370 -0.000175 0.000138 -0.000281 df Au 25.664999 25.027863 19.453987 0.000036 0.002412 0.001597 df S 29.472978 26.404509 17.569129 0.000225 -0.001468 -0.000927 df Au 10.687820 22.691627 6.960530 -0.000678 0.001886 -0.001588 df S 6.584587 22.679941 8.714912 0.000152 -0.001159 0.000502 df Au 7.224942 23.364240 13.060035 -0.000008 -0.000232 0.000118 df Au 10.089320 21.711061 19.301931 -0.001665 -0.001114 0.000510 df S 6.999067 24.307901 17.396970 0.000310 0.000889 0.000010 df Au 18.896293 18.916770 13.352002 -0.000089 0.000149 0.001133 df C 5.588909 15.517505 7.585700 0.000037 -0.000048 0.000211 df C 13.574695 6.618850 6.353629 0.000247 0.000332 0.000246 df C 6.020906 16.015138 20.257677 -0.000126 -0.000083 -0.000579 df C 12.654036 6.109775 17.663035 0.000165 0.000206 0.000311 df C 3.917632 23.001825 18.311495 0.000535 0.000394 0.000112 df C 5.019483 25.595582 7.662654 -0.000141 -0.000001 0.000029 df C 14.512185 19.589715 3.149631 -0.000401 -0.000261 -0.000458 df C 14.944352 21.637903 23.268796 -0.000462 -0.000047 -0.000601 df C 10.923880 30.528102 18.431514 0.000033 0.000189 -0.000138 df C 22.828186 31.245304 20.735991 0.000482 -0.000119 -0.000462 df C 22.814320 32.130981 7.707162 0.000412 -0.000375 -0.000340 df C 11.080287 29.749576 6.300055 -0.000162 0.000012 0.000341 df C 21.854221 22.378327 3.255368 0.000015 -0.000260 -0.000196 df C 31.706517 27.670487 7.797012 -0.000454 0.000055 0.000033 df C 29.866676 29.716977 18.546997 0.000325 0.000247 -0.000055 df C 23.157724 20.785719 23.339948 -0.000150 -0.000291 0.000848 df C 32.827008 19.812395 18.621941 -0.000031 -0.000200 -0.000282 df C 27.445168 9.204189 20.755252 0.000446 -0.000234 -0.000055 df C 28.442941 9.060729 7.604618 -0.000279 0.000175 -0.000007 df C 32.453241 20.393146 6.784311 0.000198 -0.000253 -0.000102 df C 20.806789 14.737935 3.217626 0.000292 0.000134 -0.000020 df C 20.163209 3.514396 7.736245 -0.000348 0.000197 -0.000888 df C 22.696152 4.033567 18.431805 -0.000830 0.000797 -0.000581 df C 18.193722 14.209464 23.288359 0.000530 0.000052 -0.000486 df H 4.659816 14.100268 6.390353 -0.000042 -0.000031 -0.000016 df H 4.721084 17.379073 7.304047 -0.000028 -0.000050 -0.000069 df H 5.455074 14.972675 9.578155 -0.000011 0.000046 0.000022 df H 11.867219 6.254825 5.233155 -0.000150 -0.000042 -0.000054 df H 14.455538 4.817347 6.878113 0.000014 -0.000086 0.000066 df H 14.913179 7.766736 5.268294 -0.000116 -0.000048 -0.000059 df H 7.583077 16.696321 21.431235 0.000010 0.000044 -0.000067 df H 5.035539 14.458214 21.210453 0.000066 0.000023 0.000074 df H 4.693957 17.564296 19.894526 -0.000072 -0.000049 -0.000126 df H 14.317972 4.876016 17.761387 -0.000034 -0.000003 0.000094 df H 12.168978 6.477198 15.683614 0.000123 0.000001 -0.000042 df H 11.050742 5.231937 18.644080 -0.000014 -0.000039 0.000079 df H 3.764551 23.106280 20.376324 -0.000017 -0.000027 -0.000032 df H 3.717868 21.045163 17.670720 -0.000063 -0.000007 0.000016 df H 2.452276 24.177511 17.432706 -0.000056 -0.000002 -0.000113 df H 3.122729 25.624879 8.498442 0.000008 -0.000015 0.000040 df H 4.883387 25.531297 5.594814 -0.000067 -0.000078 -0.000077 df H 6.078245 27.266891 8.261166 0.000023 0.000012 -0.000051 df H 13.944440 17.971011 4.305505 0.000221 -0.000032 0.000043 df H 16.396732 19.245301 2.356862 0.000101 -0.000100 0.000106 df H 13.149048 19.887911 1.616640 -0.000063 -0.000083 0.000111 df H 15.557825 23.219667 22.084857 0.000215 0.000028 -0.000020 df H 16.608997 20.683117 24.054071 0.000005 -0.000032 0.000228 df H 13.740197 22.317869 24.813358 0.000133 -0.000171 0.000204 df H 10.971954 32.182472 19.681041 -0.000095 -0.000091 0.000072 df H 9.032798 29.679578 18.434833 -0.000024 0.000020 -0.000000 df H 11.451182 31.064468 16.502695 0.000025 -0.000019 0.000043 df H 21.913722 32.767125 21.807833 -0.000085 -0.000110 0.000096 df H 24.811833 31.733187 20.387911 -0.000084 0.000161 0.000047 df H 22.714722 29.469483 21.791350 -0.000264 0.000090 0.000094 df H 22.287625 32.644524 9.642342 -0.000094 0.000101 -0.000011 df H 22.189712 33.600560 6.384655 -0.000098 0.000034 0.000080 df H 24.865883 31.863982 7.582714 -0.000128 -0.000037 0.000052 df H 9.068392 29.691832 6.792645 -0.000042 -0.000159 0.000050 df H 11.562301 28.113590 5.126395 0.000099 0.000066 -0.000129 df H 11.495690 31.510006 5.284621 0.000032 0.000062 -0.000048 df H 20.516728 20.918362 2.646735 0.000010 0.000006 0.000449 df H 22.764334 23.237940 1.600937 0.000123 -0.000063 -0.000393 df H 20.850101 23.817663 4.352553 -0.000222 0.000052 0.000352 df H 31.685795 27.788886 5.727604 -0.000088 0.000055 0.000014 df H 32.661397 25.940227 8.401469 -0.000003 0.000050 -0.000085 df H 32.667147 29.326528 8.592353 0.000018 0.000087 -0.000061 df H 28.307702 30.884392 17.848751 -0.000013 -0.000047 0.000014 df H 31.667420 30.391597 17.771494 0.000137 -0.000179 0.000214 df H 29.926639 29.764184 20.618363 -0.000288 -0.000081 -0.000009 df H 21.498996 19.832951 24.136727 0.000132 -0.000165 -0.000331 df H 24.392477 21.459713 24.861503 0.000204 -0.000099 -0.000328 df H 24.188526 19.466931 22.124945 0.000079 0.000101 0.000017 df H 33.054608 21.871160 18.722597 0.000038 0.000023 0.000092 df H 33.005881 19.177427 16.659953 -0.000012 -0.000001 0.000023 df H 34.243686 18.877508 19.813912 0.000040 0.000168 0.000131 df H 26.841815 7.248348 20.434165 -0.000229 0.000101 -0.000009 df H 25.963339 10.228685 21.773603 0.000027 0.000061 0.000093 df H 29.206305 9.223084 21.848910 -0.000166 0.000143 -0.000057 df H 29.034787 9.118534 9.586893 -0.000009 -0.000047 0.000033 df H 30.102284 8.950954 6.364834 0.000113 -0.000028 0.000057 df H 27.197087 7.434391 7.292125 0.000036 -0.000043 -0.000027 df H 33.549062 22.047111 7.381257 -0.000265 -0.000020 -0.000067 df H 30.845812 20.999075 5.628103 0.000022 0.000078 0.000122 df H 33.675101 19.108746 5.710208 0.000127 0.000132 0.000228 df H 22.425645 15.153837 4.435422 -0.000049 0.000133 -0.000007 df H 20.151203 16.482748 2.309949 -0.000087 -0.000028 -0.000100 df H 21.346062 13.353544 1.772594 0.000193 -0.000057 0.000178 df H 18.168582 3.581230 8.272135 0.000245 -0.000133 0.000287 df H 21.064629 1.860016 8.605942 0.000117 -0.000132 0.000247 df H 20.363287 3.423763 5.675354 0.000395 -0.000021 0.000135 df H 24.490767 4.887517 17.858204 0.000045 0.000020 0.000354 df H 22.474734 2.184289 17.518492 0.000126 -0.000117 -0.000081 df H 22.626065 3.807464 20.492549 -0.000050 -0.000198 0.000101 df H 18.171023 16.117638 24.097965 -0.000052 0.000014 0.000115 df H 18.150559 12.804707 24.813256 -0.000079 0.000055 0.000113 df H 16.559648 13.964300 22.043152 -0.000104 0.000031 0.000029 df binding energy -20.8366370Ha -566.99398eV -13075.448kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6313444Ha Electrostatic = -0.4646958Ha Exchange-correlation = 7.3463831Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929022Ha ===================== Total DFT-D energy = -18979.0190470Ha Total Energy Binding E Time Iter Ef -18979.019047Ha -20.8366370Ha 26.7m 15 Df binding energy extrapolated to T=0K -20.8366370 Ha -566.99398 eV Evaluating last optimization step: Predicted energy change = -0.000134 Ha Actual energy change = -0.000179 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.315292 9.843171 9.383804 2 S 6.960461 10.205395 11.353366 3 Au 8.929106 11.214827 4.684014 4 S 7.778640 11.908637 2.663849 5 Au 9.521960 12.887444 7.070214 6 Au 11.673718 14.289759 8.279738 7 Au 7.026020 13.514028 5.807148 8 Au 7.729392 8.165156 7.004086 9 Au 5.409229 9.373360 8.157322 10 Au 8.490188 5.682430 5.805662 11 Au 12.312318 11.896258 7.128820 12 Au 14.242454 10.731619 8.740293 13 Au 11.594451 13.978901 5.468418 14 Au 14.544796 10.858247 5.945678 15 Au 7.222170 11.073774 7.016294 16 S 3.784726 7.855574 9.097372 17 S 16.619324 9.923994 5.111521 18 Au 12.732221 8.979357 7.107241 19 Au 10.633137 11.494683 9.433748 20 S 11.651783 12.457246 11.407830 21 Au 11.650344 10.381913 4.742082 22 S 12.856249 11.008222 2.728475 23 Au 12.845839 6.419502 8.273172 24 S 11.288872 15.417990 3.573095 25 S 11.232566 16.411000 9.346861 26 Au 10.466330 7.076543 7.080971 27 S 14.872573 5.634247 9.346648 28 Au 12.665634 6.690327 5.448870 29 S 14.100620 6.300034 3.564206 30 S 15.706171 10.093107 10.535851 31 Au 8.459569 5.962195 8.622215 32 S 7.126583 4.784704 10.235712 33 S 6.685132 4.343958 4.918175 34 S 6.819217 15.750902 4.903152 35 Au 10.911807 8.678893 9.434915 36 S 11.210364 7.324018 11.413215 37 Au 9.560080 8.459971 4.686647 38 S 9.597025 7.120726 2.660568 39 Au 7.204243 13.351983 8.611364 40 Au 5.787412 9.406014 5.353146 41 S 4.713300 8.347100 3.477826 42 S 6.935093 14.894305 10.437201 43 Au 5.469156 6.331766 9.651318 44 Au 5.728254 6.364070 4.213152 45 Au 9.086915 15.641136 9.883577 46 Au 9.052262 15.575473 4.234953 47 Au 15.267258 7.882354 9.896192 48 Au 15.357703 8.112559 4.340486 49 Au 10.520354 5.228148 3.717075 50 S 11.565790 3.350137 4.684585 51 Au 10.993981 3.494683 6.956771 52 Au 10.935724 5.291845 10.245831 53 S 10.589307 3.179970 9.251565 54 Au 13.964745 12.793717 3.785775 55 S 15.037903 14.676832 4.706503 56 Au 15.169455 14.165056 6.993273 57 Au 13.581333 13.244175 10.294607 58 S 15.596428 13.972664 9.297183 59 Au 5.655751 12.007892 3.683354 60 S 3.484413 12.001708 4.611733 61 Au 3.823275 12.363824 6.911073 62 Au 5.339038 11.488999 10.214142 63 S 3.703747 12.863187 9.206080 64 Au 9.999488 10.010324 7.065575 65 C 2.957523 8.211510 4.014180 66 C 7.183419 3.502544 3.362196 67 C 3.186126 8.474846 10.719901 68 C 6.696227 3.233154 9.346875 69 C 2.073121 12.172042 9.690026 70 C 2.656196 13.544599 4.054902 71 C 7.679518 10.366431 1.666713 72 C 7.908210 11.450285 12.313317 73 C 5.780668 16.154776 9.753537 74 C 12.080156 16.534303 10.973014 75 C 12.072818 17.002983 4.078455 76 C 5.863435 15.742798 3.333846 77 C 11.564756 11.842101 1.722666 78 C 16.778366 14.642591 4.126001 79 C 15.804764 15.725547 9.814648 80 C 12.254540 10.999329 12.350969 81 C 17.371305 10.484268 9.854307 82 C 14.523357 4.870647 10.983206 83 C 15.051356 4.794731 4.024190 84 C 17.173515 10.791588 3.590103 85 C 11.010479 7.798979 1.702695 86 C 10.669910 1.859738 4.093845 87 C 12.010286 2.134472 9.753691 88 C 9.627703 7.519325 12.323669 89 H 2.465869 7.461541 3.381629 90 H 2.498290 9.196609 3.865135 91 H 2.886701 7.923198 5.068541 92 H 6.279862 3.309911 2.769266 93 H 7.649541 2.549230 3.639741 94 H 7.891714 4.109980 2.787861 95 H 4.012792 8.835312 11.340921 96 H 2.664693 7.650957 11.224088 97 H 2.483935 9.294625 10.527730 98 H 7.576745 2.580276 9.398921 99 H 6.439546 3.427586 8.299411 100 H 5.847801 2.768622 9.866023 101 H 1.992115 12.227317 10.782686 102 H 1.967411 11.136620 9.350943 103 H 1.297689 12.794188 9.224991 104 H 1.652477 13.560102 4.497182 105 H 2.584177 13.510580 2.960648 106 H 3.216469 14.429017 4.371621 107 H 7.379080 9.509849 2.278375 108 H 8.676777 10.184175 1.247198 109 H 6.958177 10.524229 0.855489 110 H 8.232846 12.287319 11.686803 111 H 8.789103 10.945034 12.728866 112 H 7.270999 11.810108 13.130664 113 H 5.806108 17.030231 10.414758 114 H 4.779951 15.705757 9.755294 115 H 6.059705 16.438609 8.732850 116 H 11.596242 17.339616 11.540208 117 H 13.129857 16.792479 10.788818 118 H 12.020113 15.594579 11.531486 119 H 11.794103 17.274738 5.102508 120 H 11.742290 17.780650 3.378614 121 H 13.158458 16.861693 4.012599 122 H 4.798787 15.712241 3.594513 123 H 6.118506 14.877071 2.712771 124 H 6.083257 16.674377 2.796501 125 H 10.856985 11.069521 1.400592 126 H 12.046367 12.296988 0.847179 127 H 11.033398 12.603765 2.303272 128 H 16.767401 14.705245 3.030917 129 H 17.283667 13.726977 4.445866 130 H 17.286710 15.518930 4.546877 131 H 14.979791 16.343316 9.445152 132 H 16.757677 16.082540 9.404270 133 H 15.836495 15.750528 10.910768 134 H 11.376779 10.495145 12.772606 135 H 12.907943 11.355991 13.156141 136 H 12.800017 10.301456 11.708017 137 H 17.491745 11.573720 9.907571 138 H 17.465960 10.148258 8.816067 139 H 18.120978 9.989547 10.485071 140 H 14.204077 3.835660 10.813295 141 H 13.739207 5.412787 11.522094 142 H 15.455311 4.880646 11.561945 143 H 15.364548 4.825320 5.073165 144 H 15.929442 4.736641 3.368125 145 H 14.392079 3.934110 3.858827 146 H 17.753399 11.666829 3.905993 147 H 16.322901 11.112232 2.978264 148 H 17.820096 10.111913 3.021712 149 H 11.867140 8.019065 2.347124 150 H 10.663557 8.722295 1.222372 151 H 11.295849 7.066391 0.938017 152 H 9.614399 1.895105 4.377425 153 H 11.146922 0.984278 4.554069 154 H 10.775788 1.811777 3.003268 155 H 12.959956 2.586363 9.450155 156 H 11.893117 1.155876 9.270386 157 H 11.973198 2.014823 10.844190 158 H 9.615691 8.529087 12.752094 159 H 9.604862 6.775959 13.130610 160 H 8.762988 7.389589 11.664733 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000139 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.198041 Norm of Displacement of Cartesian Coordinates: 0.281758 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 59 -18979.0190470 -0.0001786 0.000904 0.050733 Step 59 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.178579E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.904366E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.507329E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.625797Ha -20.4433870Ha 1.46E-02 26.8m 1 Ef -18978.619313Ha -20.4369026Ha 1.14E-02 26.8m 2 Ef -18978.627113Ha -20.4447030Ha 2.49E-03 26.8m 3 Ef -18978.626414Ha -20.4440043Ha 1.21E-03 26.9m 4 Ef -18978.626308Ha -20.4438976Ha 8.28E-04 26.9m 5 Ef -18978.626267Ha -20.4438571Ha 5.45E-04 26.9m 6 Ef -18978.626267Ha -20.4438573Ha 9.14E-05 26.9m 7 Ef -18978.626288Ha -20.4438780Ha 3.81E-05 26.9m 8 Ef -18978.626292Ha -20.4438822Ha 1.90E-05 26.9m 9 Ef -18978.626294Ha -20.4438837Ha 1.08E-05 27.0m 10 Ef -18978.626295Ha -20.4438845Ha 6.42E-06 27.0m 11 Ef -18978.626295Ha -20.4438854Ha 2.58E-06 27.0m 12 Ef -18978.626296Ha -20.4438859Ha 1.16E-06 27.0m 13 Ef -18978.626296Ha -20.4438861Ha 6.87E-07 27.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17086Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11493Ha -3.127eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.711185 18.599995 17.738329 -0.001072 0.000376 0.001016 df S 13.147249 19.287409 21.461051 0.001528 0.000610 -0.000789 df Au 16.871871 21.188313 8.854492 -0.000789 -0.000719 -0.000533 df S 14.702380 22.501553 5.031527 0.000999 -0.000620 0.001608 df Au 17.989532 24.346498 13.363693 0.000094 -0.000153 0.000671 df Au 22.047976 27.004132 15.650110 -0.000336 -0.003000 -0.000266 df Au 13.274373 25.537347 10.974496 0.000389 -0.003160 -0.000128 df Au 14.606632 15.429508 13.240273 -0.000340 -0.000147 -0.000509 df Au 10.222165 17.701634 15.422420 0.001184 0.002018 0.000752 df Au 16.041877 10.741680 10.972918 0.002007 0.001952 -0.000331 df Au 23.266997 22.480440 13.476386 -0.001547 -0.000816 0.001023 df Au 26.913690 20.276167 16.521597 0.004053 0.001937 -0.000001 df Au 21.897690 26.413362 10.333486 0.001895 0.003061 -0.000514 df Au 27.484732 20.512385 11.239638 -0.002805 0.000411 -0.000511 df Au 13.640081 20.923324 13.260361 0.002136 -0.001545 -0.000812 df S 7.161744 14.829219 17.203313 0.001551 -0.001550 0.000547 df S 31.407790 18.743509 9.673082 -0.000414 -0.000679 -0.000683 df Au 24.053611 16.972438 13.439716 0.000024 -0.001697 -0.000200 df Au 20.087207 21.720433 17.832007 0.000556 -0.000064 0.000366 df S 22.016723 23.539096 21.562300 -0.000420 -0.000866 -0.001699 df Au 22.010023 19.611576 8.964640 0.000278 0.000520 -0.001246 df S 24.293912 20.783463 5.160093 0.000080 0.000213 0.000774 df Au 24.273149 12.137883 15.645412 -0.002331 0.002940 -0.000261 df S 21.323992 29.119417 6.742150 -0.000654 0.000271 0.000531 df S 21.227639 31.013573 17.674735 -0.000386 -0.000226 0.000413 df Au 19.776348 13.370727 13.386163 -0.000544 0.001250 0.000354 df S 28.106458 10.667601 17.676749 0.000211 -0.000475 0.000547 df Au 23.933439 12.651899 10.303078 0.001782 -0.002653 -0.000769 df S 26.631543 11.914097 6.728124 -0.000592 0.000779 0.000145 df S 29.688224 19.089404 19.915058 -0.000349 -0.000306 0.000492 df Au 15.980106 11.267714 16.290430 -0.000706 -0.003466 0.000821 df S 13.477174 9.029082 19.345576 -0.000662 0.000451 -0.000954 df S 12.633120 8.215430 9.286375 -0.000589 -0.000159 -0.000041 df S 12.883782 29.768238 9.273986 0.001325 0.000120 -0.000501 df Au 20.618549 16.407245 17.840330 0.000148 -0.000426 0.000769 df S 21.183004 13.844401 21.580346 -0.001286 0.000974 -0.000718 df Au 18.055613 15.989117 8.857604 0.000034 0.000764 -0.000781 df S 18.138915 13.460474 5.023397 0.001103 0.001030 0.001272 df Au 13.615059 25.234907 16.270548 -0.002785 0.002394 -0.000300 df Au 10.937286 17.769616 10.122000 -0.003350 0.001154 0.000190 df S 8.909367 15.782280 6.568988 -0.000094 0.000144 -0.000513 df S 13.100557 28.149259 19.719274 0.000359 -0.000042 0.000188 df Au 10.354197 11.960370 18.242060 0.000221 0.000069 -0.000112 df Au 10.819680 12.029547 7.953119 0.000085 -0.000064 0.000323 df Au 17.169863 29.557585 18.679716 0.000056 0.000162 -0.000056 df Au 17.102139 29.423806 8.009156 0.000111 0.000074 0.000131 df Au 28.858106 14.910495 18.716306 -0.000227 0.000076 -0.000132 df Au 29.016421 15.330158 8.204971 0.000292 -0.000469 0.000252 df Au 19.877765 9.884814 7.023281 -0.001101 -0.001756 -0.001519 df S 21.848556 6.333873 8.849832 0.000722 0.001123 0.001377 df Au 20.780168 6.617855 13.141790 -0.000146 -0.000006 -0.000129 df Au 20.664300 10.008457 19.367346 0.001665 -0.000794 0.000140 df S 20.017222 6.022141 17.473907 -0.000266 0.000282 -0.000017 df Au 26.384154 24.159641 7.157542 0.000982 -0.000100 -0.000329 df S 28.410504 27.719101 8.896915 -0.000594 -0.000038 0.000150 df Au 28.657045 26.759163 13.220365 -0.000117 0.000081 -0.000245 df Au 25.661233 25.027966 19.457992 -0.000022 0.002387 0.001566 df S 29.466992 26.412125 17.574406 0.000256 -0.001519 -0.000910 df Au 10.689723 22.693139 6.955022 -0.000708 0.001764 -0.001611 df S 6.586575 22.694864 8.709018 0.000213 -0.001106 0.000622 df Au 7.229603 23.374115 13.053902 -0.000031 -0.000335 0.000283 df Au 10.090132 21.708389 19.298217 -0.001731 -0.001297 0.000464 df S 7.002501 24.304518 17.392408 0.000514 0.000977 -0.000067 df Au 18.891212 18.917059 13.357008 -0.000165 0.000324 0.001130 df C 5.587353 15.531909 7.564378 0.000248 -0.000052 0.000001 df C 13.578874 6.629426 6.346271 0.000137 0.000380 0.000475 df C 6.061177 15.989041 20.285198 0.000224 -0.000342 -0.000563 df C 12.638779 6.114941 17.648613 0.000013 0.000589 0.000347 df C 3.927584 22.976607 18.299758 0.000649 0.000255 0.000036 df C 5.023075 25.610285 7.650846 -0.000357 0.000110 -0.000037 df C 14.509835 19.596893 3.131240 -0.000363 -0.000473 -0.000908 df C 14.946030 21.638953 23.268298 -0.000416 -0.000291 -0.000434 df C 10.925968 30.537226 18.426031 -0.000039 0.000328 -0.000091 df C 22.827533 31.224630 20.750934 0.000405 -0.000381 -0.000396 df C 22.806224 32.113669 7.696292 0.000121 -0.000657 -0.000173 df C 11.082712 29.755889 6.304774 -0.000109 -0.000152 0.000285 df C 21.852721 22.359165 3.254948 -0.000061 0.000170 -0.000544 df C 31.702970 27.645914 7.808045 -0.000288 0.000117 0.000047 df C 29.857310 29.729955 18.537031 0.000248 0.000370 0.000015 df C 23.155071 20.789183 23.355462 0.000063 -0.000665 0.001065 df C 32.831857 19.828738 18.622368 -0.000083 -0.000106 0.000166 df C 27.446178 9.221380 20.766659 0.000290 -0.000126 -0.000282 df C 28.432426 9.064420 7.582802 0.000071 -0.000216 -0.000008 df C 32.463157 20.380571 6.799949 -0.000042 -0.000220 0.000096 df C 20.802882 14.734405 3.201854 -0.000215 -0.000188 -0.000391 df C 20.148328 3.519467 7.738130 -0.000285 -0.000026 -0.000676 df C 22.704848 4.051141 18.429459 -0.001006 0.000489 -0.000732 df C 18.198166 14.208078 23.309008 0.000801 -0.000212 -0.000385 df H 4.659633 14.122261 6.358930 -0.000051 -0.000032 -0.000022 df H 4.725639 17.397312 7.287951 -0.000060 -0.000015 0.000017 df H 5.441060 14.979028 9.553908 -0.000037 0.000048 0.000025 df H 11.876446 6.278405 5.214220 -0.000121 0.000039 -0.000170 df H 14.449331 4.822366 6.869079 0.000065 -0.000077 0.000099 df H 14.928260 7.774112 5.270877 -0.000153 -0.000081 -0.000088 df H 7.633810 16.665257 21.447634 -0.000033 0.000079 -0.000029 df H 5.084348 14.429065 21.242221 0.000073 -0.000007 0.000130 df H 4.731982 17.541588 19.942723 -0.000081 0.000027 -0.000091 df H 14.295410 4.869536 17.724652 -0.000023 -0.000084 -0.000004 df H 12.141988 6.499521 15.675538 0.000059 -0.000034 0.000015 df H 11.037172 5.237444 18.632465 0.000007 -0.000025 0.000022 df H 3.775285 23.066387 20.365467 -0.000039 -0.000052 0.000003 df H 3.738877 21.023519 17.645650 -0.000037 0.000047 0.000005 df H 2.455080 24.150957 17.430695 -0.000099 0.000063 -0.000076 df H 3.125188 25.639023 8.483486 0.000083 -0.000028 0.000023 df H 4.891343 25.542569 5.582892 -0.000028 -0.000102 -0.000086 df H 6.079428 27.283543 8.248776 0.000006 0.000120 -0.000062 df H 13.936654 17.975682 4.280948 0.000131 0.000058 0.000167 df H 16.393130 19.253190 2.335517 0.000080 -0.000029 0.000051 df H 13.147105 19.909638 1.601405 0.000034 0.000012 0.000219 df H 15.550593 23.222170 22.081317 0.000155 0.000081 -0.000096 df H 16.616604 20.683625 24.039366 -0.000006 -0.000044 0.000105 df H 13.752544 22.319202 24.821356 0.000157 -0.000022 0.000235 df H 10.984238 32.194472 19.670849 -0.000029 -0.000142 -0.000029 df H 9.031443 29.696297 18.434861 -0.000042 0.000007 0.000048 df H 11.453044 31.066739 16.495407 0.000063 -0.000027 0.000097 df H 21.912680 32.735837 21.837816 0.000045 -0.000006 0.000205 df H 24.809334 31.721427 20.404655 -0.000145 0.000285 -0.000013 df H 22.719589 29.438378 21.789333 -0.000274 0.000056 0.000041 df H 22.273425 32.631843 9.628547 -0.000088 0.000080 0.000006 df H 22.190162 33.581975 6.367723 0.000014 0.000089 -0.000042 df H 24.858339 31.845550 7.580302 -0.000087 0.000043 0.000072 df H 9.069849 29.711021 6.795069 -0.000031 -0.000173 0.000107 df H 11.556699 28.114514 5.135410 0.000092 0.000096 -0.000169 df H 11.510096 31.511464 5.285286 0.000037 0.000162 -0.000098 df H 20.504664 20.902321 2.661551 -0.000057 -0.000028 0.000397 df H 22.759253 23.202855 1.591793 -0.000167 -0.000183 -0.000195 df H 20.861855 23.811187 4.346279 -0.000107 -0.000031 0.000261 df H 31.687951 27.763312 5.738531 -0.000108 0.000033 0.000014 df H 32.649191 25.911968 8.415586 -0.000049 0.000020 -0.000084 df H 32.666381 29.299179 8.605828 0.000030 0.000102 -0.000050 df H 28.290204 30.891281 17.846756 0.000026 -0.000003 0.000004 df H 31.648944 30.406127 17.742323 0.000081 -0.000192 0.000189 df H 29.937008 29.786288 20.607586 -0.000147 -0.000049 -0.000027 df H 21.495610 19.844695 24.160578 0.000132 -0.000087 -0.000269 df H 24.391656 21.470854 24.871795 0.000058 -0.000023 -0.000317 df H 24.181180 19.464543 22.143264 0.000011 0.000218 -0.000041 df H 33.058345 21.887797 18.718198 -0.000020 0.000021 -0.000061 df H 33.008358 19.191875 16.660384 0.000033 -0.000004 -0.000071 df H 34.250855 18.894175 19.811535 0.000008 0.000075 0.000024 df H 26.849614 7.263684 20.443434 -0.000150 0.000059 -0.000014 df H 25.962014 10.241309 21.786365 0.000062 0.000108 0.000177 df H 29.206416 9.243108 21.862045 -0.000145 0.000136 -0.000028 df H 29.032559 9.119981 9.562592 -0.000021 0.000007 0.000058 df H 30.085557 8.958198 6.334705 0.000104 0.000022 0.000048 df H 27.183060 7.440189 7.273441 -0.000023 -0.000016 0.000006 df H 33.584886 22.018037 7.397211 -0.000058 0.000095 0.000006 df H 30.859080 21.007092 5.649958 0.000054 -0.000090 0.000015 df H 33.663652 19.083844 5.716055 0.000033 0.000093 0.000136 df H 22.427090 15.154189 4.413010 0.000168 0.000233 0.000198 df H 20.146029 16.477355 2.291510 -0.000044 -0.000003 -0.000053 df H 21.336317 13.345532 1.759287 0.000182 -0.000033 0.000196 df H 18.153831 3.590435 8.274720 0.000128 -0.000096 0.000148 df H 21.048724 1.862777 8.604291 0.000152 -0.000169 0.000196 df H 20.344494 3.431776 5.676609 0.000359 0.000094 0.000107 df H 24.498555 4.902997 17.849033 0.000118 0.000065 0.000446 df H 22.483570 2.195370 17.529936 0.000183 -0.000083 0.000010 df H 22.640322 3.841159 20.492269 0.000106 -0.000085 0.000155 df H 18.173060 16.117266 24.116374 -0.000070 0.000020 0.000087 df H 18.163522 12.805752 24.835648 -0.000052 0.000160 0.000021 df H 16.559622 13.958512 22.070397 -0.000144 0.000067 0.000055 df binding energy -20.8368303Ha -566.99924eV -13075.570kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6449971Ha Electrostatic = -0.4521081Ha Exchange-correlation = 7.3472967Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929441Ha ===================== Total DFT-D energy = -18979.0192403Ha Total Energy Binding E Time Iter Ef -18979.019240Ha -20.8368303Ha 27.2m 15 Df binding energy extrapolated to T=0K -20.8368303 Ha -566.99924 eV Evaluating last optimization step: Predicted energy change = -0.000139 Ha Actual energy change = -0.000193 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.314001 9.842693 9.386719 2 S 6.957225 10.206457 11.356699 3 Au 8.928210 11.212372 4.685596 4 S 7.780164 11.907309 2.662569 5 Au 9.519651 12.883612 7.071762 6 Au 11.667287 14.289971 8.281682 7 Au 7.024495 13.513782 5.807453 8 Au 7.729497 8.164944 7.006451 9 Au 5.409337 9.367301 8.161193 10 Au 8.488996 5.684252 5.806618 11 Au 12.312365 11.896137 7.131396 12 Au 14.242111 10.729685 8.742853 13 Au 11.587758 13.977349 5.468245 14 Au 14.544294 10.854687 5.947761 15 Au 7.218020 11.072146 7.017081 16 S 3.789832 7.847285 9.103601 17 S 16.620287 9.918638 5.118775 18 Au 12.728623 8.981427 7.111991 19 Au 10.629692 11.493958 9.436292 20 S 11.650748 12.456353 11.410278 21 Au 11.647203 10.377999 4.743883 22 S 12.855785 10.998135 2.730604 23 Au 12.844797 6.423091 8.279195 24 S 11.284170 15.409332 3.567792 25 S 11.233183 16.411676 9.353067 26 Au 10.465192 7.075484 7.083652 27 S 14.873297 5.645051 9.354133 28 Au 12.665031 6.695096 5.452154 29 S 14.092805 6.304668 3.560370 30 S 15.710332 10.101677 10.538595 31 Au 8.456308 5.962618 8.620524 32 S 7.131813 4.777984 10.237238 33 S 6.685159 4.347418 4.914138 34 S 6.817804 15.752673 4.907582 35 Au 10.910866 8.682340 9.440696 36 S 11.209563 7.326141 11.419827 37 Au 9.554619 8.461076 4.687242 38 S 9.598701 7.122976 2.658267 39 Au 7.204779 13.353738 8.610003 40 Au 5.787762 9.403276 5.356332 41 S 4.714634 8.351623 3.476159 42 S 6.932516 14.895946 10.434990 43 Au 5.479205 6.329155 9.653282 44 Au 5.725528 6.365762 4.208609 45 Au 9.085900 15.641200 9.884880 46 Au 9.050062 15.570408 4.238263 47 Au 15.271052 7.890294 9.904242 48 Au 15.354829 8.112370 4.341884 49 Au 10.518860 5.230818 3.716560 50 S 11.561758 3.351741 4.683129 51 Au 10.996391 3.502018 6.954336 52 Au 10.935076 5.296247 10.248758 53 S 10.592658 3.186780 9.246793 54 Au 13.961893 12.784732 3.787608 55 S 15.034191 14.668317 4.708045 56 Au 15.164655 14.160339 6.995916 57 Au 13.579340 13.244229 10.296726 58 S 15.593261 13.976695 9.299975 59 Au 5.656758 12.008692 3.680439 60 S 3.485466 12.009605 4.608614 61 Au 3.825741 12.369049 6.907827 62 Au 5.339468 11.487584 10.212177 63 S 3.705564 12.861397 9.203666 64 Au 9.996799 10.010476 7.068224 65 C 2.956700 8.219133 4.002897 66 C 7.185631 3.508141 3.358302 67 C 3.207437 8.461036 10.734464 68 C 6.688154 3.235887 9.339244 69 C 2.078388 12.158697 9.683815 70 C 2.658097 13.552379 4.048653 71 C 7.678274 10.370229 1.656981 72 C 7.909098 11.450841 12.313053 73 C 5.781773 16.159604 9.750636 74 C 12.079810 16.523362 10.980921 75 C 12.068534 16.993822 4.072702 76 C 5.864719 15.746138 3.336343 77 C 11.563962 11.831961 1.722444 78 C 16.776489 14.629588 4.131840 79 C 15.799808 15.732415 9.809374 80 C 12.253136 11.001162 12.359178 81 C 17.373871 10.492917 9.854533 82 C 14.523892 4.879744 10.989243 83 C 15.045792 4.796685 4.012646 84 C 17.178763 10.784934 3.598378 85 C 11.008411 7.797111 1.694348 86 C 10.662036 1.862422 4.094842 87 C 12.014888 2.143772 9.752450 88 C 9.630055 7.518591 12.334596 89 H 2.465772 7.473179 3.365001 90 H 2.500701 9.206261 3.856618 91 H 2.879285 7.926560 5.055710 92 H 6.284744 3.322389 2.759247 93 H 7.646257 2.551886 3.634960 94 H 7.899695 4.113883 2.789228 95 H 4.039638 8.818874 11.349599 96 H 2.690521 7.635533 11.240899 97 H 2.504057 9.282609 10.553234 98 H 7.564805 2.576848 9.379482 99 H 6.425263 3.439398 8.295138 100 H 5.840620 2.771536 9.859876 101 H 1.997795 12.206206 10.776941 102 H 1.978528 11.125167 9.337676 103 H 1.299172 12.780136 9.223927 104 H 1.653778 13.567587 4.489267 105 H 2.588387 13.516545 2.954339 106 H 3.217095 14.437829 4.365065 107 H 7.374960 9.512321 2.265380 108 H 8.674871 10.188349 1.235902 109 H 6.957148 10.535727 0.847427 110 H 8.229019 12.288643 11.684930 111 H 8.793128 10.945303 12.721085 112 H 7.277533 11.810813 13.134896 113 H 5.812608 17.036581 10.409365 114 H 4.779234 15.714603 9.755308 115 H 6.060690 16.439810 8.728993 116 H 11.595691 17.323059 11.556074 117 H 13.128534 16.786256 10.797678 118 H 12.022689 15.578119 11.530418 119 H 11.786589 17.268028 5.095208 120 H 11.742528 17.770816 3.369654 121 H 13.154467 16.851939 4.011323 122 H 4.799558 15.722395 3.595796 123 H 6.115542 14.877560 2.717542 124 H 6.090881 16.675148 2.796853 125 H 10.850601 11.061032 1.408432 126 H 12.043678 12.278422 0.842341 127 H 11.039618 12.600337 2.299952 128 H 16.768541 14.691712 3.036700 129 H 17.277208 13.712023 4.453336 130 H 17.286305 15.504458 4.554008 131 H 14.970531 16.346962 9.444097 132 H 16.747900 16.090229 9.388833 133 H 15.841983 15.762225 10.905065 134 H 11.374987 10.501361 12.785227 135 H 12.907509 11.361886 13.161587 136 H 12.796129 10.300193 11.717711 137 H 17.493723 11.582523 9.905244 138 H 17.467271 10.155903 8.816296 139 H 18.124772 9.998367 10.483813 140 H 14.208204 3.843776 10.818199 141 H 13.738506 5.419467 11.528848 142 H 15.455370 4.891242 11.568896 143 H 15.363369 4.826086 5.060306 144 H 15.920591 4.740474 3.352182 145 H 14.384656 3.937179 3.848939 146 H 17.772356 11.651444 3.914436 147 H 16.329922 11.116474 2.989829 148 H 17.814038 10.098736 3.024806 149 H 11.867905 8.019251 2.335264 150 H 10.660819 8.719441 1.212615 151 H 11.290693 7.062152 0.930974 152 H 9.606594 1.899977 4.378793 153 H 11.138505 0.985739 4.553195 154 H 10.765843 1.816018 3.003932 155 H 12.964077 2.594554 9.445301 156 H 11.897793 1.161740 9.276443 157 H 11.980742 2.032654 10.844042 158 H 9.616769 8.528890 12.761836 159 H 9.611722 6.776512 13.142459 160 H 8.762975 7.386526 11.679151 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000134 Ha New Cartesian Coordinates Obtained by Inverse Iteration Warning: Exceeded allowed number of iterative cycles in get_card an internal coordinate may have approached 180 degrees, new set of delocalized internals will be generated Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2200 primitive internals Geometry optimization: predicted energy change is -0.567E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.026691 Norm of Displacement of Cartesian Coordinates: 0.095228 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 60 -18979.0192403 -0.0001933 0.000781 0.020129 Step 60 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.193326E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.780528E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.201291E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626320Ha -20.4439100Ha 1.46E-02 27.3m 1 Ef -18978.619378Ha -20.4369681Ha 1.14E-02 27.3m 2 Ef -18978.627180Ha -20.4447696Ha 2.48E-03 27.3m 3 Ef -18978.626484Ha -20.4440742Ha 1.21E-03 27.3m 4 Ef -18978.626379Ha -20.4439694Ha 8.28E-04 27.3m 5 Ef -18978.626341Ha -20.4439312Ha 5.71E-04 27.4m 6 Ef -18978.626338Ha -20.4439276Ha 9.08E-05 27.4m 7 Ef -18978.626358Ha -20.4439482Ha 3.80E-05 27.4m 8 Ef -18978.626363Ha -20.4439526Ha 1.90E-05 27.4m 9 Ef -18978.626364Ha -20.4439542Ha 1.08E-05 27.4m 10 Ef -18978.626365Ha -20.4439550Ha 6.35E-06 27.5m 11 Ef -18978.626366Ha -20.4439559Ha 2.55E-06 27.5m 12 Ef -18978.626366Ha -20.4439563Ha 1.17E-06 27.5m 13 Ef -18978.626367Ha -20.4439565Ha 6.95E-07 27.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17088Ha -4.650eV Energy of Lowest Unoccupied Molecular Orbital: -0.11493Ha -3.127eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.713520 18.600873 17.739794 -0.000894 0.000325 0.000937 df S 13.149911 19.291353 21.464297 0.001413 0.000533 -0.000777 df Au 16.874080 21.189532 8.855285 -0.000692 -0.000737 -0.000553 df S 14.703617 22.501072 5.031387 0.000887 -0.000639 0.001468 df Au 17.989995 24.347604 13.363650 0.000088 -0.000135 0.000658 df Au 22.047261 27.006019 15.649774 -0.000371 -0.002963 -0.000252 df Au 13.275651 25.537808 10.974164 0.000400 -0.003117 -0.000177 df Au 14.607378 15.429637 13.242966 -0.000296 -0.000155 -0.000528 df Au 10.222526 17.702747 15.425175 0.001146 0.002048 0.000758 df Au 16.042458 10.741601 10.975241 0.001957 0.001928 -0.000361 df Au 23.267516 22.481373 13.476570 -0.001492 -0.000855 0.000974 df Au 26.915035 20.277362 16.521566 0.004072 0.001932 -0.000104 df Au 21.897673 26.413687 10.332410 0.001883 0.003014 -0.000545 df Au 27.485703 20.513183 11.241654 -0.002789 0.000401 -0.000453 df Au 13.640863 20.924036 13.262105 0.002149 -0.001540 -0.000764 df S 7.162331 14.831111 17.208704 0.001475 -0.001493 0.000292 df S 31.409474 18.744356 9.677854 -0.000364 -0.000733 -0.000448 df Au 24.054417 16.973446 13.441569 0.000054 -0.001664 -0.000201 df Au 20.086068 21.722681 17.832788 0.000478 -0.000063 0.000376 df S 22.015331 23.542588 21.563628 -0.000288 -0.000928 -0.001480 df Au 22.008539 19.610267 8.966393 0.000209 0.000481 -0.001136 df S 24.289388 20.784925 5.160304 0.000075 0.000240 0.000688 df Au 24.275409 12.138362 15.647333 -0.002267 0.002897 -0.000273 df S 21.325407 29.117368 6.738350 -0.000562 0.000193 0.000468 df S 21.228506 31.015655 17.674549 -0.000344 -0.000218 0.000389 df Au 19.777421 13.370868 13.388675 -0.000553 0.001287 0.000408 df S 28.108473 10.668262 17.677517 0.000202 -0.000375 0.000472 df Au 23.935454 12.651257 10.306730 0.001762 -0.002598 -0.000645 df S 26.635726 11.911987 6.732605 -0.000339 0.000597 0.000207 df S 29.692072 19.090022 19.912585 -0.000363 -0.000336 0.000489 df Au 15.981146 11.268682 16.293418 -0.000653 -0.003423 0.000798 df S 13.481109 9.028794 19.351582 -0.000464 0.000440 -0.000737 df S 12.634430 8.216127 9.287136 -0.000578 0.000017 0.000003 df S 12.884907 29.768963 9.274795 0.001269 0.000107 -0.000406 df Au 20.617795 16.406754 17.841397 0.000053 -0.000425 0.000675 df S 21.176188 13.839981 21.581861 -0.001112 0.000909 -0.000695 df Au 18.054865 15.987840 8.859654 0.000092 0.000761 -0.000806 df S 18.128598 13.458050 5.025419 0.000984 0.000984 0.001200 df Au 13.615772 25.236798 16.271231 -0.002796 0.002481 -0.000253 df Au 10.938161 17.768786 10.124074 -0.003372 0.001127 0.000117 df S 8.910623 15.781596 6.571291 -0.000027 0.000078 -0.000459 df S 13.100709 28.151668 19.718781 0.000359 -0.000011 0.000218 df Au 10.353034 11.958622 18.250573 0.000119 0.000035 -0.000028 df Au 10.819592 12.028842 7.953916 0.000061 -0.000047 0.000309 df Au 17.170383 29.559190 18.679016 0.000054 0.000125 -0.000043 df Au 17.102677 29.421144 8.006092 0.000043 0.000037 0.000066 df Au 28.862277 14.910190 18.718015 -0.000170 0.000083 -0.000144 df Au 29.014752 15.334814 8.205449 0.000212 -0.000199 0.000099 df Au 19.872984 9.882404 7.020060 -0.001102 -0.001716 -0.001628 df S 21.847649 6.330875 8.842209 0.000697 0.001027 0.001260 df Au 20.783463 6.610933 13.136565 -0.000176 -0.000066 -0.000149 df Au 20.664006 10.004503 19.366002 0.001591 -0.000700 0.000192 df S 20.022766 6.017155 17.470248 -0.000349 0.000290 0.000034 df Au 26.382577 24.158457 7.159386 0.000861 -0.000120 -0.000339 df S 28.411696 27.717388 8.898147 -0.000541 -0.000016 0.000184 df Au 28.656842 26.757484 13.221937 -0.000160 0.000084 -0.000174 df Au 25.659020 25.029956 19.457781 -0.000073 0.002459 0.001483 df S 29.466198 26.411375 17.575888 0.000259 -0.001443 -0.000874 df Au 10.691851 22.692487 6.955150 -0.000725 0.001800 -0.001615 df S 6.589533 22.694187 8.709379 0.000226 -0.001035 0.000632 df Au 7.230257 23.370996 13.054314 -0.000009 -0.000263 0.000187 df Au 10.090211 21.708501 19.301702 -0.001670 -0.001259 0.000540 df S 6.999678 24.299080 17.392895 0.000576 0.000898 -0.000128 df Au 18.891832 18.917139 13.358287 -0.000163 0.000298 0.001134 df C 5.587997 15.532992 7.565788 0.000164 -0.000076 0.000006 df C 13.579211 6.629012 6.346416 0.000048 0.000208 0.000344 df C 6.062756 15.991783 20.292074 0.000137 -0.000233 -0.000426 df C 12.645128 6.114383 17.651597 0.000025 0.000425 0.000274 df C 3.923704 22.972242 18.301480 0.000390 0.000195 -0.000009 df C 5.030438 25.612048 7.653783 -0.000213 0.000089 -0.000028 df C 14.515954 19.592770 3.138264 -0.000185 -0.000372 -0.000597 df C 14.946361 21.648458 23.268118 -0.000246 -0.000180 -0.000287 df C 10.925054 30.535580 18.420564 -0.000031 0.000173 -0.000075 df C 22.825711 31.231283 20.752104 0.000259 -0.000224 -0.000247 df C 22.805306 32.114812 7.688843 0.000058 -0.000438 -0.000129 df C 11.084979 29.758401 6.304616 -0.000074 -0.000052 0.000188 df C 21.854303 22.368680 3.254712 -0.000099 0.000131 -0.000357 df C 31.704347 27.646746 7.808713 -0.000191 0.000101 0.000039 df C 29.856281 29.728952 18.536968 0.000159 0.000248 0.000021 df C 23.146893 20.790270 23.354647 0.000013 -0.000503 0.000713 df C 32.834468 19.827179 18.615300 -0.000069 -0.000061 0.000107 df C 27.445158 9.217900 20.765359 0.000153 -0.000070 -0.000220 df C 28.437069 9.063270 7.587070 0.000029 -0.000235 -0.000031 df C 32.464388 20.381749 6.804064 -0.000059 -0.000159 0.000104 df C 20.791661 14.733092 3.203493 -0.000116 -0.000155 -0.000193 df C 20.147052 3.516486 7.733117 -0.000156 -0.000084 -0.000390 df C 22.710096 4.043172 18.425266 -0.000684 0.000311 -0.000473 df C 18.183615 14.202392 23.299877 0.000583 -0.000092 -0.000276 df H 4.660086 14.124006 6.359920 -0.000024 -0.000011 0.000003 df H 4.728049 17.399178 7.289050 -0.000034 0.000005 -0.000003 df H 5.441179 14.979749 9.555156 -0.000020 0.000031 0.000018 df H 11.876447 6.278031 5.215519 -0.000040 0.000004 -0.000076 df H 14.449382 4.821835 6.868319 0.000020 -0.000021 0.000022 df H 14.929046 7.774164 5.271742 -0.000080 -0.000023 -0.000062 df H 7.636298 16.665384 21.454865 -0.000024 0.000095 -0.000009 df H 5.084248 14.431872 21.247349 0.000066 -0.000003 0.000095 df H 4.735069 17.545826 19.951518 -0.000068 -0.000001 -0.000023 df H 14.303559 4.871442 17.726242 -0.000023 -0.000053 0.000003 df H 12.147016 6.500554 15.679097 0.000028 -0.000036 -0.000011 df H 11.044710 5.234328 18.635079 -0.000007 -0.000015 -0.000001 df H 3.772875 23.065237 20.367196 -0.000006 0.000001 0.000025 df H 3.734438 21.018457 17.649682 -0.000035 0.000050 0.000016 df H 2.451931 24.146655 17.431905 -0.000044 0.000036 -0.000018 df H 3.131802 25.642475 8.485010 0.000043 -0.000034 0.000024 df H 4.899932 25.547583 5.585796 -0.000039 -0.000101 -0.000033 df H 6.089211 27.282304 8.254944 -0.000006 0.000016 -0.000075 df H 13.943720 17.972079 4.289253 0.000113 0.000008 0.000115 df H 16.399877 19.249987 2.343962 0.000030 -0.000014 0.000038 df H 13.154160 19.899816 1.606001 -0.000013 -0.000000 0.000151 df H 15.546882 23.230800 22.078437 0.000086 0.000016 -0.000044 df H 16.619162 20.697861 24.039947 0.000013 -0.000021 0.000044 df H 13.750241 22.328987 24.818778 0.000096 -0.000017 0.000129 df H 10.981433 32.195620 19.662180 -0.000019 -0.000058 0.000001 df H 9.031374 29.692941 18.429902 -0.000009 -0.000000 0.000023 df H 11.451757 31.062339 16.488910 0.000036 -0.000009 0.000041 df H 21.908851 32.744442 21.834201 -0.000016 -0.000008 0.000108 df H 24.808271 31.726342 20.406758 -0.000078 0.000173 -0.000005 df H 22.718964 29.446542 21.793303 -0.000137 0.000033 0.000038 df H 22.273042 32.634548 9.620701 -0.000063 0.000072 -0.000019 df H 22.187492 33.580422 6.358361 0.000017 0.000040 -0.000031 df H 24.857685 31.847567 7.572187 -0.000031 0.000013 0.000060 df H 9.071609 29.716642 6.792609 0.000020 -0.000145 0.000047 df H 11.557823 28.115574 5.136963 0.000102 0.000074 -0.000111 df H 11.514819 31.512946 5.285197 -0.000045 0.000087 -0.000014 df H 20.503329 20.917860 2.652667 -0.000131 0.000020 0.000283 df H 22.768299 23.213915 1.596545 -0.000112 -0.000173 -0.000093 df H 20.864943 23.822376 4.344662 -0.000055 -0.000021 0.000117 df H 31.689499 27.765314 5.739157 -0.000088 0.000047 -0.000025 df H 32.652416 25.913777 8.415788 -0.000056 0.000053 -0.000091 df H 32.665162 29.300854 8.607625 -0.000021 0.000088 -0.000048 df H 28.288458 30.889492 17.847139 0.000057 -0.000022 -0.000030 df H 31.646761 30.406138 17.740133 0.000097 -0.000155 0.000160 df H 29.938235 29.786250 20.607488 -0.000116 -0.000061 -0.000004 df H 21.483941 19.851189 24.159783 0.000051 -0.000058 -0.000202 df H 24.383533 21.467556 24.873376 0.000059 -0.000012 -0.000188 df H 24.169789 19.461191 22.144077 0.000044 0.000113 -0.000044 df H 33.062567 21.886052 18.710092 -0.000024 0.000009 -0.000056 df H 33.007571 19.188942 16.653614 0.000020 -0.000019 -0.000029 df H 34.254206 18.891754 19.802947 0.000006 0.000052 0.000026 df H 26.850297 7.260223 20.438668 -0.000117 0.000036 0.000014 df H 25.958779 10.235645 21.783702 0.000047 0.000088 0.000118 df H 29.204363 9.237579 21.862921 -0.000055 0.000052 0.000001 df H 29.038258 9.118709 9.566425 -0.000041 -0.000006 0.000014 df H 30.089198 8.957202 6.337846 0.000046 0.000032 0.000051 df H 27.187866 7.438833 7.278174 0.000001 -0.000029 0.000006 df H 33.588146 22.017778 7.401090 -0.000081 0.000059 0.000005 df H 30.859946 21.010130 5.655348 0.000029 -0.000084 -0.000031 df H 33.662768 19.084155 5.718414 0.000061 0.000051 0.000080 df H 22.417122 15.148959 4.413449 0.000041 0.000213 0.000110 df H 20.135572 16.478148 2.296803 -0.000045 -0.000047 -0.000062 df H 21.321973 13.346565 1.757441 0.000172 -0.000031 0.000183 df H 18.153383 3.587014 8.272507 0.000146 -0.000051 0.000066 df H 21.049795 1.860186 8.596356 0.000126 -0.000047 0.000093 df H 20.337758 3.428359 5.670844 0.000294 0.000044 0.000042 df H 24.503390 4.892799 17.840629 0.000072 0.000075 0.000322 df H 22.483396 2.188306 17.525468 0.000124 -0.000045 -0.000036 df H 22.645312 3.834174 20.487903 0.000000 -0.000088 0.000104 df H 18.155128 16.111450 24.107133 -0.000059 0.000015 0.000053 df H 18.143393 12.798562 24.825216 -0.000054 0.000100 0.000032 df H 16.551453 13.952414 22.053113 -0.000095 0.000032 -0.000005 df binding energy -20.8369341Ha -567.00207eV -13075.635kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6435667Ha Electrostatic = -0.4528779Ha Exchange-correlation = 7.3465658Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3929775Ha ===================== Total DFT-D energy = -18979.0193441Ha Total Energy Binding E Time Iter Ef -18979.019344Ha -20.8369341Ha 27.6m 15 Df binding energy extrapolated to T=0K -20.8369341 Ha -567.00207 eV Evaluating last optimization step: Predicted energy change = -0.567E-04 Ha Actual energy change = -0.104E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.315236 9.843158 9.387495 2 S 6.958633 10.208544 11.358417 3 Au 8.929379 11.213018 4.686015 4 S 7.780819 11.907055 2.662496 5 Au 9.519895 12.884197 7.071739 6 Au 11.666908 14.290970 8.281504 7 Au 7.025172 13.514026 5.807277 8 Au 7.729892 8.165012 7.007876 9 Au 5.409528 9.367890 8.162651 10 Au 8.489303 5.684210 5.807848 11 Au 12.312639 11.896630 7.131493 12 Au 14.242823 10.730318 8.742836 13 Au 11.587749 13.977521 5.467676 14 Au 14.544808 10.855109 5.948827 15 Au 7.218434 11.072523 7.018004 16 S 3.790143 7.848286 9.106454 17 S 16.621178 9.919086 5.121300 18 Au 12.729049 8.981961 7.112972 19 Au 10.629090 11.495148 9.436705 20 S 11.650011 12.458201 11.410980 21 Au 11.646417 10.377307 4.744811 22 S 12.853390 10.998909 2.730715 23 Au 12.845993 6.423345 8.280212 24 S 11.284919 15.408247 3.565781 25 S 11.233642 16.412778 9.352969 26 Au 10.465760 7.075559 7.084981 27 S 14.874363 5.645401 9.354539 28 Au 12.666097 6.694757 5.454087 29 S 14.095019 6.303552 3.562741 30 S 15.712368 10.102005 10.537286 31 Au 8.456858 5.963130 8.622105 32 S 7.133896 4.777832 10.240416 33 S 6.685853 4.347787 4.914541 34 S 6.818399 15.753057 4.908010 35 Au 10.910467 8.682080 9.441261 36 S 11.205956 7.323802 11.420629 37 Au 9.554223 8.460401 4.688327 38 S 9.593241 7.121693 2.659337 39 Au 7.205156 13.354738 8.610365 40 Au 5.788225 9.402837 5.357429 41 S 4.715298 8.351261 3.477378 42 S 6.932596 14.897221 10.434730 43 Au 5.478589 6.328230 9.657787 44 Au 5.725482 6.365389 4.209031 45 Au 9.086175 15.642050 9.884509 46 Au 9.050347 15.568999 4.236642 47 Au 15.273259 7.890133 9.905147 48 Au 15.353946 8.114834 4.342137 49 Au 10.516330 5.229543 3.714856 50 S 11.561278 3.350155 4.679096 51 Au 10.998135 3.498355 6.951571 52 Au 10.934921 5.294155 10.248047 53 S 10.595592 3.184141 9.244857 54 Au 13.961059 12.784105 3.788584 55 S 15.034822 14.667410 4.708697 56 Au 15.164548 14.159450 6.996748 57 Au 13.578169 13.245282 10.296614 58 S 15.592840 13.976298 9.300759 59 Au 5.657884 12.008347 3.680507 60 S 3.487031 12.009247 4.608805 61 Au 3.826087 12.367399 6.908046 62 Au 5.339510 11.487644 10.214021 63 S 3.704070 12.858519 9.203924 64 Au 9.997127 10.010519 7.068901 65 C 2.957041 8.219705 4.003642 66 C 7.185809 3.507922 3.358379 67 C 3.208272 8.462487 10.738103 68 C 6.691514 3.235592 9.340823 69 C 2.076335 12.156387 9.684726 70 C 2.661993 13.553312 4.050207 71 C 7.681512 10.368048 1.660698 72 C 7.909274 11.455871 12.312958 73 C 5.781289 16.158733 9.747742 74 C 12.078846 16.526883 10.981540 75 C 12.068048 16.994426 4.068760 76 C 5.865918 15.747467 3.336259 77 C 11.564799 11.836996 1.722319 78 C 16.777218 14.630028 4.132193 79 C 15.799264 15.731884 9.809341 80 C 12.248808 11.001737 12.358747 81 C 17.375252 10.492091 9.850792 82 C 14.523352 4.877903 10.988555 83 C 15.048249 4.796076 4.014904 84 C 17.179415 10.785557 3.600555 85 C 11.002473 7.796417 1.695216 86 C 10.661361 1.860844 4.092189 87 C 12.017665 2.139554 9.750231 88 C 9.622354 7.515582 12.329764 89 H 2.466011 7.474102 3.365525 90 H 2.501976 9.207249 3.857199 91 H 2.879348 7.926942 5.056371 92 H 6.284745 3.322191 2.759934 93 H 7.646284 2.551605 3.634558 94 H 7.900111 4.113911 2.789686 95 H 4.040955 8.818941 11.353425 96 H 2.690468 7.637018 11.243613 97 H 2.505690 9.284851 10.557889 98 H 7.569118 2.577856 9.380323 99 H 6.427924 3.439945 8.297021 100 H 5.844609 2.769887 9.861259 101 H 1.996519 12.205598 10.777856 102 H 1.976180 11.122488 9.339810 103 H 1.297506 12.777859 9.224567 104 H 1.657278 13.569414 4.490074 105 H 2.592932 13.519199 2.955876 106 H 3.222271 14.437173 4.368328 107 H 7.378699 9.510415 2.269775 108 H 8.678441 10.186655 1.240371 109 H 6.960882 10.530529 0.849859 110 H 8.227056 12.293210 11.683406 111 H 8.794482 10.952836 12.721392 112 H 7.276314 11.815991 13.133532 113 H 5.811124 17.037188 10.404778 114 H 4.779197 15.712828 9.752684 115 H 6.060009 16.437482 8.725556 116 H 11.593664 17.327613 11.554162 117 H 13.127972 16.788857 10.798791 118 H 12.022358 15.582439 11.532519 119 H 11.786386 17.269459 5.091056 120 H 11.741115 17.769994 3.364700 121 H 13.154120 16.853006 4.007029 122 H 4.800489 15.725370 3.594494 123 H 6.116137 14.878121 2.718364 124 H 6.093380 16.675933 2.796806 125 H 10.849894 11.069255 1.403731 126 H 12.048465 12.284275 0.844855 127 H 11.041252 12.606259 2.299096 128 H 16.769361 14.692771 3.037031 129 H 17.278915 13.712980 4.453443 130 H 17.285659 15.505344 4.554959 131 H 14.969607 16.346015 9.444299 132 H 16.746745 16.090235 9.387674 133 H 15.842631 15.762205 10.905013 134 H 11.368812 10.504797 12.784806 135 H 12.903210 11.360141 13.162423 136 H 12.790101 10.298419 11.718141 137 H 17.495957 11.581600 9.900954 138 H 17.466854 10.154351 8.812713 139 H 18.126545 9.997085 10.479268 140 H 14.208565 3.841945 10.815677 141 H 13.736794 5.416470 11.527439 142 H 15.454283 4.888316 11.569360 143 H 15.366385 4.825413 5.062334 144 H 15.922518 4.739947 3.353844 145 H 14.387199 3.936461 3.851444 146 H 17.774081 11.651306 3.916488 147 H 16.330380 11.118082 2.992681 148 H 17.813570 10.098900 3.026055 149 H 11.862630 8.016484 2.335496 150 H 10.655286 8.719860 1.215416 151 H 11.283102 7.062698 0.929998 152 H 9.606357 1.898166 4.377622 153 H 11.139072 0.984368 4.548996 154 H 10.762278 1.814210 3.000882 155 H 12.966636 2.589158 9.440854 156 H 11.897701 1.158002 9.274078 157 H 11.983383 2.028957 10.841731 158 H 9.607280 8.525812 12.756946 159 H 9.601070 6.772707 13.136939 160 H 8.758652 7.383299 11.670005 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000148 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.093416 Norm of Displacement of Cartesian Coordinates: 0.299434 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 61 -18979.0193441 -0.0001038 0.000687 0.062946 Step 61 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.103778E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.686502E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.629458E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.625945Ha -20.4435349Ha 1.46E-02 27.7m 1 Ef -18978.619457Ha -20.4370467Ha 1.14E-02 27.7m 2 Ef -18978.627280Ha -20.4448701Ha 2.48E-03 27.7m 3 Ef -18978.626579Ha -20.4441685Ha 1.21E-03 27.7m 4 Ef -18978.626469Ha -20.4440591Ha 8.14E-04 27.8m 5 Ef -18978.626429Ha -20.4440186Ha 5.35E-04 27.8m 6 Ef -18978.626428Ha -20.4440179Ha 9.15E-05 27.8m 7 Ef -18978.626447Ha -20.4440372Ha 3.98E-05 27.8m 8 Ef -18978.626453Ha -20.4440432Ha 2.06E-05 27.8m 9 Ef -18978.626455Ha -20.4440450Ha 1.16E-05 27.9m 10 Ef -18978.626456Ha -20.4440458Ha 5.92E-06 27.9m 11 Ef -18978.626456Ha -20.4440459Ha 2.47E-06 27.9m 12 Ef -18978.626456Ha -20.4440460Ha 1.35E-06 27.9m 13 Ef -18978.626456Ha -20.4440461Ha 8.03E-07 27.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17092Ha -4.651eV Energy of Lowest Unoccupied Molecular Orbital: -0.11494Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.721286 18.603875 17.744122 -0.000270 0.000176 0.000610 df S 13.159072 19.308874 21.475192 0.000994 0.000290 -0.000765 df Au 16.881791 21.194135 8.857391 -0.000269 -0.000744 -0.000580 df S 14.707312 22.499365 5.029547 0.000541 -0.000792 0.001009 df Au 17.990501 24.351292 13.363006 0.000074 -0.000041 0.000599 df Au 22.042683 27.012783 15.648118 -0.000527 -0.002792 -0.000194 df Au 13.279478 25.539102 10.972758 0.000465 -0.002941 -0.000338 df Au 14.609601 15.429406 13.252048 -0.000150 -0.000194 -0.000593 df Au 10.223156 17.705527 15.434295 0.001009 0.002137 0.000769 df Au 16.044049 10.740671 10.982650 0.001773 0.001844 -0.000443 df Au 23.268420 22.484767 13.476654 -0.001311 -0.001002 0.000790 df Au 26.918835 20.281511 16.521524 0.004135 0.001913 -0.000404 df Au 21.895976 26.415080 10.328370 0.001831 0.002920 -0.000627 df Au 27.488250 20.516646 11.247823 -0.002745 0.000400 -0.000312 df Au 13.642910 20.926005 13.268099 0.002203 -0.001521 -0.000557 df S 7.164363 14.836538 17.227774 0.001138 -0.001227 -0.000464 df S 31.415033 18.748589 9.694171 -0.000258 -0.000876 0.000139 df Au 24.056899 16.977286 13.447798 0.000147 -0.001514 -0.000224 df Au 20.081349 21.729994 17.834843 0.000137 -0.000078 0.000353 df S 22.011343 23.553315 21.567842 0.000131 -0.001171 -0.000797 df Au 22.002603 19.604166 8.972430 -0.000098 0.000346 -0.000791 df S 24.272991 20.787468 5.160729 -0.000104 0.000324 0.000399 df Au 24.283412 12.139932 15.653998 -0.002006 0.002723 -0.000272 df S 21.329019 29.110014 6.724398 -0.000274 -0.000066 0.000206 df S 21.230089 31.022732 17.673829 -0.000172 -0.000216 0.000289 df Au 19.780954 13.370801 13.396833 -0.000609 0.001413 0.000575 df S 28.115109 10.670643 17.680302 0.000151 -0.000062 0.000240 df Au 23.942380 12.649199 10.318915 0.001717 -0.002464 -0.000270 df S 26.650060 11.905477 6.747718 0.000296 -0.000035 0.000269 df S 29.705134 19.092061 19.903313 -0.000469 -0.000442 0.000472 df Au 15.984239 11.271047 16.302325 -0.000449 -0.003259 0.000689 df S 13.494472 9.025723 19.370759 0.000163 0.000339 -0.000054 df S 12.638795 8.218005 9.288631 -0.000522 0.000550 0.000153 df S 12.887811 29.771740 9.278909 0.001071 0.000124 -0.000065 df Au 20.615380 16.404950 17.844929 -0.000231 -0.000373 0.000294 df S 21.152070 13.823752 21.587685 -0.000528 0.000621 -0.000555 df Au 18.051905 15.983230 8.866770 0.000322 0.000756 -0.000855 df S 18.093036 13.449768 5.032539 0.000580 0.000749 0.001049 df Au 13.617139 25.243028 16.273400 -0.002844 0.002722 -0.000043 df Au 10.940990 17.764723 10.130949 -0.003443 0.000990 -0.000133 df S 8.915242 15.778749 6.578513 0.000254 -0.000186 -0.000264 df S 13.099230 28.159555 19.716709 0.000320 0.000032 0.000239 df Au 10.350983 11.952563 18.277688 -0.000176 -0.000046 0.000232 df Au 10.818643 12.025489 7.955369 -0.000037 0.000011 0.000244 df Au 17.170330 29.565006 18.676732 0.000021 0.000014 -0.000012 df Au 17.104067 29.412095 7.997544 -0.000113 -0.000070 -0.000091 df Au 28.876995 14.908661 18.724811 0.000028 0.000085 -0.000154 df Au 29.010822 15.347825 8.211760 -0.000024 0.000345 -0.000183 df Au 19.857384 9.875243 7.009461 -0.001154 -0.001608 -0.001961 df S 21.846806 6.322815 8.816100 0.000682 0.000739 0.000861 df Au 20.794601 6.589802 13.117797 -0.000303 -0.000249 -0.000210 df Au 20.661605 9.991662 19.359876 0.001370 -0.000393 0.000324 df S 20.039264 6.001524 17.455802 -0.000678 0.000348 0.000130 df Au 26.377048 24.151324 7.165936 0.000523 -0.000235 -0.000302 df S 28.416123 27.708471 8.902029 -0.000363 0.000054 0.000231 df Au 28.657127 26.750574 13.227473 -0.000264 0.000105 0.000058 df Au 25.653366 25.035213 19.458712 -0.000174 0.002622 0.001338 df S 29.464238 26.409062 17.581382 0.000277 -0.001257 -0.000768 df Au 10.698174 22.690899 6.952796 -0.000784 0.001861 -0.001665 df S 6.598420 22.694239 8.707015 0.000308 -0.000817 0.000690 df Au 7.233816 23.364014 13.051443 0.000002 -0.000081 -0.000054 df Au 10.093065 21.712246 19.309739 -0.001471 -0.001131 0.000754 df S 6.994593 24.285115 17.389889 0.000790 0.000686 -0.000344 df Au 18.893434 18.916992 13.362276 -0.000149 0.000200 0.001144 df C 5.590133 15.536437 7.568897 -0.000074 -0.000084 0.000049 df C 13.579895 6.626706 6.346168 -0.000117 -0.000142 -0.000128 df C 6.069690 15.999969 20.316225 -0.000100 0.000080 0.000096 df C 12.665315 6.110327 17.661825 0.000051 -0.000114 -0.000014 df C 3.916504 22.957479 18.299415 -0.000289 -0.000002 -0.000055 df C 5.051792 25.618837 7.658277 0.000136 -0.000055 0.000051 df C 14.531867 19.582322 3.155817 0.000205 0.000019 0.000309 df C 14.949075 21.684223 23.266601 0.000209 0.000095 0.000201 df C 10.921301 30.533634 18.406513 0.000004 -0.000185 0.000008 df C 22.821921 31.246028 20.754393 -0.000213 0.000241 0.000173 df C 22.802131 32.115733 7.668050 -0.000058 0.000188 0.000001 df C 11.089750 29.766595 6.306510 0.000057 0.000075 -0.000090 df C 21.853303 22.394365 3.257926 -0.000169 -0.000119 0.000211 df C 31.709259 27.643958 7.811189 0.000071 0.000065 -0.000046 df C 29.851407 29.726744 18.535830 -0.000087 -0.000140 0.000043 df C 23.125484 20.796222 23.353272 -0.000065 0.000077 -0.000362 df C 32.843123 19.821937 18.589695 -0.000023 0.000064 -0.000065 df C 27.442527 9.205534 20.760672 -0.000181 0.000104 0.000063 df C 28.457573 9.064824 7.607114 -0.000070 -0.000146 -0.000102 df C 32.470618 20.389809 6.820565 -0.000064 0.000071 0.000062 df C 20.751592 14.729669 3.206887 0.000074 -0.000101 0.000259 df C 20.142387 3.510479 7.714435 0.000223 -0.000085 0.000361 df C 22.725278 4.018824 18.412346 0.000321 -0.000196 0.000281 df C 18.136215 14.180484 23.274454 -0.000233 0.000181 0.000036 df H 4.661641 14.130070 6.360784 0.000030 0.000022 0.000042 df H 4.735693 17.405071 7.291884 0.000025 0.000031 -0.000034 df H 5.440567 14.981464 9.557485 0.000019 -0.000002 -0.000016 df H 11.875370 6.276415 5.219037 0.000097 -0.000073 0.000127 df H 14.448621 4.819177 6.867565 -0.000044 0.000073 -0.000099 df H 14.931257 7.771609 5.272636 0.000073 0.000069 0.000033 df H 7.647208 16.663814 21.479190 0.000009 0.000095 0.000002 df H 5.084843 14.441067 21.266279 0.000041 -0.000015 0.000004 df H 4.748184 17.559769 19.980405 -0.000046 -0.000062 0.000087 df H 14.329312 4.874945 17.731274 -0.000015 0.000023 0.000021 df H 12.162394 6.502194 15.691628 -0.000040 -0.000016 -0.000038 df H 11.069163 5.222614 18.645323 -0.000051 0.000017 -0.000039 df H 3.767475 23.058316 20.364896 0.000078 0.000125 0.000043 df H 3.729089 21.001738 17.653016 -0.000001 0.000032 0.000041 df H 2.446493 24.131049 17.427102 0.000096 0.000024 0.000102 df H 3.150713 25.653590 8.484599 -0.000051 -0.000044 0.000016 df H 4.925662 25.563761 5.589977 -0.000072 -0.000097 0.000051 df H 6.116369 27.281395 8.269022 -0.000011 -0.000174 -0.000090 df H 13.959921 17.963643 4.309852 0.000044 -0.000088 -0.000032 df H 16.417752 19.240552 2.366302 -0.000075 0.000028 -0.000034 df H 13.174310 19.874240 1.615759 -0.000098 -0.000081 -0.000032 df H 15.538838 23.262586 22.067179 -0.000080 -0.000072 0.000049 df H 16.627725 20.747784 24.042264 0.000044 0.000058 -0.000107 df H 13.746019 22.368269 24.809696 -0.000035 0.000023 -0.000139 df H 10.973589 32.200396 19.640104 0.000011 0.000108 0.000042 df H 9.029310 29.687548 18.416968 0.000048 -0.000005 -0.000046 df H 11.447299 31.053531 16.472441 -0.000029 0.000028 -0.000078 df H 21.903700 32.764169 21.827102 -0.000067 -0.000040 -0.000124 df H 24.806870 31.734039 20.410373 0.000102 -0.000119 0.000003 df H 22.716593 29.463757 21.800126 0.000202 -0.000040 -0.000016 df H 22.271622 32.636270 9.599904 -0.000007 0.000012 -0.000037 df H 22.179036 33.575738 6.334467 0.000032 -0.000076 -0.000025 df H 24.855103 31.851486 7.548634 0.000070 -0.000060 0.000020 df H 9.074911 29.737733 6.789262 0.000062 -0.000084 -0.000088 df H 11.555258 28.118134 5.144256 0.000106 0.000039 0.000020 df H 11.529985 31.516801 5.285691 -0.000217 -0.000026 0.000183 df H 20.497878 20.957991 2.630507 -0.000204 0.000114 -0.000057 df H 22.784243 23.249116 1.614077 -0.000031 -0.000092 0.000105 df H 20.866979 23.849034 4.348438 0.000124 0.000110 -0.000179 df H 31.694161 27.765339 5.741641 -0.000067 0.000096 -0.000088 df H 32.662231 25.913677 8.417604 -0.000047 0.000095 -0.000081 df H 32.663376 29.300470 8.612664 -0.000137 0.000063 -0.000032 df H 28.279425 30.883644 17.849505 0.000127 -0.000042 -0.000101 df H 31.636412 30.408527 17.729684 0.000117 -0.000052 0.000076 df H 29.943128 29.788377 20.606001 -0.000026 -0.000074 0.000028 df H 21.454594 19.871451 24.160928 -0.000096 0.000035 0.000022 df H 24.362699 21.461848 24.877755 -0.000021 -0.000031 0.000160 df H 24.138442 19.454606 22.147114 0.000070 -0.000131 -0.000018 df H 33.076800 21.880173 18.681396 -0.000025 -0.000022 -0.000038 df H 33.004691 19.179811 16.628667 0.000003 -0.000066 0.000077 df H 34.265785 18.883627 19.771613 0.000002 -0.000005 0.000016 df H 26.854626 7.247903 20.420784 -0.000027 -0.000030 0.000043 df H 25.948358 10.214396 21.775436 0.000018 0.000020 -0.000043 df H 29.198074 9.219961 21.864942 0.000126 -0.000166 0.000019 df H 29.061183 9.124252 9.585497 -0.000060 -0.000021 -0.000043 df H 30.107627 8.958985 6.355429 -0.000058 0.000040 0.000038 df H 27.210781 7.437928 7.301658 0.000011 0.000006 -0.000017 df H 33.601985 22.020040 7.418619 -0.000101 0.000031 -0.000021 df H 30.865407 21.026242 5.676887 -0.000016 -0.000082 -0.000106 df H 33.661505 19.089913 5.728557 0.000105 -0.000036 -0.000024 df H 22.383532 15.129929 4.411610 -0.000199 0.000182 -0.000041 df H 20.098337 16.483494 2.315336 -0.000042 -0.000098 -0.000120 df H 21.268806 13.352470 1.746921 0.000160 -0.000025 0.000147 df H 18.151423 3.580223 8.263596 0.000125 0.000061 -0.000160 df H 21.051294 1.853390 8.567108 0.000090 0.000176 -0.000132 df H 20.315198 3.423281 5.649921 0.000105 -0.000054 -0.000110 df H 24.518001 4.859472 17.814574 -0.000081 0.000041 -0.000004 df H 22.481801 2.165393 17.514891 -0.000047 0.000087 -0.000132 df H 22.660150 3.815524 20.474749 -0.000263 -0.000122 -0.000053 df H 18.098294 16.088484 24.082914 -0.000012 -0.000003 -0.000059 df H 18.080447 12.770802 24.794324 -0.000024 -0.000046 0.000031 df H 16.522178 13.930835 22.004939 0.000057 -0.000037 -0.000064 df binding energy -20.8371248Ha -567.00726eV -13075.754kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6426140Ha Electrostatic = -0.4514401Ha Exchange-correlation = 7.3440856Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3930787Ha ===================== Total DFT-D energy = -18979.0195349Ha Total Energy Binding E Time Iter Ef -18979.019535Ha -20.8371248Ha 28.1m 15 Df binding energy extrapolated to T=0K -20.8371248 Ha -567.00726 eV Evaluating last optimization step: Predicted energy change = -0.000148 Ha Actual energy change = -0.000191 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.319346 9.844747 9.389785 2 S 6.963481 10.217816 11.364182 3 Au 8.933459 11.215453 4.687130 4 S 7.782774 11.906151 2.661522 5 Au 9.520163 12.886149 7.071398 6 Au 11.664486 14.294549 8.280627 7 Au 7.027197 13.514711 5.806534 8 Au 7.731068 8.164890 7.012682 9 Au 5.409861 9.369362 8.167477 10 Au 8.490145 5.683718 5.811768 11 Au 12.313118 11.898426 7.131538 12 Au 14.244834 10.732513 8.742814 13 Au 11.586851 13.978258 5.465538 14 Au 14.546155 10.856942 5.952092 15 Au 7.219517 11.073565 7.021176 16 S 3.791217 7.851158 9.116545 17 S 16.624119 9.921326 5.129934 18 Au 12.730363 8.983993 7.116268 19 Au 10.626592 11.499018 9.437792 20 S 11.647901 12.463878 11.413210 21 Au 11.643276 10.374078 4.748006 22 S 12.844714 11.000254 2.730940 23 Au 12.850228 6.424175 8.283739 24 S 11.286831 15.404356 3.558398 25 S 11.234479 16.416523 9.352588 26 Au 10.467630 7.075523 7.089299 27 S 14.877875 5.646661 9.356013 28 Au 12.669762 6.693668 5.460534 29 S 14.102604 6.300107 3.570739 30 S 15.719280 10.103083 10.532380 31 Au 8.458495 5.964381 8.626819 32 S 7.140967 4.776207 10.250564 33 S 6.688162 4.348781 4.915332 34 S 6.819936 15.754526 4.910187 35 Au 10.909190 8.681126 9.443130 36 S 11.193193 7.315215 11.423711 37 Au 9.552657 8.457961 4.692093 38 S 9.574422 7.117311 2.663105 39 Au 7.205879 13.358035 8.611513 40 Au 5.789723 9.400687 5.361067 41 S 4.717743 8.349754 3.481199 42 S 6.931814 14.901395 10.433633 43 Au 5.477504 6.325024 9.672136 44 Au 5.724979 6.363614 4.209800 45 Au 9.086147 15.645127 9.883301 46 Au 9.051083 15.564211 4.232118 47 Au 15.281048 7.889324 9.908743 48 Au 15.351866 8.121719 4.345476 49 Au 10.508075 5.225753 3.709247 50 S 11.560832 3.345890 4.665279 51 Au 11.004029 3.487173 6.941639 52 Au 10.933651 5.287360 10.244805 53 S 10.604322 3.175870 9.237213 54 Au 13.958133 12.780330 3.792050 55 S 15.037165 14.662692 4.710751 56 Au 15.164699 14.155794 6.999677 57 Au 13.575177 13.248064 10.297107 58 S 15.591803 13.975074 9.303667 59 Au 5.661230 12.007507 3.679261 60 S 3.491734 12.009274 4.607554 61 Au 3.827970 12.363704 6.906526 62 Au 5.341020 11.489626 10.218274 63 S 3.701379 12.851129 9.202333 64 Au 9.997975 10.010441 7.071012 65 C 2.958171 8.221528 4.005288 66 C 7.186171 3.506702 3.358247 67 C 3.211942 8.466819 10.750883 68 C 6.702196 3.233446 9.346235 69 C 2.072525 12.148575 9.683634 70 C 2.673293 13.556905 4.052586 71 C 7.689933 10.362519 1.669987 72 C 7.910710 11.474797 12.312155 73 C 5.779304 16.157703 9.740307 74 C 12.076840 16.534686 10.982752 75 C 12.066368 16.994914 4.057758 76 C 5.868443 15.751804 3.337262 77 C 11.564270 11.850588 1.724020 78 C 16.779817 14.628553 4.133503 79 C 15.796684 15.730716 9.808739 80 C 12.237479 11.004887 12.358019 81 C 17.379832 10.489317 9.837243 82 C 14.521960 4.871359 10.986075 83 C 15.059099 4.796899 4.025512 84 C 17.182711 10.789822 3.609288 85 C 10.981269 7.794605 1.697012 86 C 10.658892 1.857666 4.082303 87 C 12.025699 2.126670 9.743394 88 C 9.597272 7.503989 12.316311 89 H 2.466834 7.477311 3.365982 90 H 2.506021 9.210367 3.858699 91 H 2.879024 7.927849 5.057603 92 H 6.284175 3.321336 2.761796 93 H 7.645881 2.550198 3.634159 94 H 7.901281 4.112558 2.790159 95 H 4.046728 8.818111 11.366298 96 H 2.690783 7.641883 11.253630 97 H 2.512631 9.292230 10.573175 98 H 7.582745 2.579710 9.382986 99 H 6.436062 3.440813 8.303652 100 H 5.857549 2.763688 9.866680 101 H 1.993662 12.201935 10.776639 102 H 1.973349 11.113641 9.341574 103 H 1.294628 12.769601 9.222025 104 H 1.667285 13.575295 4.489856 105 H 2.606548 13.527760 2.958088 106 H 3.236643 14.436692 4.375778 107 H 7.387272 9.505951 2.280675 108 H 8.687900 10.181662 1.252193 109 H 6.971545 10.516995 0.855023 110 H 8.222799 12.310031 11.677448 111 H 8.799013 10.979255 12.722618 112 H 7.274080 11.836778 13.128726 113 H 5.806973 17.039716 10.393095 114 H 4.778105 15.709974 9.745840 115 H 6.057650 16.432821 8.716840 116 H 11.590939 17.338052 11.550405 117 H 13.127230 16.792930 10.800704 118 H 12.021103 15.591549 11.536130 119 H 11.785635 17.270370 5.080051 120 H 11.736641 17.767516 3.352056 121 H 13.152754 16.855080 3.994565 122 H 4.802236 15.736531 3.592723 123 H 6.114779 14.879476 2.722223 124 H 6.101405 16.677973 2.797067 125 H 10.847010 11.090491 1.392004 126 H 12.056902 12.302902 0.854133 127 H 11.042330 12.620365 2.301094 128 H 16.771828 14.692785 3.038345 129 H 17.284108 13.712927 4.454404 130 H 17.284714 15.505141 4.557626 131 H 14.964827 16.342921 9.445551 132 H 16.741268 16.091500 9.382145 133 H 15.845221 15.763330 10.904226 134 H 11.353282 10.515519 12.785413 135 H 12.892185 11.357121 13.164741 136 H 12.773514 10.294934 11.719748 137 H 17.503489 11.578489 9.885769 138 H 17.465331 10.149519 8.799511 139 H 18.132672 9.992785 10.462687 140 H 14.210856 3.835425 10.806214 141 H 13.731280 5.405226 11.523065 142 H 15.450955 4.878993 11.570429 143 H 15.378516 4.828346 5.072427 144 H 15.932270 4.740891 3.363148 145 H 14.399325 3.935982 3.863871 146 H 17.781405 11.652504 3.925764 147 H 16.333270 11.126608 3.004079 148 H 17.812901 10.101947 3.031422 149 H 11.844855 8.006414 2.334523 150 H 10.635582 8.722690 1.225223 151 H 11.254968 7.065823 0.924431 152 H 9.605320 1.894572 4.372906 153 H 11.139865 0.980772 4.533519 154 H 10.750340 1.811522 2.989810 155 H 12.974368 2.571522 9.427067 156 H 11.896857 1.145877 9.268481 157 H 11.991235 2.019088 10.834771 158 H 9.577204 8.513659 12.744129 159 H 9.567761 6.758017 13.120591 160 H 8.743160 7.371880 11.644512 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.281E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.038646 Norm of Displacement of Cartesian Coordinates: 0.095646 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 62 -18979.0195349 -0.0001908 0.000462 0.022133 Step 62 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.190776E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.461628E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.221333E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626449Ha -20.4440388Ha 1.46E-02 28.1m 1 Ef -18978.619494Ha -20.4370839Ha 1.14E-02 28.1m 2 Ef -18978.627299Ha -20.4448893Ha 2.48E-03 28.1m 3 Ef -18978.626602Ha -20.4441923Ha 1.21E-03 28.2m 4 Ef -18978.626497Ha -20.4440872Ha 8.30E-04 28.2m 5 Ef -18978.626458Ha -20.4440484Ha 5.70E-04 28.2m 6 Ef -18978.626455Ha -20.4440447Ha 9.07E-05 28.2m 7 Ef -18978.626475Ha -20.4440652Ha 3.79E-05 28.2m 8 Ef -18978.626480Ha -20.4440696Ha 1.89E-05 28.3m 9 Ef -18978.626481Ha -20.4440712Ha 1.07E-05 28.3m 10 Ef -18978.626482Ha -20.4440720Ha 6.34E-06 28.3m 11 Ef -18978.626483Ha -20.4440729Ha 2.54E-06 28.3m 12 Ef -18978.626483Ha -20.4440733Ha 1.15E-06 28.3m 13 Ef -18978.626484Ha -20.4440735Ha 6.84E-07 28.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17092Ha -4.651eV Energy of Lowest Unoccupied Molecular Orbital: -0.11494Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.723407 18.604617 17.745165 -0.000066 0.000149 0.000459 df S 13.161530 19.317096 21.478731 0.000842 0.000272 -0.000728 df Au 16.884539 21.196273 8.858054 -0.000084 -0.000690 -0.000552 df S 14.708027 22.498990 5.028469 0.000428 -0.000889 0.000878 df Au 17.989918 24.352525 13.362828 0.000071 0.000013 0.000564 df Au 22.039437 27.015307 15.647893 -0.000588 -0.002718 -0.000160 df Au 13.280609 25.539512 10.972374 0.000499 -0.002873 -0.000394 df Au 14.610070 15.428866 13.254945 -0.000110 -0.000217 -0.000608 df Au 10.222852 17.705629 15.436900 0.000951 0.002150 0.000775 df Au 16.044244 10.739964 10.984429 0.001705 0.001813 -0.000452 df Au 23.268160 22.486094 13.476869 -0.001263 -0.001060 0.000728 df Au 26.919361 20.282741 16.522419 0.004156 0.001897 -0.000443 df Au 21.894297 26.415956 10.327541 0.001797 0.002929 -0.000630 df Au 27.488620 20.518364 11.249895 -0.002732 0.000391 -0.000278 df Au 13.643178 20.926414 13.270297 0.002228 -0.001510 -0.000460 df S 7.165104 14.837550 17.234399 0.000987 -0.001121 -0.000607 df S 31.416919 18.751001 9.700270 -0.000244 -0.000845 0.000203 df Au 24.057614 16.978916 13.450217 0.000174 -0.001425 -0.000240 df Au 20.079327 21.731919 17.835264 -0.000006 -0.000078 0.000306 df S 22.011130 23.555307 21.569025 0.000264 -0.001242 -0.000634 df Au 22.000465 19.600767 8.974852 -0.000247 0.000284 -0.000689 df S 24.267704 20.786218 5.160948 -0.000239 0.000328 0.000289 df Au 24.286163 12.140279 15.656595 -0.001880 0.002639 -0.000236 df S 21.329673 29.107608 6.719821 -0.000196 -0.000138 0.000084 df S 21.229041 31.025095 17.674271 -0.000105 -0.000219 0.000253 df Au 19.782011 13.370285 13.399210 -0.000650 0.001452 0.000604 df S 28.116859 10.671418 17.681873 0.000104 0.000031 0.000188 df Au 23.944803 12.648770 10.322835 0.001727 -0.002456 -0.000188 df S 26.654803 11.904241 6.752615 0.000356 -0.000199 0.000186 df S 29.709159 19.092455 19.900503 -0.000532 -0.000484 0.000454 df Au 15.984552 11.270931 16.303799 -0.000374 -0.003186 0.000621 df S 13.498086 9.022757 19.375136 0.000308 0.000253 0.000117 df S 12.640135 8.218452 9.287750 -0.000488 0.000679 0.000181 df S 12.888430 29.773206 9.281819 0.000989 0.000154 0.000043 df Au 20.615027 16.404169 17.846273 -0.000287 -0.000321 0.000137 df S 21.143986 13.817404 21.590315 -0.000396 0.000476 -0.000463 df Au 18.050724 15.981656 8.869478 0.000403 0.000746 -0.000830 df S 18.081720 13.447246 5.035249 0.000459 0.000633 0.001066 df Au 13.616730 25.244944 16.274220 -0.002862 0.002767 0.000054 df Au 10.942095 17.762642 10.132968 -0.003460 0.000915 -0.000218 df S 8.917553 15.778118 6.579905 0.000364 -0.000283 -0.000191 df S 13.096822 28.161877 19.715969 0.000282 0.000006 0.000195 df Au 10.352110 11.950821 18.284028 -0.000210 -0.000042 0.000274 df Au 10.818134 12.024122 7.954392 -0.000084 0.000030 0.000216 df Au 17.168501 29.567077 18.676465 0.000003 -0.000013 -0.000001 df Au 17.104587 29.409348 7.996873 -0.000107 -0.000094 -0.000088 df Au 28.881846 14.907702 18.728244 0.000088 0.000063 -0.000132 df Au 29.010671 15.350907 8.216683 -0.000072 0.000319 -0.000157 df Au 19.853051 9.873725 7.006672 -0.001204 -0.001600 -0.002031 df S 21.848110 6.321651 8.807839 0.000730 0.000693 0.000759 df Au 20.797920 6.585381 13.111139 -0.000360 -0.000278 -0.000216 df Au 20.659810 9.987796 19.357094 0.001332 -0.000312 0.000338 df S 20.042761 5.997615 17.449582 -0.000769 0.000371 0.000114 df Au 26.375262 24.148098 7.166491 0.000471 -0.000254 -0.000283 df S 28.417868 27.704678 8.901272 -0.000317 0.000074 0.000210 df Au 28.657391 26.748539 13.227530 -0.000256 0.000115 0.000112 df Au 25.651893 25.036322 19.458324 -0.000203 0.002618 0.001331 df S 29.463177 26.409238 17.581688 0.000273 -0.001242 -0.000734 df Au 10.699809 22.691631 6.951340 -0.000785 0.001869 -0.001678 df S 6.600460 22.696122 8.704618 0.000355 -0.000780 0.000724 df Au 7.235189 23.364352 13.048594 -0.000017 -0.000065 -0.000080 df Au 10.094963 21.715207 19.309819 -0.001426 -0.001117 0.000779 df S 6.994845 24.283485 17.386819 0.000858 0.000655 -0.000411 df Au 18.893634 18.916636 13.363569 -0.000138 0.000162 0.001141 df C 5.591252 15.537875 7.567524 -0.000113 -0.000057 0.000063 df C 13.580258 6.625573 6.345241 -0.000091 -0.000145 -0.000248 df C 6.073798 16.002226 20.324417 -0.000143 0.000137 0.000252 df C 12.669677 6.107373 17.664166 0.000034 -0.000258 -0.000103 df C 3.917223 22.952747 18.294958 -0.000356 -0.000051 -0.000027 df C 5.055701 25.621679 7.656607 0.000161 -0.000115 0.000086 df C 14.533344 19.581717 3.156942 0.000210 0.000145 0.000445 df C 14.951527 21.697049 23.265195 0.000266 0.000128 0.000304 df C 10.918991 30.535246 18.404800 0.000019 -0.000193 0.000039 df C 22.820307 31.246485 20.755380 -0.000275 0.000300 0.000220 df C 22.801192 32.114468 7.664493 -0.000050 0.000285 0.000039 df C 11.089433 29.769763 6.309610 0.000072 0.000015 -0.000132 df C 21.848515 22.396026 3.261134 -0.000156 -0.000166 0.000305 df C 31.711422 27.638983 7.811633 0.000101 0.000056 -0.000078 df C 29.849403 29.727411 18.533450 -0.000114 -0.000217 0.000039 df C 23.124616 20.798461 23.352985 -0.000054 0.000240 -0.000556 df C 32.845498 19.820664 18.581336 -0.000010 0.000077 -0.000095 df C 27.442798 9.201174 20.759692 -0.000201 0.000115 0.000155 df C 28.467118 9.069041 7.617677 -0.000085 -0.000030 -0.000103 df C 32.475535 20.393246 6.827871 -0.000025 0.000131 0.000013 df C 20.737308 14.728453 3.205235 0.000063 -0.000090 0.000254 df C 20.140428 3.511223 7.707662 0.000288 0.000004 0.000433 df C 22.728336 4.013955 18.408849 0.000507 -0.000279 0.000395 df C 18.122577 14.172321 23.269633 -0.000424 0.000174 0.000136 df H 4.662840 14.132832 6.357747 0.000026 0.000014 0.000032 df H 4.738436 17.407285 7.291009 0.000027 0.000019 -0.000026 df H 5.439762 14.981676 9.555618 0.000021 -0.000005 -0.000021 df H 11.875091 6.276050 5.218772 0.000069 -0.000070 0.000126 df H 14.447948 4.817835 6.867847 -0.000026 0.000059 -0.000069 df H 14.932330 7.769320 5.271482 0.000071 0.000050 0.000052 df H 7.653259 16.662252 21.486773 0.000014 0.000071 -0.000019 df H 5.086310 14.444507 21.273568 0.000040 -0.000021 -0.000010 df H 4.755235 17.564582 19.989314 -0.000043 -0.000063 0.000064 df H 14.334934 4.873643 17.731618 -0.000009 0.000033 0.000026 df H 12.165089 6.501164 15.694862 -0.000036 0.000003 -0.000018 df H 11.075002 5.217959 18.648458 -0.000051 0.000028 -0.000033 df H 3.766938 23.053980 20.360295 0.000078 0.000128 0.000031 df H 3.732575 20.996714 17.648714 0.000016 0.000031 0.000046 df H 2.446858 24.125033 17.421495 0.000103 0.000050 0.000099 df H 3.153710 25.656328 8.480892 -0.000054 -0.000041 0.000008 df H 4.931634 25.568680 5.588079 -0.000079 -0.000091 0.000032 df H 6.119984 27.283577 8.269909 -0.000005 -0.000151 -0.000083 df H 13.959281 17.963672 4.310789 0.000025 -0.000082 -0.000049 df H 16.419777 19.238685 2.369146 -0.000065 0.000029 -0.000062 df H 13.177840 19.872694 1.614816 -0.000086 -0.000104 -0.000053 df H 15.540586 23.273114 22.062276 -0.000084 -0.000033 0.000032 df H 16.630527 20.762815 24.042734 0.000047 0.000064 -0.000116 df H 13.748013 22.384282 24.806483 -0.000041 0.000040 -0.000158 df H 10.971162 32.202508 19.637623 0.000013 0.000096 0.000023 df H 9.026938 29.689222 18.415277 0.000037 -0.000003 -0.000050 df H 11.445165 31.054493 16.470618 -0.000030 0.000027 -0.000070 df H 21.903840 32.765469 21.828262 -0.000035 -0.000039 -0.000128 df H 24.805919 31.731974 20.411647 0.000106 -0.000148 -0.000000 df H 22.713239 29.463821 21.800252 0.000221 -0.000056 -0.000044 df H 22.271462 32.632832 9.597103 0.000003 -0.000016 -0.000024 df H 22.176505 33.574881 6.332147 0.000036 -0.000076 -0.000033 df H 24.854233 31.851564 7.543714 0.000056 -0.000061 0.000011 df H 9.074482 29.747575 6.792794 0.000028 -0.000081 -0.000086 df H 11.549531 28.118452 5.149281 0.000099 0.000046 0.000019 df H 11.534956 31.517327 5.286483 -0.000211 0.000007 0.000183 df H 20.495968 20.959081 2.628767 -0.000164 0.000054 -0.000072 df H 22.779490 23.256728 1.620144 -0.000029 -0.000037 0.000082 df H 20.860045 23.847061 4.354626 0.000160 0.000161 -0.000180 df H 31.696963 27.759908 5.742113 -0.000082 0.000109 -0.000072 df H 32.663964 25.908900 8.419224 -0.000037 0.000093 -0.000066 df H 32.665349 29.295636 8.613081 -0.000133 0.000063 -0.000024 df H 28.274995 30.882952 17.850302 0.000130 -0.000029 -0.000093 df H 31.631569 30.410939 17.722407 0.000105 -0.000033 0.000056 df H 29.946374 29.790651 20.603376 -0.000004 -0.000065 0.000023 df H 21.454157 19.874917 24.163371 -0.000086 0.000026 0.000076 df H 24.363326 21.462814 24.876847 -0.000066 -0.000040 0.000203 df H 24.134871 19.455120 22.146488 0.000037 -0.000135 -0.000008 df H 33.080739 21.878720 18.672902 -0.000017 -0.000024 -0.000030 df H 33.003287 19.178461 16.620027 0.000011 -0.000075 0.000079 df H 34.269463 18.881324 19.760839 0.000003 -0.000009 0.000010 df H 26.858279 7.243339 20.415288 -0.000015 -0.000028 0.000022 df H 25.945882 10.206033 21.774170 0.000020 0.000002 -0.000064 df H 29.197209 9.215869 21.865593 0.000117 -0.000182 -0.000010 df H 29.070786 9.132860 9.595967 -0.000047 -0.000023 -0.000026 df H 30.117354 8.963121 6.366125 -0.000049 0.000024 0.000023 df H 27.223058 7.439506 7.314988 0.000001 0.000024 -0.000017 df H 33.610527 22.020324 7.427665 -0.000092 0.000040 -0.000021 df H 30.871080 21.034066 5.685573 -0.000014 -0.000089 -0.000095 df H 33.663441 19.092077 5.734198 0.000094 -0.000028 -0.000017 df H 22.373889 15.121043 4.406214 -0.000173 0.000185 -0.000023 df H 20.085186 16.486567 2.321336 -0.000036 -0.000078 -0.000135 df H 21.246673 13.355145 1.738704 0.000171 -0.000028 0.000134 df H 18.150434 3.581358 8.260568 0.000088 0.000065 -0.000188 df H 21.049983 1.852583 8.556687 0.000092 0.000147 -0.000133 df H 20.307805 3.425675 5.642619 0.000068 -0.000046 -0.000108 df H 24.521202 4.851370 17.807427 -0.000113 0.000010 -0.000042 df H 22.481393 2.159241 17.515191 -0.000069 0.000108 -0.000121 df H 22.663790 3.815073 20.471589 -0.000284 -0.000136 -0.000074 df H 18.083083 16.079589 24.079645 -0.000002 0.000004 -0.000082 df H 18.062622 12.760393 24.787194 -0.000017 -0.000047 0.000007 df H 16.512387 13.924409 21.994982 0.000072 -0.000042 -0.000053 df binding energy -20.8371774Ha -567.00869eV -13075.787kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6426234Ha Electrostatic = -0.4506796Ha Exchange-correlation = 7.3433072Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931039Ha ===================== Total DFT-D energy = -18979.0195875Ha Total Energy Binding E Time Iter Ef -18979.019587Ha -20.8371774Ha 28.5m 15 Df binding energy extrapolated to T=0K -20.8371774 Ha -567.00869 eV Evaluating last optimization step: Predicted energy change = -0.281E-04 Ha Actual energy change = -0.526E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320469 9.845140 9.390337 2 S 6.964781 10.222167 11.366055 3 Au 8.934913 11.216585 4.687480 4 S 7.783153 11.905953 2.660951 5 Au 9.519854 12.886801 7.071304 6 Au 11.662768 14.295885 8.280508 7 Au 7.027795 13.514927 5.806330 8 Au 7.731316 8.164604 7.014215 9 Au 5.409700 9.369416 8.168855 10 Au 8.490249 5.683344 5.812709 11 Au 12.312980 11.899128 7.131652 12 Au 14.245113 10.733164 8.743288 13 Au 11.585963 13.978722 5.465099 14 Au 14.546351 10.857850 5.953188 15 Au 7.219659 11.073781 7.022339 16 S 3.791610 7.851693 9.120051 17 S 16.625118 9.922603 5.133162 18 Au 12.730741 8.984856 7.117548 19 Au 10.625522 11.500036 9.438015 20 S 11.647788 12.464932 11.413837 21 Au 11.642145 10.372279 4.749287 22 S 12.841916 10.999593 2.731056 23 Au 12.851684 6.424359 8.285113 24 S 11.287177 15.403083 3.555976 25 S 11.233925 16.417773 9.352821 26 Au 10.468189 7.075250 7.090557 27 S 14.878801 5.647071 9.356844 28 Au 12.671044 6.693441 5.462609 29 S 14.105115 6.299453 3.573330 30 S 15.721410 10.103292 10.530893 31 Au 8.458661 5.964320 8.627599 32 S 7.142880 4.774637 10.252880 33 S 6.688871 4.349018 4.914865 34 S 6.820264 15.755302 4.911727 35 Au 10.909003 8.680712 9.443841 36 S 11.188915 7.311855 11.425103 37 Au 9.552032 8.457128 4.693525 38 S 9.568434 7.115976 2.664539 39 Au 7.205663 13.359049 8.611946 40 Au 5.790307 9.399585 5.362136 41 S 4.718966 8.349420 3.481936 42 S 6.930540 14.902623 10.433242 43 Au 5.478100 6.324102 9.675491 44 Au 5.724710 6.362891 4.209283 45 Au 9.085180 15.646223 9.883159 46 Au 9.051358 15.562757 4.231763 47 Au 15.283615 7.888816 9.910560 48 Au 15.351786 8.123350 4.348082 49 Au 10.505782 5.224950 3.707771 50 S 11.561522 3.345273 4.660908 51 Au 11.005785 3.484834 6.938116 52 Au 10.932701 5.285314 10.243333 53 S 10.606172 3.173801 9.233921 54 Au 13.957187 12.778623 3.792343 55 S 15.038088 14.660684 4.710350 56 Au 15.164838 14.154717 6.999708 57 Au 13.574397 13.248651 10.296902 58 S 15.591242 13.975167 9.303829 59 Au 5.662095 12.007894 3.678491 60 S 3.492813 12.010270 4.606286 61 Au 3.828697 12.363883 6.905019 62 Au 5.342025 11.491193 10.218316 63 S 3.701513 12.850267 9.200708 64 Au 9.998080 10.010253 7.071696 65 C 2.958763 8.222290 4.004561 66 C 7.186363 3.506102 3.357757 67 C 3.214115 8.468013 10.755218 68 C 6.704504 3.231883 9.347474 69 C 2.072905 12.146071 9.681275 70 C 2.675362 13.558409 4.051702 71 C 7.690715 10.362198 1.670582 72 C 7.912008 11.481584 12.311411 73 C 5.778081 16.158556 9.739401 74 C 12.075986 16.534928 10.983274 75 C 12.065871 16.994245 4.055875 76 C 5.868275 15.753480 3.338902 77 C 11.561736 11.851466 1.725718 78 C 16.780962 14.625920 4.133738 79 C 15.795624 15.731069 9.807479 80 C 12.237020 11.006072 12.357867 81 C 17.381089 10.488643 9.832820 82 C 14.522103 4.869052 10.985556 83 C 15.064150 4.799130 4.031101 84 C 17.185313 10.791641 3.613154 85 C 10.973711 7.793962 1.696137 86 C 10.657855 1.858059 4.078719 87 C 12.027317 2.124093 9.741543 88 C 9.590055 7.499669 12.313760 89 H 2.467468 7.478772 3.364375 90 H 2.507472 9.211538 3.858236 91 H 2.878598 7.927961 5.056616 92 H 6.284028 3.321143 2.761655 93 H 7.645525 2.549489 3.634308 94 H 7.901849 4.111347 2.789548 95 H 4.049930 8.817284 11.370311 96 H 2.691559 7.643704 11.257487 97 H 2.516362 9.294776 10.577889 98 H 7.585721 2.579021 9.383168 99 H 6.437488 3.440268 8.305363 100 H 5.860639 2.761225 9.868339 101 H 1.993378 12.199641 10.774204 102 H 1.975194 11.110982 9.339297 103 H 1.294821 12.766418 9.219058 104 H 1.668871 13.576744 4.487895 105 H 2.609709 13.530363 2.957084 106 H 3.238556 14.437847 4.376247 107 H 7.386934 9.505966 2.281171 108 H 8.688972 10.180674 1.253698 109 H 6.973413 10.516177 0.854524 110 H 8.223724 12.315602 11.674854 111 H 8.800496 10.987209 12.722867 112 H 7.275135 11.845252 13.127026 113 H 5.805689 17.040834 10.391783 114 H 4.776850 15.710860 9.744945 115 H 6.056521 16.433330 8.715875 116 H 11.591013 17.338740 11.551019 117 H 13.126727 16.791838 10.801379 118 H 12.019329 15.591583 11.536197 119 H 11.785550 17.268551 5.078568 120 H 11.735301 17.767062 3.350828 121 H 13.152294 16.855122 3.991961 122 H 4.802009 15.741739 3.594592 123 H 6.111748 14.879644 2.724882 124 H 6.104036 16.678251 2.797486 125 H 10.845999 11.091068 1.391084 126 H 12.054387 12.306930 0.857343 127 H 11.038660 12.619321 2.304369 128 H 16.773310 14.689911 3.038595 129 H 17.285025 13.710400 4.455261 130 H 17.285758 15.502583 4.557846 131 H 14.962483 16.342555 9.445973 132 H 16.738705 16.092776 9.378294 133 H 15.846939 15.764534 10.902837 134 H 11.353051 10.517353 12.786705 135 H 12.892517 11.357632 13.164260 136 H 12.771624 10.295206 11.719417 137 H 17.505573 11.577720 9.881274 138 H 17.464588 10.148804 8.794939 139 H 18.134619 9.991566 10.456986 140 H 14.212789 3.833010 10.803305 141 H 13.729969 5.400800 11.522395 142 H 15.450497 4.876828 11.570774 143 H 15.383598 4.832901 5.077967 144 H 15.937417 4.743079 3.368808 145 H 14.405822 3.936817 3.870925 146 H 17.785925 11.652654 3.930551 147 H 16.336272 11.130748 3.008676 148 H 17.813926 10.103092 3.034407 149 H 11.839752 8.001711 2.331668 150 H 10.628623 8.724315 1.228398 151 H 11.243255 7.067238 0.920083 152 H 9.604796 1.895173 4.371304 153 H 11.139171 0.980345 4.528004 154 H 10.746428 1.812789 2.985945 155 H 12.976061 2.567235 9.423284 156 H 11.896641 1.142621 9.268640 157 H 11.993161 2.018850 10.833098 158 H 9.569156 8.508952 12.742399 159 H 9.558328 6.752509 13.116818 160 H 8.737979 7.368480 11.639243 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.862E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.120724 Norm of Displacement of Cartesian Coordinates: 0.258423 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 63 -18979.0195875 -0.0000526 0.000545 0.063798 Step 63 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.525747E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.544597E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.637977E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626109Ha -20.4436991Ha 1.46E-02 28.5m 1 Ef -18978.619555Ha -20.4371453Ha 1.14E-02 28.6m 2 Ef -18978.627383Ha -20.4449730Ha 2.48E-03 28.6m 3 Ef -18978.626678Ha -20.4442683Ha 1.21E-03 28.6m 4 Ef -18978.626570Ha -20.4441602Ha 8.24E-04 28.6m 5 Ef -18978.626529Ha -20.4441189Ha 5.44E-04 28.6m 6 Ef -18978.626527Ha -20.4441172Ha 9.11E-05 28.7m 7 Ef -18978.626547Ha -20.4441373Ha 3.83E-05 28.7m 8 Ef -18978.626552Ha -20.4441419Ha 1.93E-05 28.7m 9 Ef -18978.626554Ha -20.4441435Ha 1.09E-05 28.7m 10 Ef -18978.626554Ha -20.4441443Ha 6.30E-06 28.7m 11 Ef -18978.626555Ha -20.4441449Ha 2.57E-06 28.8m 12 Ef -18978.626555Ha -20.4441453Ha 1.25E-06 28.8m 13 Ef -18978.626556Ha -20.4441455Ha 7.42E-07 28.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17089Ha -4.650eV Energy of Lowest Unoccupied Molecular Orbital: -0.11495Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.727355 18.605593 17.747261 0.000385 0.000125 0.000009 df S 13.165424 19.340315 21.487364 0.000461 0.000387 -0.000514 df Au 16.891792 21.202826 8.860417 0.000401 -0.000460 -0.000421 df S 14.708481 22.498025 5.026119 0.000130 -0.001146 0.000613 df Au 17.987438 24.355668 13.362966 0.000059 0.000197 0.000441 df Au 22.028408 27.022155 15.648521 -0.000756 -0.002514 -0.000075 df Au 13.283806 25.540751 10.972028 0.000608 -0.002699 -0.000538 df Au 14.610710 15.426833 13.262069 -0.000032 -0.000293 -0.000625 df Au 10.221216 17.704501 15.442527 0.000787 0.002141 0.000795 df Au 16.043891 10.737714 10.987299 0.001524 0.001725 -0.000444 df Au 23.266843 22.489741 13.478370 -0.001165 -0.001224 0.000572 df Au 26.919408 20.285243 16.527188 0.004209 0.001838 -0.000393 df Au 21.888390 26.418947 10.327224 0.001665 0.002989 -0.000584 df Au 27.488799 20.523528 11.255442 -0.002705 0.000345 -0.000247 df Au 13.643349 20.927235 13.276519 0.002309 -0.001474 -0.000174 df S 7.167247 14.838832 17.251339 0.000578 -0.000869 -0.000756 df S 31.421632 18.758667 9.716680 -0.000209 -0.000621 0.000202 df Au 24.059425 16.983636 13.457418 0.000232 -0.001114 -0.000291 df Au 20.073966 21.735364 17.836179 -0.000367 -0.000070 0.000134 df S 22.013739 23.556085 21.571698 0.000557 -0.001350 -0.000365 df Au 21.995884 19.589633 8.982329 -0.000658 0.000082 -0.000420 df S 24.257169 20.778133 5.162533 -0.000574 0.000317 0.000016 df Au 24.293009 12.140603 15.664129 -0.001485 0.002379 -0.000066 df S 21.330962 29.101696 6.709233 -0.000020 -0.000261 -0.000247 df S 21.223538 31.031188 17.677170 0.000054 -0.000199 0.000167 df Au 19.784379 13.367939 13.404580 -0.000790 0.001534 0.000605 df S 28.120172 10.673254 17.687546 -0.000078 0.000269 0.000113 df Au 23.950936 12.648335 10.332440 0.001787 -0.002499 -0.000073 df S 26.665981 11.903410 6.764329 0.000306 -0.000472 -0.000138 df S 29.718616 19.092761 19.894888 -0.000705 -0.000602 0.000363 df Au 15.983393 11.268813 16.304207 -0.000205 -0.002972 0.000376 df S 13.504397 9.011490 19.381139 0.000520 -0.000049 0.000437 df S 12.642884 8.219685 9.282536 -0.000373 0.000921 0.000181 df S 12.890190 29.778144 9.292347 0.000760 0.000250 0.000278 df Au 20.615773 16.401969 17.850375 -0.000336 -0.000135 -0.000257 df S 21.125531 13.800436 21.598427 -0.000227 0.000034 -0.000136 df Au 18.047450 15.977967 8.877319 0.000591 0.000704 -0.000695 df S 18.055787 13.441925 5.043142 0.000213 0.000331 0.001194 df Au 13.614481 25.249694 16.276716 -0.002900 0.002839 0.000312 df Au 10.945643 17.756584 10.137550 -0.003482 0.000676 -0.000433 df S 8.925473 15.778543 6.580884 0.000630 -0.000502 0.000007 df S 13.087448 28.167677 19.714082 0.000167 -0.000108 0.000026 df Au 10.357991 11.947111 18.294039 -0.000164 0.000025 0.000284 df Au 10.816994 12.021335 7.948882 -0.000220 0.000080 0.000148 df Au 17.160755 29.572697 18.676888 -0.000040 -0.000066 0.000035 df Au 17.106462 29.402884 7.999067 -0.000010 -0.000144 -0.000006 df Au 28.893398 14.904666 18.738921 0.000216 -0.000025 -0.000045 df Au 29.011175 15.358300 8.231812 -0.000156 0.000053 0.000008 df Au 19.844466 9.871723 7.001904 -0.001357 -0.001617 -0.002112 df S 21.853584 6.321261 8.789496 0.000922 0.000686 0.000604 df Au 20.805138 6.580101 13.095144 -0.000509 -0.000294 -0.000190 df Au 20.654113 9.978983 19.350392 0.001302 -0.000165 0.000347 df S 20.048146 5.990684 17.432707 -0.000876 0.000391 0.000013 df Au 26.371989 24.138296 7.165238 0.000453 -0.000277 -0.000225 df S 28.422583 27.694523 8.894997 -0.000222 0.000124 0.000120 df Au 28.658196 26.744550 13.223623 -0.000167 0.000129 0.000184 df Au 25.649094 25.037840 19.455187 -0.000280 0.002516 0.001340 df S 29.459666 26.412162 17.578880 0.000238 -0.001260 -0.000649 df Au 10.702850 22.695454 6.948340 -0.000754 0.001884 -0.001702 df S 6.603654 22.703624 8.697741 0.000482 -0.000758 0.000827 df Au 7.237193 23.368932 13.040513 -0.000077 -0.000086 -0.000066 df Au 10.099250 21.724155 19.306617 -0.001350 -0.001148 0.000767 df S 6.995677 24.283247 17.378080 0.000987 0.000621 -0.000541 df Au 18.893739 18.915182 13.367168 -0.000096 0.000059 0.001110 df C 5.595474 15.543500 7.558297 -0.000149 0.000022 0.000077 df C 13.581651 6.622788 6.341118 0.000041 -0.000066 -0.000414 df C 6.088067 16.006641 20.345284 -0.000184 0.000193 0.000520 df C 12.674917 6.097768 17.665615 -0.000049 -0.000498 -0.000264 df C 3.921021 22.941089 18.280608 -0.000294 -0.000120 0.000066 df C 5.061104 25.630177 7.648942 0.000107 -0.000223 0.000146 df C 14.530789 19.583162 3.154530 0.000081 0.000387 0.000497 df C 14.959231 21.728641 23.259928 0.000266 0.000156 0.000386 df C 10.911042 30.542266 18.403443 0.000048 -0.000083 0.000094 df C 22.813613 31.242574 20.759689 -0.000242 0.000262 0.000186 df C 22.798979 32.109917 7.658633 0.000011 0.000354 0.000118 df C 11.086228 29.779223 6.322369 0.000025 -0.000198 -0.000147 df C 21.833430 22.387663 3.270777 -0.000089 -0.000227 0.000380 df C 31.717708 27.620644 7.811598 0.000080 0.000040 -0.000124 df C 29.843305 29.732078 18.524131 -0.000070 -0.000285 0.000013 df C 23.133450 20.800648 23.350603 -0.000015 0.000530 -0.000717 df C 32.850409 19.818815 18.562169 0.000019 0.000062 -0.000130 df C 27.445468 9.190294 20.759130 -0.000130 0.000048 0.000299 df C 28.493632 9.084635 7.647772 -0.000116 0.000315 -0.000058 df C 32.491448 20.401159 6.847992 0.000082 0.000216 -0.000129 df C 20.701416 14.724832 3.196683 0.000022 -0.000016 0.000050 df C 20.134762 3.516677 7.692538 0.000331 0.000267 0.000341 df C 22.732763 4.008261 18.400851 0.000659 -0.000324 0.000420 df C 18.094411 14.152742 23.263617 -0.000680 0.000038 0.000335 df H 4.667972 14.142860 6.342420 -0.000001 -0.000017 -0.000012 df H 4.746902 17.415066 7.283920 0.000012 -0.000019 0.000007 df H 5.436923 14.982823 9.544632 0.000017 -0.000004 -0.000021 df H 11.875474 6.276364 5.214603 -0.000051 -0.000026 0.000052 df H 14.445417 4.814087 6.867826 0.000039 -0.000004 0.000054 df H 14.936261 7.762484 5.266652 0.000011 -0.000029 0.000066 df H 7.673324 16.655550 21.505587 0.000013 -0.000002 -0.000075 df H 5.092751 14.453294 21.293161 0.000048 -0.000027 -0.000025 df H 4.778593 17.576889 20.012151 -0.000027 -0.000041 -0.000040 df H 14.342119 4.866415 17.727377 0.000004 0.000041 0.000035 df H 12.166239 6.496554 15.698633 0.000003 0.000051 0.000045 df H 11.083844 5.205112 18.652535 -0.000021 0.000052 0.000002 df H 3.765549 23.040243 20.345591 0.000046 0.000086 -0.000002 df H 3.745721 20.984905 17.632495 0.000049 0.000053 0.000044 df H 2.448093 24.108487 17.404371 0.000063 0.000116 0.000047 df H 3.156342 25.662450 8.466788 -0.000025 -0.000031 -0.000012 df H 4.944182 25.581157 5.579725 -0.000077 -0.000072 -0.000051 df H 6.121566 27.292590 8.268603 -0.000001 -0.000018 -0.000053 df H 13.948047 17.966939 4.306514 -0.000009 -0.000031 -0.000037 df H 16.418476 19.234247 2.371813 0.000005 0.000006 -0.000110 df H 13.181380 19.878098 1.607988 -0.000020 -0.000122 -0.000048 df H 15.551374 23.297083 22.048034 -0.000032 0.000098 -0.000044 df H 16.636377 20.795413 24.042930 0.000044 0.000038 -0.000083 df H 13.757567 22.426891 24.797887 -0.000010 0.000058 -0.000104 df H 10.964160 32.208771 19.636697 0.000010 0.000005 -0.000040 df H 9.018247 29.697583 18.413577 -0.000012 0.000003 -0.000031 df H 11.438322 31.061666 16.469780 -0.000006 0.000011 -0.000006 df H 21.902905 32.762957 21.835678 0.000057 -0.000013 -0.000057 df H 24.800809 31.722008 20.417733 0.000043 -0.000116 -0.000012 df H 22.698555 29.458205 21.800649 0.000135 -0.000066 -0.000092 df H 22.271983 32.621266 9.593796 0.000019 -0.000071 0.000009 df H 22.169608 33.573339 6.331781 0.000030 -0.000032 -0.000039 df H 24.852134 31.851434 7.533394 -0.000014 -0.000028 -0.000004 df H 9.071900 29.779292 6.810137 -0.000073 -0.000085 -0.000030 df H 11.526842 28.118116 5.168358 0.000086 0.000071 -0.000026 df H 11.548892 31.516834 5.289270 -0.000107 0.000136 0.000088 df H 20.494365 20.942822 2.628529 0.000001 -0.000121 0.000003 df H 22.758550 23.267274 1.635729 -0.000052 0.000092 -0.000058 df H 20.832917 23.822957 4.374612 0.000168 0.000225 -0.000067 df H 31.707188 27.737442 5.742048 -0.000124 0.000128 -0.000003 df H 32.665707 25.890178 8.425064 -0.000017 0.000077 -0.000026 df H 32.673914 29.276893 8.611423 -0.000076 0.000066 -0.000010 df H 28.260537 30.883486 17.853047 0.000097 0.000010 -0.000018 df H 31.616263 30.420916 17.697594 0.000051 -0.000017 0.000001 df H 29.957285 29.798608 20.593220 0.000041 -0.000041 0.000008 df H 21.468152 19.875495 24.170228 -0.000006 -0.000051 0.000141 df H 24.379497 21.464381 24.868422 -0.000156 -0.000052 0.000195 df H 24.136934 19.456883 22.139274 -0.000059 -0.000062 0.000007 df H 33.088680 21.876479 18.655720 0.000008 -0.000012 -0.000008 df H 32.998615 19.179360 16.599059 0.000036 -0.000077 0.000034 df H 34.278197 18.876416 19.734464 0.000004 0.000001 0.000003 df H 26.871773 7.231184 20.404585 -0.000010 0.000015 -0.000045 df H 25.941082 10.183454 21.773869 0.000032 -0.000026 -0.000057 df H 29.197058 9.209961 21.868647 0.000029 -0.000137 -0.000093 df H 29.097034 9.163170 9.625810 0.000003 -0.000039 0.000029 df H 30.145030 8.978766 6.397279 0.000012 -0.000033 -0.000022 df H 27.259309 7.445853 7.354287 0.000001 0.000037 0.000009 df H 33.638576 22.017715 7.453233 -0.000053 0.000052 0.000009 df H 30.890393 21.056436 5.709192 0.000002 -0.000102 -0.000036 df H 33.669739 19.094883 5.750521 0.000048 0.000025 0.000045 df H 22.354281 15.092206 4.383836 -0.000014 0.000157 0.000044 df H 20.053181 16.496518 2.337611 -0.000021 -0.000004 -0.000134 df H 21.182875 13.362942 1.709801 0.000183 -0.000041 0.000114 df H 18.147652 3.588972 8.256291 -0.000005 0.000028 -0.000176 df H 21.044188 1.853104 8.533042 0.000091 -0.000014 -0.000047 df H 20.289027 3.435977 5.626504 0.000021 0.000007 -0.000044 df H 24.526090 4.837582 17.790337 -0.000148 -0.000059 -0.000039 df H 22.480229 2.147190 17.522157 -0.000080 0.000096 -0.000047 df H 22.671943 3.825502 20.465193 -0.000253 -0.000146 -0.000059 df H 18.054183 16.057598 24.079325 0.000008 0.000041 -0.000111 df H 18.024616 12.734924 24.774936 0.000004 0.000006 -0.000061 df H 16.490392 13.912410 21.979632 0.000050 -0.000027 -0.000018 df binding energy -20.8373009Ha -567.01205eV -13075.865kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6415110Ha Electrostatic = -0.4501962Ha Exchange-correlation = 7.3416393Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931554Ha ===================== Total DFT-D energy = -18979.0197110Ha Total Energy Binding E Time Iter Ef -18979.019711Ha -20.8373009Ha 28.9m 15 Df binding energy extrapolated to T=0K -20.8373009 Ha -567.01205 eV Evaluating last optimization step: Predicted energy change = -0.862E-04 Ha Actual energy change = -0.124E-03 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.322558 9.845656 9.391446 2 S 6.966843 10.234454 11.370623 3 Au 8.938751 11.220052 4.688731 4 S 7.783393 11.905442 2.659708 5 Au 9.518543 12.888464 7.071377 6 Au 11.656932 14.299509 8.280841 7 Au 7.029487 13.515583 5.806147 8 Au 7.731655 8.163528 7.017985 9 Au 5.408835 9.368818 8.171833 10 Au 8.490062 5.682153 5.814228 11 Au 12.312283 11.901058 7.132446 12 Au 14.245137 10.734488 8.745811 13 Au 11.582837 13.980304 5.464932 14 Au 14.546446 10.860583 5.956124 15 Au 7.219749 11.074216 7.025631 16 S 3.792744 7.852372 9.129015 17 S 16.627611 9.926659 5.141846 18 Au 12.731699 8.987353 7.121359 19 Au 10.622686 11.501860 9.438500 20 S 11.649169 12.465343 11.415251 21 Au 11.639720 10.366387 4.753244 22 S 12.836341 10.995315 2.731895 23 Au 12.855307 6.424530 8.289100 24 S 11.287859 15.399954 3.550373 25 S 11.231013 16.420998 9.354356 26 Au 10.469443 7.074009 7.093399 27 S 14.880554 5.648043 9.359846 28 Au 12.674289 6.693210 5.467692 29 S 14.111030 6.299013 3.579529 30 S 15.726414 10.103454 10.527922 31 Au 8.458047 5.963199 8.627815 32 S 7.146219 4.768675 10.256057 33 S 6.690326 4.349670 4.912107 34 S 6.821195 15.757915 4.917298 35 Au 10.909397 8.679548 9.446011 36 S 11.179150 7.302876 11.429396 37 Au 9.550299 8.455176 4.697675 38 S 9.554711 7.113160 2.668716 39 Au 7.204473 13.361562 8.613267 40 Au 5.792185 9.396380 5.364560 41 S 4.723157 8.349645 3.482454 42 S 6.925579 14.905693 10.432243 43 Au 5.481213 6.322139 9.680789 44 Au 5.724107 6.361417 4.206367 45 Au 9.081080 15.649198 9.883384 46 Au 9.052350 15.559336 4.232924 47 Au 15.289728 7.887210 9.916210 48 Au 15.352053 8.127262 4.356087 49 Au 10.501239 5.223891 3.705248 50 S 11.564419 3.345067 4.651201 51 Au 11.009605 3.482040 6.929652 52 Au 10.929686 5.280650 10.239786 53 S 10.609022 3.170134 9.224991 54 Au 13.955455 12.773436 3.791680 55 S 15.040583 14.655310 4.707030 56 Au 15.165264 14.152606 6.997640 57 Au 13.572916 13.249454 10.295241 58 S 15.589384 13.976714 9.302342 59 Au 5.663704 12.009917 3.676903 60 S 3.494503 12.014240 4.602646 61 Au 3.829758 12.366306 6.900742 62 Au 5.344293 11.495928 10.216622 63 S 3.701953 12.850141 9.196084 64 Au 9.998136 10.009483 7.073601 65 C 2.960997 8.225266 3.999679 66 C 7.187100 3.504629 3.355575 67 C 3.221666 8.470350 10.766260 68 C 6.707277 3.226800 9.348241 69 C 2.074915 12.139902 9.673681 70 C 2.678221 13.562905 4.047646 71 C 7.689363 10.362963 1.669305 72 C 7.916084 11.498302 12.308624 73 C 5.773875 16.162271 9.738683 74 C 12.072444 16.532858 10.985554 75 C 12.064700 16.991836 4.052774 76 C 5.866579 15.758486 3.345653 77 C 11.553754 11.847041 1.730821 78 C 16.784288 14.616215 4.133719 79 C 15.792397 15.733538 9.802548 80 C 12.241695 11.007229 12.356607 81 C 17.383688 10.487665 9.822677 82 C 14.523516 4.863294 10.985259 83 C 15.078181 4.807382 4.047027 84 C 17.193734 10.795828 3.623801 85 C 10.954718 7.792046 1.691612 86 C 10.654857 1.860945 4.070716 87 C 12.029660 2.121081 9.737311 88 C 9.575150 7.489309 12.310576 89 H 2.470184 7.484079 3.356264 90 H 2.511953 9.215656 3.854484 91 H 2.877096 7.928569 5.050802 92 H 6.284230 3.321309 2.759449 93 H 7.644186 2.547505 3.634297 94 H 7.903929 4.107729 2.786992 95 H 4.060548 8.813738 11.380266 96 H 2.694968 7.648354 11.267856 97 H 2.528722 9.301289 10.589974 98 H 7.589523 2.575196 9.380924 99 H 6.438096 3.437828 8.307359 100 H 5.865317 2.754427 9.870496 101 H 1.992642 12.192372 10.766423 102 H 1.982150 11.104734 9.330715 103 H 1.295475 12.757662 9.209997 104 H 1.670264 13.579984 4.480431 105 H 2.616349 13.536965 2.952664 106 H 3.239393 14.442616 4.375556 107 H 7.380989 9.507695 2.278909 108 H 8.688283 10.178325 1.255109 109 H 6.975286 10.519037 0.850911 110 H 8.229433 12.328285 11.667317 111 H 8.803591 11.004458 12.722971 112 H 7.280191 11.867799 13.122476 113 H 5.801983 17.044147 10.391293 114 H 4.772251 15.715284 9.744045 115 H 6.052899 16.437126 8.715432 116 H 11.590518 17.337410 11.554943 117 H 13.124023 16.786564 10.804599 118 H 12.011558 15.588611 11.536406 119 H 11.785826 17.262430 5.076818 120 H 11.731651 17.766246 3.350634 121 H 13.151183 16.855053 3.986501 122 H 4.800643 15.758523 3.603769 123 H 6.099742 14.879466 2.734977 124 H 6.111411 16.677990 2.798961 125 H 10.845151 11.082464 1.390957 126 H 12.043306 12.312511 0.865590 127 H 11.024305 12.606566 2.314945 128 H 16.778721 14.678022 3.038561 129 H 17.285948 13.700492 4.458352 130 H 17.290291 15.492664 4.556969 131 H 14.954832 16.342837 9.447426 132 H 16.730606 16.098055 9.365163 133 H 15.852712 15.768744 10.897463 134 H 11.360457 10.517659 12.790334 135 H 12.901074 11.358461 13.159802 136 H 12.772715 10.296139 11.715600 137 H 17.509775 11.576534 9.872182 138 H 17.462115 10.149280 8.783844 139 H 18.139240 9.988969 10.443029 140 H 14.219930 3.826578 10.797641 141 H 13.727429 5.388852 11.522235 142 H 15.450418 4.873702 11.572390 143 H 15.397487 4.848941 5.093760 144 H 15.952063 4.751358 3.385294 145 H 14.425005 3.940176 3.891721 146 H 17.800768 11.651273 3.944081 147 H 16.346492 11.142586 3.021174 148 H 17.817259 10.104577 3.043044 149 H 11.829376 7.986452 2.319826 150 H 10.611686 8.729581 1.237010 151 H 11.209495 7.071364 0.904788 152 H 9.603324 1.899202 4.369041 153 H 11.136105 0.980620 4.515492 154 H 10.736491 1.818240 2.977418 155 H 12.978648 2.559938 9.414241 156 H 11.896025 1.136244 9.272326 157 H 11.997475 2.024368 10.829714 158 H 9.553862 8.497315 12.742230 159 H 9.538216 6.739032 13.110331 160 H 8.726340 7.362131 11.631120 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.441E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.084168 Norm of Displacement of Cartesian Coordinates: 0.149916 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 64 -18979.0197110 -0.0001235 0.000527 0.035233 Step 64 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.123502E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.527453E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.352328E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626418Ha -20.4440079Ha 1.46E-02 29.0m 1 Ef -18978.619607Ha -20.4371967Ha 1.14E-02 29.0m 2 Ef -18978.627418Ha -20.4450081Ha 2.48E-03 29.0m 3 Ef -18978.626717Ha -20.4443071Ha 1.21E-03 29.0m 4 Ef -18978.626611Ha -20.4442014Ha 8.30E-04 29.0m 5 Ef -18978.626572Ha -20.4441616Ha 5.62E-04 29.1m 6 Ef -18978.626569Ha -20.4441588Ha 9.07E-05 29.1m 7 Ef -18978.626589Ha -20.4441795Ha 3.76E-05 29.1m 8 Ef -18978.626593Ha -20.4441834Ha 1.85E-05 29.1m 9 Ef -18978.626595Ha -20.4441848Ha 1.06E-05 29.1m 10 Ef -18978.626596Ha -20.4441859Ha 5.85E-06 29.2m 11 Ef -18978.626597Ha -20.4441869Ha 2.44E-06 29.2m 12 Ef -18978.626597Ha -20.4441874Ha 1.05E-06 29.2m 13 Ef -18978.626598Ha -20.4441876Ha 6.30E-07 29.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17084Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11496Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.727659 18.604754 17.747966 0.000513 0.000144 -0.000257 df S 13.164525 19.351884 21.491115 0.000299 0.000593 -0.000283 df Au 16.895582 21.206772 8.862682 0.000601 -0.000288 -0.000318 df S 14.707457 22.497031 5.026250 -0.000017 -0.001223 0.000558 df Au 17.985626 24.357074 13.363805 0.000044 0.000323 0.000346 df Au 22.020835 27.025719 15.650176 -0.000848 -0.002412 -0.000048 df Au 13.286041 25.541488 10.972623 0.000685 -0.002624 -0.000597 df Au 14.610472 15.425285 13.265444 -0.000023 -0.000340 -0.000610 df Au 10.219764 17.702727 15.444342 0.000695 0.002086 0.000803 df Au 16.042735 10.736308 10.987048 0.001434 0.001673 -0.000415 df Au 23.265918 22.491623 13.480245 -0.001138 -0.001321 0.000497 df Au 26.918425 20.285671 16.532042 0.004228 0.001788 -0.000230 df Au 21.884317 26.420849 10.329028 0.001555 0.003018 -0.000510 df Au 27.488334 20.526495 11.258522 -0.002698 0.000301 -0.000295 df Au 13.643143 20.927500 13.280301 0.002362 -0.001451 -0.000014 df S 7.168694 14.838361 17.259622 0.000406 -0.000794 -0.000640 df S 31.423868 18.763444 9.725323 -0.000185 -0.000424 0.000117 df Au 24.060434 16.986362 13.462120 0.000253 -0.000878 -0.000323 df Au 20.071516 21.735345 17.836702 -0.000502 -0.000063 0.000028 df S 22.018179 23.551769 21.572771 0.000637 -0.001303 -0.000370 df Au 21.995192 19.581945 8.987454 -0.000832 -0.000065 -0.000260 df S 24.256352 20.769081 5.164784 -0.000647 0.000291 -0.000084 df Au 24.295972 12.140093 15.668753 -0.001237 0.002214 0.000087 df S 21.331614 29.098670 6.705327 0.000064 -0.000243 -0.000390 df S 21.218638 31.034163 17.680500 0.000097 -0.000155 0.000132 df Au 19.785171 13.365670 13.406642 -0.000879 0.001554 0.000534 df S 28.120715 10.674100 17.692079 -0.000219 0.000391 0.000129 df Au 23.953682 12.648733 10.336825 0.001834 -0.002560 -0.000104 df S 26.670212 11.905426 6.769310 0.000161 -0.000476 -0.000328 df S 29.722717 19.092544 19.893987 -0.000777 -0.000659 0.000267 df Au 15.980637 11.266047 16.301254 -0.000168 -0.002848 0.000181 df S 13.504072 9.002711 19.378851 0.000459 -0.000247 0.000488 df S 12.643213 8.220476 9.277265 -0.000296 0.000962 0.000105 df S 12.891767 29.781516 9.300154 0.000633 0.000291 0.000350 df Au 20.618151 16.400853 17.853181 -0.000264 0.000003 -0.000407 df S 21.119959 13.792338 21.603634 -0.000317 -0.000225 0.000099 df Au 18.045408 15.976643 8.882215 0.000644 0.000671 -0.000587 df S 18.046930 13.440745 5.048057 0.000175 0.000222 0.001306 df Au 13.612652 25.251940 16.278346 -0.002899 0.002857 0.000418 df Au 10.948312 17.753209 10.139382 -0.003468 0.000529 -0.000534 df S 8.931474 15.781469 6.578693 0.000710 -0.000550 0.000106 df S 13.080306 28.170869 19.712983 0.000117 -0.000180 -0.000069 df Au 10.362793 11.945661 18.293473 -0.000041 0.000097 0.000211 df Au 10.816958 12.021306 7.943496 -0.000288 0.000098 0.000127 df Au 17.154580 29.575872 18.678109 -0.000049 -0.000080 0.000062 df Au 17.107960 29.400086 8.002715 0.000075 -0.000164 0.000074 df Au 28.897961 14.903147 18.745369 0.000245 -0.000087 0.000013 df Au 29.011554 15.362620 8.240058 -0.000172 -0.000126 0.000096 df Au 19.842881 9.872290 7.001998 -0.001425 -0.001650 -0.002068 df S 21.856891 6.322536 8.784081 0.001043 0.000777 0.000643 df Au 20.807245 6.583030 13.089439 -0.000565 -0.000253 -0.000132 df Au 20.651082 9.975841 19.348678 0.001354 -0.000153 0.000345 df S 20.048275 5.990246 17.424930 -0.000781 0.000348 -0.000075 df Au 26.372181 24.132059 7.162373 0.000530 -0.000269 -0.000207 df S 28.424851 27.689674 8.887789 -0.000195 0.000151 0.000072 df Au 28.658305 26.743689 13.217666 -0.000078 0.000116 0.000155 df Au 25.648452 25.037115 19.451189 -0.000323 0.002413 0.001328 df S 29.456980 26.415819 17.573836 0.000200 -0.001297 -0.000604 df Au 10.703314 22.698390 6.948771 -0.000718 0.001897 -0.001704 df S 6.603469 22.709048 8.695334 0.000532 -0.000806 0.000880 df Au 7.235628 23.373390 13.037860 -0.000097 -0.000128 -0.000013 df Au 10.099221 21.728512 19.303471 -0.001345 -0.001221 0.000716 df S 6.993695 24.285109 17.375228 0.000984 0.000631 -0.000550 df Au 18.893593 18.913887 13.369446 -0.000065 0.000009 0.001068 df C 5.599120 15.549079 7.548140 -0.000120 0.000047 0.000054 df C 13.582859 6.622046 6.337471 0.000110 -0.000020 -0.000335 df C 6.098643 16.006869 20.355695 -0.000145 0.000146 0.000478 df C 12.671633 6.092057 17.660461 -0.000106 -0.000461 -0.000251 df C 3.921805 22.935292 18.274003 -0.000121 -0.000089 0.000101 df C 5.061695 25.635838 7.644215 0.000016 -0.000209 0.000125 df C 14.525645 19.583962 3.152266 -0.000048 0.000393 0.000300 df C 14.962731 21.741581 23.255952 0.000168 0.000138 0.000254 df C 10.905329 30.547124 18.402837 0.000047 0.000024 0.000087 df C 22.807473 31.238012 20.764107 -0.000095 0.000104 0.000070 df C 22.798207 32.107173 7.655822 0.000044 0.000260 0.000127 df C 11.083163 29.785828 6.332903 -0.000057 -0.000244 -0.000095 df C 21.828455 22.373914 3.274675 -0.000038 -0.000195 0.000287 df C 31.721148 27.607980 7.809913 -0.000006 0.000047 -0.000096 df C 29.838685 29.736805 18.516846 0.000026 -0.000204 -0.000009 df C 23.145734 20.795692 23.346765 -0.000015 0.000515 -0.000511 df C 32.852020 19.819722 18.555647 0.000034 0.000021 -0.000112 df C 27.448049 9.186069 20.761190 -0.000028 -0.000049 0.000242 df C 28.506371 9.094698 7.662285 -0.000101 0.000438 0.000009 df C 32.500072 20.403355 6.857881 0.000105 0.000192 -0.000167 df C 20.686104 14.724060 3.190991 0.000042 0.000094 -0.000122 df C 20.130423 3.521001 7.689140 0.000247 0.000338 0.000116 df C 22.733024 4.011609 18.397107 0.000446 -0.000215 0.000233 df C 18.087988 14.146208 23.265524 -0.000571 -0.000072 0.000333 df H 4.672714 14.151622 6.327625 -0.000016 -0.000028 -0.000032 df H 4.753115 17.422040 7.275392 -0.000002 -0.000032 0.000024 df H 5.435072 14.985002 9.533142 0.000010 -0.000003 -0.000009 df H 11.877254 6.278190 5.208957 -0.000101 0.000013 -0.000011 df H 14.443483 4.812293 6.866052 0.000057 -0.000034 0.000107 df H 14.939665 7.759419 5.263395 -0.000034 -0.000058 0.000041 df H 7.687380 16.648516 21.515151 0.000005 -0.000028 -0.000081 df H 5.098266 14.456565 21.303136 0.000053 -0.000019 -0.000019 df H 4.795061 17.582488 20.025073 -0.000012 -0.000022 -0.000090 df H 14.338632 4.860172 17.718550 0.000011 0.000032 0.000032 df H 12.161148 6.493740 15.694625 0.000035 0.000061 0.000063 df H 11.082009 5.198184 18.648462 0.000014 0.000052 0.000021 df H 3.763116 23.031694 20.338877 0.000021 0.000045 -0.000010 df H 3.752044 20.979361 17.623755 0.000046 0.000077 0.000029 df H 2.446343 24.099107 17.396842 0.000016 0.000125 0.000004 df H 3.154943 25.666105 8.457345 0.000005 -0.000029 -0.000016 df H 4.950503 25.588319 5.574627 -0.000057 -0.000063 -0.000084 df H 6.118890 27.299067 8.267801 -0.000015 0.000055 -0.000036 df H 13.936586 17.969175 4.303048 -0.000006 0.000000 0.000005 df H 16.414061 19.230363 2.373303 0.000046 -0.000022 -0.000096 df H 13.179960 19.884339 1.603828 0.000023 -0.000095 -0.000008 df H 15.559725 23.304858 22.039651 0.000021 0.000127 -0.000079 df H 16.637078 20.805758 24.042150 0.000025 0.000001 -0.000035 df H 13.763957 22.447147 24.793074 0.000029 0.000040 -0.000015 df H 10.959091 32.212566 19.637203 0.000002 -0.000051 -0.000058 df H 9.012037 29.703411 18.412546 -0.000033 0.000002 -0.000004 df H 11.433735 31.067007 16.469731 0.000015 -0.000004 0.000034 df H 21.899463 32.758940 21.842055 0.000076 0.000010 0.000014 df H 24.795510 31.714869 20.424391 -0.000018 -0.000032 -0.000015 df H 22.686021 29.453046 21.803168 0.000017 -0.000036 -0.000078 df H 22.273461 32.615994 9.592263 0.000019 -0.000070 0.000016 df H 22.165640 33.572141 6.332140 0.000010 0.000004 -0.000021 df H 24.851430 31.851568 7.527455 -0.000050 0.000003 -0.000011 df H 9.070044 29.802303 6.825654 -0.000096 -0.000097 0.000019 df H 11.508538 28.117300 5.183670 0.000084 0.000081 -0.000056 df H 11.557716 31.515237 5.291264 -0.000011 0.000161 -0.000008 df H 20.499589 20.922611 2.626840 0.000093 -0.000142 0.000082 df H 22.749517 23.264974 1.643321 -0.000073 0.000104 -0.000139 df H 20.816484 23.797007 4.384210 0.000092 0.000168 0.000038 df H 31.714864 27.720172 5.740192 -0.000127 0.000116 0.000025 df H 32.664423 25.876835 8.428661 -0.000019 0.000067 -0.000018 df H 32.680075 29.263679 8.607745 -0.000034 0.000066 -0.000010 df H 28.249789 30.885256 17.855052 0.000058 0.000014 0.000050 df H 31.605419 30.429539 17.680487 0.000013 -0.000029 -0.000026 df H 29.964074 29.803643 20.585370 0.000057 -0.000037 0.000008 df H 21.484882 19.867818 24.172086 0.000045 -0.000106 0.000093 df H 24.399086 21.459428 24.858159 -0.000145 -0.000057 0.000106 df H 24.144811 19.454205 22.129480 -0.000079 0.000001 0.000007 df H 33.090769 21.877234 18.652579 0.000018 0.000001 0.000005 df H 32.995481 19.184562 16.590649 0.000039 -0.000056 -0.000007 df H 34.282080 18.875187 19.723340 0.000004 0.000016 0.000006 df H 26.881865 7.225316 20.403974 -0.000028 0.000049 -0.000065 df H 25.939234 10.172585 21.776009 0.000036 -0.000021 -0.000013 df H 29.198066 9.212256 21.872670 -0.000029 -0.000060 -0.000109 df H 29.109819 9.181689 9.640021 0.000032 -0.000040 0.000048 df H 30.158303 8.989329 6.412222 0.000048 -0.000061 -0.000042 df H 27.277695 7.450578 7.373955 0.000012 0.000007 0.000025 df H 33.656261 22.012740 7.464985 -0.000025 0.000035 0.000035 df H 30.901166 21.068500 5.721766 0.000007 -0.000092 0.000004 df H 33.670853 19.092590 5.758028 0.000021 0.000053 0.000086 df H 22.349815 15.073655 4.368712 0.000075 0.000088 0.000072 df H 20.040902 16.505023 2.349479 -0.000016 0.000018 -0.000101 df H 21.147643 13.370219 1.690283 0.000147 -0.000040 0.000089 df H 18.145229 3.595574 8.259558 -0.000024 -0.000015 -0.000106 df H 21.038836 1.854966 8.526578 0.000072 -0.000103 0.000033 df H 20.278582 3.442162 5.622834 0.000032 0.000038 0.000013 df H 24.526139 4.837242 17.780772 -0.000122 -0.000064 0.000023 df H 22.479526 2.145026 17.530109 -0.000061 0.000034 0.000007 df H 22.677351 3.841013 20.462820 -0.000181 -0.000113 -0.000008 df H 18.050405 16.049457 24.085319 0.000004 0.000063 -0.000099 df H 18.013257 12.725522 24.773776 0.000011 0.000053 -0.000078 df H 16.484253 13.912342 21.979698 0.000009 -0.000004 -0.000004 df binding energy -20.8373694Ha -567.01391eV -13075.908kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6411519Ha Electrostatic = -0.4502217Ha Exchange-correlation = 7.3412637Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3931818Ha ===================== Total DFT-D energy = -18979.0197794Ha Total Energy Binding E Time Iter Ef -18979.019779Ha -20.8373694Ha 29.3m 15 Df binding energy extrapolated to T=0K -20.8373694 Ha -567.01391 eV Evaluating last optimization step: Predicted energy change = -0.441E-04 Ha Actual energy change = -0.685E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.322719 9.845212 9.391819 2 S 6.966366 10.240576 11.372608 3 Au 8.940757 11.222140 4.689929 4 S 7.782851 11.904916 2.659777 5 Au 9.517584 12.889208 7.071821 6 Au 11.652924 14.301395 8.281716 7 Au 7.030670 13.515974 5.806462 8 Au 7.731529 8.162709 7.019770 9 Au 5.408066 9.367880 8.172794 10 Au 8.489450 5.681410 5.814095 11 Au 12.311794 11.902054 7.133438 12 Au 14.244617 10.734715 8.748380 13 Au 11.580682 13.981311 5.465886 14 Au 14.546200 10.862153 5.957753 15 Au 7.219640 11.074356 7.027633 16 S 3.793509 7.852123 9.133398 17 S 16.628795 9.929187 5.146420 18 Au 12.732234 8.988796 7.123847 19 Au 10.621389 11.501849 9.438776 20 S 11.651518 12.463059 11.415819 21 Au 11.639354 10.362319 4.755956 22 S 12.835908 10.990525 2.733086 23 Au 12.856875 6.424260 8.291547 24 S 11.288204 15.398353 3.548306 25 S 11.228420 16.422572 9.356118 26 Au 10.469862 7.072808 7.094490 27 S 14.880842 5.648490 9.362245 28 Au 12.675743 6.693421 5.470012 29 S 14.113268 6.300080 3.582165 30 S 15.728585 10.103339 10.527444 31 Au 8.456589 5.961735 8.626252 32 S 7.146047 4.764029 10.254846 33 S 6.690500 4.350089 4.909317 34 S 6.822029 15.759699 4.921429 35 Au 10.910656 8.678958 9.447496 36 S 11.176201 7.298591 11.432151 37 Au 9.549219 8.454475 4.700266 38 S 9.550024 7.112536 2.671317 39 Au 7.203505 13.362751 8.614130 40 Au 5.793597 9.394594 5.365530 41 S 4.726332 8.351194 3.481295 42 S 6.921800 14.907382 10.431661 43 Au 5.483754 6.321371 9.680489 44 Au 5.724088 6.361401 4.203517 45 Au 9.077813 15.650877 9.884029 46 Au 9.053143 15.557856 4.234854 47 Au 15.292143 7.886406 9.919622 48 Au 15.352253 8.129549 4.360451 49 Au 10.500401 5.224191 3.705298 50 S 11.566169 3.345742 4.648335 51 Au 11.010720 3.483589 6.926633 52 Au 10.928082 5.278988 10.238879 53 S 10.609090 3.169902 9.220876 54 Au 13.955557 12.770136 3.790165 55 S 15.041783 14.652744 4.703215 56 Au 15.165322 14.152151 6.994488 57 Au 13.572576 13.249071 10.293126 58 S 15.587963 13.978650 9.299673 59 Au 5.663950 12.011471 3.677131 60 S 3.494405 12.017111 4.601372 61 Au 3.828929 12.368665 6.899338 62 Au 5.344278 11.498233 10.214957 63 S 3.700904 12.851126 9.194575 64 Au 9.998059 10.008798 7.074806 65 C 2.962927 8.228218 3.994304 66 C 7.187739 3.504236 3.353645 67 C 3.227263 8.470470 10.771770 68 C 6.705539 3.223778 9.345514 69 C 2.075330 12.136834 9.670186 70 C 2.678534 13.565901 4.045144 71 C 7.686641 10.363386 1.668107 72 C 7.917936 11.505149 12.306520 73 C 5.770852 16.164842 9.738362 74 C 12.069195 16.530444 10.987892 75 C 12.064292 16.990384 4.051287 76 C 5.864957 15.761981 3.351228 77 C 11.551121 11.839765 1.732883 78 C 16.786109 14.609514 4.132828 79 C 15.789952 15.736040 9.798693 80 C 12.248195 11.004606 12.354576 81 C 17.384540 10.488145 9.819226 82 C 14.524882 4.861058 10.986349 83 C 15.084922 4.812707 4.054707 84 C 17.198297 10.796990 3.629034 85 C 10.946615 7.791637 1.688600 86 C 10.652561 1.863233 4.068918 87 C 12.029798 2.122852 9.735330 88 C 9.571751 7.485851 12.311585 89 H 2.472694 7.488716 3.348435 90 H 2.515240 9.219346 3.849971 91 H 2.876116 7.929722 5.044721 92 H 6.285172 3.322275 2.756461 93 H 7.643162 2.546556 3.633358 94 H 7.905730 4.106107 2.785269 95 H 4.067986 8.810015 11.385327 96 H 2.697886 7.650085 11.273134 97 H 2.537437 9.304252 10.596812 98 H 7.587677 2.571892 9.376253 99 H 6.435402 3.436339 8.305238 100 H 5.864347 2.750760 9.868341 101 H 1.991355 12.187848 10.762870 102 H 1.985496 11.101800 9.326090 103 H 1.294549 12.752698 9.206013 104 H 1.669524 13.581918 4.475434 105 H 2.619694 13.540755 2.949966 106 H 3.237977 14.446044 4.375132 107 H 7.374924 9.508878 2.277075 108 H 8.685947 10.176270 1.255898 109 H 6.974535 10.522339 0.848709 110 H 8.233852 12.332400 11.662881 111 H 8.803963 11.009933 12.722558 112 H 7.283572 11.878518 13.119930 113 H 5.799301 17.046156 10.391561 114 H 4.768964 15.718368 9.743500 115 H 6.050472 16.439952 8.715406 116 H 11.588697 17.335285 11.558318 117 H 13.121219 16.782786 10.808122 118 H 12.004926 15.585881 11.537739 119 H 11.786608 17.259641 5.076007 120 H 11.729551 17.765612 3.350824 121 H 13.150810 16.855124 3.983358 122 H 4.799660 15.770700 3.611980 123 H 6.090056 14.879035 2.743080 124 H 6.116080 16.677145 2.800016 125 H 10.847915 11.071769 1.390064 126 H 12.038526 12.311294 0.869608 127 H 11.015609 12.592834 2.320024 128 H 16.782783 14.668883 3.037579 129 H 17.285268 13.693431 4.460255 130 H 17.293551 15.485672 4.555022 131 H 14.949145 16.343774 9.448487 132 H 16.724867 16.102619 9.356111 133 H 15.856305 15.771408 10.893308 134 H 11.369310 10.513597 12.791317 135 H 12.911440 11.355840 13.154371 136 H 12.776884 10.294722 11.710416 137 H 17.510881 11.576934 9.870520 138 H 17.460457 10.152033 8.779393 139 H 18.141295 9.988319 10.437142 140 H 14.225270 3.823473 10.797318 141 H 13.726452 5.383100 11.523368 142 H 15.450951 4.874916 11.574518 143 H 15.404253 4.858740 5.101279 144 H 15.959087 4.756948 3.393202 145 H 14.434735 3.942676 3.902129 146 H 17.810126 11.648640 3.950300 147 H 16.352193 11.148970 3.027828 148 H 17.817848 10.103364 3.047017 149 H 11.827013 7.976635 2.311823 150 H 10.605189 8.734082 1.243291 151 H 11.190851 7.075215 0.894459 152 H 9.602042 1.902696 4.370770 153 H 11.133273 0.981606 4.512071 154 H 10.730964 1.821514 2.975476 155 H 12.978674 2.559758 9.409179 156 H 11.895653 1.135099 9.276534 157 H 12.000338 2.032576 10.828458 158 H 9.551863 8.493007 12.745402 159 H 9.532205 6.734056 13.109718 160 H 8.723091 7.362094 11.631155 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.534E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.102910 Norm of Displacement of Cartesian Coordinates: 0.167398 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 65 -18979.0197794 -0.0000685 0.000546 0.033807 Step 65 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.684709E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.546215E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.338068E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626371Ha -20.4439613Ha 1.46E-02 29.4m 1 Ef -18978.619642Ha -20.4372324Ha 1.14E-02 29.4m 2 Ef -18978.627451Ha -20.4450405Ha 2.49E-03 29.4m 3 Ef -18978.626749Ha -20.4443390Ha 1.21E-03 29.5m 4 Ef -18978.626643Ha -20.4442331Ha 8.28E-04 29.5m 5 Ef -18978.626603Ha -20.4441934Ha 5.57E-04 29.5m 6 Ef -18978.626602Ha -20.4441915Ha 9.07E-05 29.5m 7 Ef -18978.626622Ha -20.4442123Ha 3.75E-05 29.5m 8 Ef -18978.626626Ha -20.4442161Ha 1.83E-05 29.6m 9 Ef -18978.626628Ha -20.4442175Ha 1.06E-05 29.6m 10 Ef -18978.626629Ha -20.4442189Ha 4.69E-06 29.6m 11 Ef -18978.626630Ha -20.4442197Ha 2.17E-06 29.6m 12 Ef -18978.626630Ha -20.4442203Ha 9.26E-07 29.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17078Ha -4.647eV Energy of Lowest Unoccupied Molecular Orbital: -0.11497Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.725676 18.601667 17.748250 0.000472 0.000177 -0.000494 df S 13.160076 19.358874 21.493169 0.000230 0.000911 0.000041 df Au 16.898901 21.210330 8.866199 0.000674 -0.000110 -0.000216 df S 14.705710 22.495432 5.028744 -0.000118 -0.001171 0.000625 df Au 17.983636 24.357701 13.365493 0.000017 0.000461 0.000224 df Au 22.012395 27.028425 15.653271 -0.000931 -0.002333 -0.000051 df Au 13.288793 25.541931 10.974099 0.000777 -0.002595 -0.000617 df Au 14.609482 15.423287 13.268098 -0.000060 -0.000381 -0.000566 df Au 10.217970 17.699692 15.444654 0.000621 0.001972 0.000800 df Au 16.040275 10.734849 10.984549 0.001372 0.001618 -0.000374 df Au 23.265078 22.493019 13.483156 -0.001133 -0.001418 0.000437 df Au 26.916623 20.284795 16.538751 0.004229 0.001724 0.000056 df Au 21.879726 26.422424 10.332930 0.001413 0.003011 -0.000393 df Au 27.487346 20.529068 11.261276 -0.002708 0.000248 -0.000413 df Au 13.642672 20.927436 13.284297 0.002416 -0.001425 0.000120 df S 7.170632 14.836512 17.266336 0.000362 -0.000818 -0.000336 df S 31.425640 18.768112 9.732613 -0.000163 -0.000217 0.000007 df Au 24.061405 16.988908 13.467266 0.000259 -0.000583 -0.000348 df Au 20.070055 21.732780 17.837317 -0.000521 -0.000061 -0.000060 df S 22.025130 23.542151 21.573393 0.000602 -0.001136 -0.000540 df Au 21.997109 19.573224 8.993356 -0.000887 -0.000237 -0.000089 df S 24.262076 20.755609 5.168763 -0.000526 0.000231 -0.000087 df Au 24.297473 12.138714 15.673320 -0.000999 0.002047 0.000286 df S 21.332085 29.095485 6.703918 0.000140 -0.000114 -0.000438 df S 21.212446 31.036131 17.685828 0.000070 -0.000079 0.000118 df Au 19.785195 13.362179 13.407511 -0.000951 0.001541 0.000388 df S 28.119917 10.674935 17.697650 -0.000379 0.000478 0.000202 df Au 23.955111 12.649808 10.339746 0.001879 -0.002644 -0.000237 df S 26.671525 11.910514 6.772228 -0.000056 -0.000331 -0.000457 df S 29.725796 19.092531 19.895476 -0.000794 -0.000686 0.000126 df Au 15.975394 11.261610 16.295047 -0.000221 -0.002740 -0.000059 df S 13.499123 8.991935 19.370297 0.000193 -0.000418 0.000390 df S 12.641599 8.221230 9.269809 -0.000220 0.000884 -0.000045 df S 12.894135 29.784914 9.309159 0.000525 0.000299 0.000345 df Au 20.622869 16.400149 17.856302 -0.000090 0.000165 -0.000432 df S 21.121131 13.787482 21.608752 -0.000601 -0.000448 0.000346 df Au 18.042754 15.976305 8.887421 0.000618 0.000638 -0.000480 df S 18.046144 13.441951 5.053155 0.000266 0.000226 0.001424 df Au 13.610621 25.253416 16.280051 -0.002867 0.002862 0.000443 df Au 10.951694 17.750131 10.140501 -0.003418 0.000388 -0.000595 df S 8.938794 15.787880 6.573368 0.000675 -0.000482 0.000168 df S 13.071858 28.174141 19.711595 0.000113 -0.000232 -0.000124 df Au 10.367819 11.944194 18.287113 0.000150 0.000186 0.000084 df Au 10.817851 12.023555 7.936134 -0.000323 0.000095 0.000135 df Au 17.147177 29.578837 18.680315 -0.000034 -0.000082 0.000092 df Au 17.109480 29.398311 8.007247 0.000151 -0.000173 0.000151 df Au 28.899956 14.902768 18.750745 0.000220 -0.000143 0.000062 df Au 29.011808 15.367488 8.246632 -0.000154 -0.000225 0.000123 df Au 19.845117 9.874400 7.005416 -0.001441 -0.001691 -0.001938 df S 21.858580 6.324307 8.785524 0.001131 0.000948 0.000824 df Au 20.806831 6.591890 13.089110 -0.000566 -0.000170 -0.000029 df Au 20.649079 9.975059 19.350468 0.001470 -0.000224 0.000362 df S 20.046088 5.993534 17.421243 -0.000529 0.000249 -0.000183 df Au 26.374946 24.125466 7.157620 0.000667 -0.000236 -0.000227 df S 28.426546 27.686144 8.877396 -0.000208 0.000175 0.000054 df Au 28.657481 26.743871 13.208231 0.000025 0.000075 0.000056 df Au 25.648397 25.034387 19.444947 -0.000361 0.002292 0.001266 df S 29.453234 26.421206 17.565555 0.000150 -0.001338 -0.000560 df Au 10.702774 22.701161 6.952222 -0.000674 0.001921 -0.001692 df S 6.601582 22.714669 8.695809 0.000538 -0.000906 0.000911 df Au 7.230617 23.378403 13.038941 -0.000084 -0.000174 0.000061 df Au 10.095513 21.730496 19.300392 -0.001377 -0.001337 0.000646 df S 6.987429 24.287391 17.376559 0.000876 0.000665 -0.000476 df Au 18.893327 18.911950 13.371973 -0.000028 -0.000028 0.001003 df C 5.603985 15.557902 7.532947 -0.000046 0.000039 0.000003 df C 13.584263 6.622944 6.332320 0.000123 -0.000003 -0.000067 df C 6.111424 16.003830 20.364574 -0.000036 0.000024 0.000202 df C 12.661774 6.087086 17.647731 -0.000139 -0.000207 -0.000112 df C 3.919046 22.929976 18.272046 0.000130 0.000018 0.000095 df C 5.062091 25.642437 7.641086 -0.000095 -0.000108 0.000033 df C 14.519814 19.582652 3.152450 -0.000173 0.000225 -0.000055 df C 14.963482 21.746994 23.251280 -0.000006 0.000082 -0.000039 df C 10.898661 30.551401 18.399578 0.000026 0.000122 0.000036 df C 22.799199 31.232120 20.770922 0.000126 -0.000140 -0.000103 df C 22.798203 32.104399 7.650999 0.000045 0.000063 0.000087 df C 11.078875 29.794575 6.346358 -0.000152 -0.000131 -0.000011 df C 21.831240 22.353933 3.275629 0.000043 -0.000069 0.000068 df C 31.724234 27.594255 7.806363 -0.000143 0.000072 -0.000014 df C 29.831816 29.743218 18.508000 0.000147 -0.000023 -0.000029 df C 23.162701 20.782719 23.340096 -0.000040 0.000274 -0.000037 df C 32.852679 19.823290 18.553878 0.000049 -0.000040 -0.000057 df C 27.450981 9.185606 20.766052 0.000094 -0.000169 0.000026 df C 28.513416 9.103478 7.670062 -0.000011 0.000393 0.000118 df C 32.505909 20.402382 6.864399 0.000062 0.000092 -0.000117 df C 20.679471 14.726225 3.187838 0.000112 0.000240 -0.000288 df C 20.123610 3.524874 7.693831 0.000066 0.000252 -0.000201 df C 22.732566 4.021807 18.394184 -0.000042 -0.000001 -0.000100 df C 18.092979 14.146725 23.271659 -0.000200 -0.000148 0.000168 df H 4.679183 14.164253 6.306844 -0.000022 -0.000023 -0.000035 df H 4.760896 17.432494 7.262007 -0.000015 -0.000027 0.000033 df H 5.433053 14.989745 9.516306 0.000001 -0.000005 0.000008 df H 11.880801 6.282411 5.199484 -0.000095 0.000049 -0.000065 df H 14.441014 4.811489 6.861234 0.000038 -0.000039 0.000104 df H 14.944201 7.758738 5.260342 -0.000065 -0.000049 -0.000011 df H 7.703606 16.636866 21.524100 -0.000005 -0.000027 -0.000048 df H 5.105183 14.456759 21.311132 0.000048 -0.000003 0.000000 df H 4.814354 17.585822 20.038929 0.000005 -0.000001 -0.000093 df H 14.327250 4.852769 17.701353 0.000014 0.000012 0.000017 df H 12.149919 6.492054 15.682887 0.000059 0.000041 0.000045 df H 11.072829 5.192042 18.635727 0.000053 0.000031 0.000031 df H 3.757980 23.023237 20.336938 0.000003 0.000006 -0.000003 df H 3.753894 20.974358 17.619550 0.000013 0.000094 0.000006 df H 2.440332 24.089865 17.394866 -0.000032 0.000094 -0.000031 df H 3.152773 25.671219 8.448163 0.000029 -0.000034 -0.000009 df H 4.958537 25.596361 5.571202 -0.000019 -0.000061 -0.000078 df H 6.116482 27.305593 8.269689 -0.000040 0.000080 -0.000022 df H 13.924075 17.969860 4.302600 0.000021 0.000013 0.000061 df H 16.409392 19.224136 2.378862 0.000068 -0.000051 -0.000030 df H 13.178196 19.889160 1.602060 0.000051 -0.000036 0.000050 df H 15.567094 23.304897 22.031604 0.000073 0.000075 -0.000080 df H 16.634118 20.806905 24.040660 -0.000003 -0.000039 0.000025 df H 13.768373 22.459909 24.788158 0.000075 -0.000001 0.000093 df H 10.952234 32.216322 19.634560 -0.000009 -0.000080 -0.000040 df H 9.005112 29.708248 18.408620 -0.000034 -0.000000 0.000024 df H 11.428816 31.070887 16.466916 0.000029 -0.000017 0.000052 df H 21.892607 32.753659 21.849816 0.000048 0.000032 0.000080 df H 24.788121 31.707145 20.434628 -0.000071 0.000084 -0.000013 df H 22.670497 29.447364 21.809307 -0.000124 0.000025 -0.000015 df H 22.276541 32.614257 9.588048 0.000011 -0.000030 0.000011 df H 22.162164 33.569321 6.328859 -0.000022 0.000033 0.000017 df H 24.851485 31.851288 7.519077 -0.000060 0.000033 -0.000021 df H 9.067929 29.831853 6.846294 -0.000059 -0.000121 0.000062 df H 11.484059 28.116979 5.202671 0.000080 0.000075 -0.000074 df H 11.567330 31.513508 5.294220 0.000080 0.000088 -0.000100 df H 20.512986 20.896977 2.619876 0.000113 -0.000057 0.000152 df H 22.750948 23.256224 1.649905 -0.000089 0.000028 -0.000158 df H 20.804315 23.763200 4.389307 -0.000055 0.000012 0.000136 df H 31.723944 27.700015 5.736306 -0.000096 0.000079 0.000022 df H 32.661265 25.862143 8.431809 -0.000029 0.000054 -0.000032 df H 32.686672 29.249264 8.601409 -0.000006 0.000059 -0.000017 df H 28.235735 30.887865 17.856928 0.000010 -0.000010 0.000124 df H 31.591811 30.440966 17.661881 -0.000014 -0.000054 -0.000043 df H 29.969444 29.808607 20.575917 0.000075 -0.000051 0.000016 df H 21.506228 19.852538 24.170935 0.000062 -0.000139 -0.000041 df H 24.426466 21.445556 24.842708 -0.000059 -0.000058 -0.000046 df H 24.155953 19.444911 22.114067 -0.000037 0.000050 0.000002 df H 33.090632 21.880690 18.656490 0.000017 0.000016 0.000017 df H 32.991972 19.195218 16.586173 0.000019 -0.000012 -0.000046 df H 34.285095 18.876008 19.716314 0.000003 0.000033 0.000015 df H 26.893790 7.221958 20.410493 -0.000057 0.000068 -0.000047 df H 25.937249 10.166254 21.779649 0.000036 0.000011 0.000053 df H 29.199157 9.222169 21.880023 -0.000063 0.000039 -0.000072 df H 29.117510 9.196245 9.647302 0.000052 -0.000018 0.000045 df H 30.165182 8.999177 6.419641 0.000059 -0.000068 -0.000047 df H 27.288231 7.455992 7.384953 0.000013 -0.000046 0.000022 df H 33.673383 22.004037 7.470291 0.000002 -0.000000 0.000047 df H 30.908517 21.078481 5.732469 0.000006 -0.000058 0.000036 df H 33.666487 19.085540 5.761089 0.000006 0.000058 0.000102 df H 22.353838 15.055281 4.356592 0.000103 -0.000017 0.000105 df H 20.038510 16.518071 2.367275 -0.000005 0.000000 -0.000046 df H 21.119504 13.382953 1.671076 0.000064 -0.000017 0.000035 df H 18.140615 3.602968 8.271223 0.000005 -0.000057 0.000005 df H 21.030772 1.857535 8.530401 0.000038 -0.000137 0.000107 df H 20.266941 3.445989 5.627451 0.000074 0.000052 0.000062 df H 24.524330 4.844944 17.769736 -0.000052 -0.000031 0.000115 df H 22.479373 2.148411 17.541331 -0.000034 -0.000060 0.000052 df H 22.686586 3.865716 20.461563 -0.000068 -0.000034 0.000064 df H 18.060927 16.048233 24.095983 -0.000008 0.000070 -0.000060 df H 18.013506 12.723922 24.777739 0.000007 0.000091 -0.000056 df H 16.486730 13.921030 21.987079 -0.000037 0.000022 0.000002 df binding energy -20.8374450Ha -567.01597eV -13075.955kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6456064Ha Electrostatic = -0.4462045Ha Exchange-correlation = 7.3416684Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932247Ha ===================== Total DFT-D energy = -18979.0198551Ha Total Energy Binding E Time Iter Ef -18979.019855Ha -20.8374450Ha 29.7m 14 Df binding energy extrapolated to T=0K -20.8374450 Ha -567.01597 eV Evaluating last optimization step: Predicted energy change = -0.534E-04 Ha Actual energy change = -0.756E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.321669 9.843578 9.391970 2 S 6.964012 10.244275 11.373695 3 Au 8.942513 11.224023 4.691790 4 S 7.781927 11.904070 2.661097 5 Au 9.516531 12.889540 7.072714 6 Au 11.648458 14.302827 8.283354 7 Au 7.032127 13.516208 5.807243 8 Au 7.731005 8.161652 7.021175 9 Au 5.407117 9.366274 8.172959 10 Au 8.488148 5.680638 5.812773 11 Au 12.311349 11.902793 7.134979 12 Au 14.243664 10.734251 8.751930 13 Au 11.578252 13.982145 5.467951 14 Au 14.545677 10.863515 5.959211 15 Au 7.219391 11.074322 7.029747 16 S 3.794535 7.851144 9.136951 17 S 16.629732 9.931657 5.150277 18 Au 12.732747 8.990143 7.126570 19 Au 10.620616 11.500492 9.439102 20 S 11.655197 12.457970 11.416148 21 Au 11.640369 10.357704 4.759079 22 S 12.838937 10.983395 2.735192 23 Au 12.857669 6.423531 8.293964 24 S 11.288453 15.396668 3.547561 25 S 11.225143 16.423613 9.358937 26 Au 10.469874 7.070961 7.094949 27 S 14.880419 5.648933 9.365193 28 Au 12.676499 6.693990 5.471558 29 S 14.113963 6.302772 3.583709 30 S 15.730214 10.103332 10.528233 31 Au 8.453814 5.959388 8.622968 32 S 7.143428 4.758327 10.250319 33 S 6.689646 4.350488 4.905372 34 S 6.823283 15.761498 4.926195 35 Au 10.913152 8.678585 9.449148 36 S 11.176821 7.296021 11.434859 37 Au 9.547814 8.454297 4.703021 38 S 9.549608 7.113174 2.674015 39 Au 7.202430 13.363532 8.615032 40 Au 5.795387 9.392965 5.366122 41 S 4.730206 8.354586 3.478477 42 S 6.917329 14.909113 10.430927 43 Au 5.486413 6.320595 9.677123 44 Au 5.724560 6.362591 4.199621 45 Au 9.073895 15.652446 9.885197 46 Au 9.053947 15.556916 4.237253 47 Au 15.293198 7.886205 9.922467 48 Au 15.352388 8.132125 4.363930 49 Au 10.501584 5.225307 3.707107 50 S 11.567063 3.346679 4.649099 51 Au 11.010501 3.488278 6.926458 52 Au 10.927022 5.278574 10.239827 53 S 10.607933 3.171641 9.218925 54 Au 13.957020 12.766647 3.787649 55 S 15.042680 14.650877 4.697716 56 Au 15.164886 14.152247 6.989495 57 Au 13.572547 13.247627 10.289823 58 S 15.585980 13.981500 9.295291 59 Au 5.663664 12.012937 3.678957 60 S 3.493407 12.020085 4.601624 61 Au 3.826278 12.371318 6.899910 62 Au 5.342315 11.499283 10.213328 63 S 3.697588 12.852334 9.195279 64 Au 9.997918 10.007773 7.076143 65 C 2.965501 8.232887 3.986264 66 C 7.188483 3.504711 3.350920 67 C 3.234027 8.468862 10.776468 68 C 6.700322 3.221147 9.338777 69 C 2.073870 12.134021 9.669150 70 C 2.678743 13.569393 4.043488 71 C 7.683554 10.362693 1.668205 72 C 7.918334 11.508014 12.304048 73 C 5.767323 16.167105 9.736637 74 C 12.064817 16.527326 10.991498 75 C 12.064289 16.988917 4.048734 76 C 5.862688 15.766610 3.358348 77 C 11.552595 11.829192 1.733388 78 C 16.787742 14.602251 4.130950 79 C 15.786317 15.739433 9.794012 80 C 12.257174 10.997741 12.351047 81 C 17.384889 10.490033 9.818290 82 C 14.526434 4.860813 10.988922 83 C 15.088650 4.817353 4.058822 84 C 17.201387 10.796475 3.632483 85 C 10.943105 7.792783 1.686931 86 C 10.648956 1.865283 4.071400 87 C 12.029556 2.128248 9.733783 88 C 9.574392 7.486124 12.314832 89 H 2.476117 7.495400 3.337438 90 H 2.519357 9.224879 3.842889 91 H 2.875048 7.932232 5.035812 92 H 6.287049 3.324509 2.751448 93 H 7.641856 2.546130 3.630809 94 H 7.908131 4.105748 2.783653 95 H 4.076573 8.803850 11.390063 96 H 2.701547 7.650187 11.277365 97 H 2.547646 9.306016 10.604145 98 H 7.581654 2.567975 9.367152 99 H 6.429460 3.435447 8.299026 100 H 5.859489 2.747510 9.861602 101 H 1.988637 12.183372 10.761844 102 H 1.986475 11.099153 9.323864 103 H 1.291368 12.747807 9.204966 104 H 1.668376 13.584624 4.470576 105 H 2.623945 13.545011 2.948153 106 H 3.236703 14.449497 4.376131 107 H 7.368303 9.509240 2.276838 108 H 8.683476 10.172975 1.258839 109 H 6.973601 10.524890 0.847774 110 H 8.237751 12.332420 11.658623 111 H 8.802396 11.010540 12.721769 112 H 7.285909 11.885272 13.117328 113 H 5.795672 17.048143 10.390162 114 H 4.765300 15.720928 9.741422 115 H 6.047869 16.442005 8.713916 116 H 11.585069 17.332490 11.562425 117 H 13.117309 16.778699 10.813540 118 H 11.996711 15.582874 11.540988 119 H 11.788238 17.258722 5.073776 120 H 11.727712 17.764120 3.349088 121 H 13.150840 16.854976 3.978924 122 H 4.798541 15.786337 3.622903 123 H 6.077102 14.878864 2.753135 124 H 6.121168 16.676230 2.801581 125 H 10.855005 11.058204 1.386379 126 H 12.039283 12.306664 0.873092 127 H 11.009169 12.574944 2.322721 128 H 16.787588 14.658216 3.035522 129 H 17.283597 13.685657 4.461921 130 H 17.297042 15.478044 4.551670 131 H 14.941707 16.345154 9.449479 132 H 16.717666 16.108666 9.346265 133 H 15.859147 15.774036 10.888307 134 H 11.380606 10.505511 12.790708 135 H 12.925929 11.348500 13.146195 136 H 12.782780 10.289804 11.702260 137 H 17.510808 11.578762 9.872589 138 H 17.458600 10.157672 8.777025 139 H 18.142891 9.988753 10.433424 140 H 14.231581 3.821695 10.800768 141 H 13.725401 5.379750 11.525294 142 H 15.451529 4.880162 11.578410 143 H 15.408323 4.866443 5.105132 144 H 15.962727 4.762160 3.397127 145 H 14.440310 3.945541 3.907949 146 H 17.819187 11.644035 3.953108 147 H 16.356083 11.154252 3.033492 148 H 17.815538 10.099633 3.048637 149 H 11.829142 7.966912 2.305409 150 H 10.603923 8.740987 1.252708 151 H 11.175960 7.081954 0.884296 152 H 9.599600 1.906609 4.376943 153 H 11.129005 0.982965 4.514094 154 H 10.724803 1.823539 2.977919 155 H 12.977717 2.563834 9.403339 156 H 11.895572 1.136890 9.282472 157 H 12.005224 2.045649 10.827793 158 H 9.557431 8.492359 12.751045 159 H 9.532337 6.733210 13.111815 160 H 8.724402 7.366692 11.635061 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.401E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.084319 Norm of Displacement of Cartesian Coordinates: 0.139342 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 66 -18979.0198551 -0.0000756 0.000533 0.025352 Step 66 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.756245E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.533385E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.253518E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626467Ha -20.4440565Ha 1.46E-02 29.8m 1 Ef -18978.619646Ha -20.4372356Ha 1.14E-02 29.8m 2 Ef -18978.627443Ha -20.4450332Ha 2.49E-03 29.8m 3 Ef -18978.626745Ha -20.4443348Ha 1.21E-03 29.9m 4 Ef -18978.626639Ha -20.4442293Ha 8.27E-04 29.9m 5 Ef -18978.626601Ha -20.4441906Ha 5.62E-04 29.9m 6 Ef -18978.626599Ha -20.4441889Ha 9.07E-05 29.9m 7 Ef -18978.626620Ha -20.4442097Ha 3.75E-05 29.9m 8 Ef -18978.626624Ha -20.4442136Ha 1.83E-05 30.0m 9 Ef -18978.626625Ha -20.4442149Ha 1.06E-05 30.0m 10 Ef -18978.626626Ha -20.4442163Ha 4.72E-06 30.0m 11 Ef -18978.626627Ha -20.4442172Ha 2.18E-06 30.0m 12 Ef -18978.626628Ha -20.4442178Ha 9.30E-07 30.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17072Ha -4.646eV Energy of Lowest Unoccupied Molecular Orbital: -0.11497Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.722871 18.597205 17.748294 0.000309 0.000183 -0.000584 df S 13.155165 19.357652 21.492859 0.000278 0.001120 0.000261 df Au 16.900796 21.211697 8.869564 0.000612 -0.000028 -0.000183 df S 14.705404 22.494292 5.032645 -0.000121 -0.001017 0.000760 df Au 17.982390 24.357118 13.367080 -0.000010 0.000549 0.000123 df Au 22.006640 27.029051 15.656235 -0.000979 -0.002308 -0.000079 df Au 13.290932 25.541483 10.975550 0.000847 -0.002624 -0.000592 df Au 14.608225 15.421527 13.269587 -0.000124 -0.000391 -0.000511 df Au 10.216835 17.696726 15.444058 0.000603 0.001864 0.000779 df Au 16.037435 10.733868 10.981246 0.001361 0.001579 -0.000359 df Au 23.264847 22.493338 13.485539 -0.001132 -0.001479 0.000399 df Au 26.915276 20.283134 16.543598 0.004208 0.001668 0.000278 df Au 21.876436 26.422509 10.336631 0.001302 0.002959 -0.000300 df Au 27.486442 20.530064 11.262546 -0.002740 0.000221 -0.000526 df Au 13.642187 20.926963 13.287083 0.002436 -0.001398 0.000175 df S 7.172671 14.834233 17.270171 0.000483 -0.000921 -0.000056 df S 31.426740 18.770548 9.736145 -0.000162 -0.000140 -0.000029 df Au 24.061957 16.990296 13.470675 0.000256 -0.000354 -0.000352 df Au 20.069984 21.729076 17.837845 -0.000425 -0.000075 -0.000080 df S 22.029971 23.532737 21.573651 0.000486 -0.000959 -0.000738 df Au 22.000433 19.567226 8.997509 -0.000801 -0.000346 0.000029 df S 24.270225 20.744962 5.172665 -0.000282 0.000155 0.000009 df Au 24.297000 12.137155 15.675724 -0.000902 0.001955 0.000420 df S 21.331922 29.092336 6.704554 0.000183 0.000046 -0.000359 df S 21.208024 31.036134 17.690907 -0.000009 -0.000024 0.000128 df Au 19.784530 13.358717 13.407245 -0.000948 0.001502 0.000254 df S 28.118827 10.675939 17.701416 -0.000464 0.000473 0.000278 df Au 23.954562 12.650969 10.340427 0.001891 -0.002696 -0.000387 df S 26.669833 11.916528 6.772648 -0.000194 -0.000148 -0.000430 df S 29.727983 19.093665 19.897487 -0.000744 -0.000665 0.000019 df Au 15.970143 11.257561 16.289291 -0.000337 -0.002696 -0.000217 df S 13.492911 8.984038 19.360963 -0.000110 -0.000444 0.000219 df S 12.638512 8.221436 9.263869 -0.000189 0.000735 -0.000167 df S 12.896233 29.786311 9.314853 0.000495 0.000266 0.000283 df Au 20.627587 16.400228 17.858215 0.000077 0.000275 -0.000316 df S 21.127217 13.788048 21.610941 -0.000880 -0.000512 0.000444 df Au 18.039892 15.976750 8.890925 0.000515 0.000628 -0.000440 df S 18.052372 13.444580 5.056369 0.000417 0.000347 0.001453 df Au 13.609499 25.253472 16.281003 -0.002821 0.002862 0.000367 df Au 10.954398 17.748300 10.141084 -0.003348 0.000317 -0.000578 df S 8.944081 15.794869 6.567734 0.000539 -0.000334 0.000157 df S 13.065870 28.176522 19.710090 0.000165 -0.000224 -0.000096 df Au 10.369752 11.942046 18.281054 0.000273 0.000225 0.000002 df Au 10.819297 12.027066 7.930601 -0.000295 0.000069 0.000160 df Au 17.142012 29.580373 18.682305 -0.000002 -0.000076 0.000110 df Au 17.109788 29.397833 8.008608 0.000156 -0.000165 0.000162 df Au 28.899485 14.904553 18.751691 0.000167 -0.000148 0.000068 df Au 29.012082 15.371111 8.249295 -0.000125 -0.000149 0.000061 df Au 19.849215 9.876418 7.010027 -0.001390 -0.001707 -0.001806 df S 21.856877 6.324590 8.792020 0.001125 0.001075 0.001020 df Au 20.804923 6.600613 13.093910 -0.000511 -0.000098 0.000051 df Au 20.649193 9.976487 19.354660 0.001568 -0.000326 0.000399 df S 20.044272 5.997831 17.423578 -0.000301 0.000169 -0.000259 df Au 26.378490 24.121305 7.154082 0.000757 -0.000203 -0.000282 df S 28.427392 27.684590 8.869949 -0.000256 0.000186 0.000086 df Au 28.655683 26.743891 13.201087 0.000074 0.000027 -0.000042 df Au 25.648021 25.031178 19.440067 -0.000376 0.002227 0.001174 df S 29.449608 26.425558 17.559275 0.000123 -0.001333 -0.000525 df Au 10.702557 22.701960 6.956696 -0.000654 0.001944 -0.001671 df S 6.600048 22.717534 8.698596 0.000493 -0.000990 0.000901 df Au 7.225187 23.380682 13.043016 -0.000046 -0.000181 0.000097 df Au 10.090367 21.728746 19.299569 -0.001410 -0.001420 0.000613 df S 6.979776 24.287434 17.381373 0.000729 0.000698 -0.000370 df Au 18.893161 18.910006 13.373773 -0.000001 -0.000043 0.000950 df C 5.607773 15.566387 7.520159 0.000023 0.000013 -0.000040 df C 13.584747 6.625468 6.327631 0.000060 -0.000019 0.000204 df C 6.120814 15.999270 20.369901 0.000083 -0.000088 -0.000122 df C 12.651714 6.084901 17.634070 -0.000105 0.000110 0.000057 df C 3.913761 22.926077 18.275865 0.000270 0.000122 0.000051 df C 5.064889 25.647474 7.641606 -0.000141 0.000009 -0.000067 df C 14.519516 19.579200 3.157036 -0.000193 -0.000018 -0.000290 df C 14.960555 21.743873 23.248208 -0.000141 0.000011 -0.000278 df C 10.893912 30.552419 18.392748 0.000003 0.000131 -0.000021 df C 22.792735 31.228047 20.777299 0.000244 -0.000276 -0.000196 df C 22.799139 32.101876 7.644295 0.000001 -0.000096 0.000025 df C 11.074734 29.802310 6.356542 -0.000162 0.000057 0.000032 df C 21.840632 22.341035 3.273870 0.000116 0.000090 -0.000112 df C 31.726148 27.585121 7.803558 -0.000226 0.000089 0.000058 df C 29.824525 29.748210 18.501925 0.000187 0.000120 -0.000037 df C 23.173606 20.768892 23.334303 -0.000066 -0.000043 0.000369 df C 32.853140 19.827916 18.554813 0.000050 -0.000075 0.000005 df C 27.452397 9.189895 20.771230 0.000137 -0.000209 -0.000194 df C 28.510805 9.105788 7.666156 0.000110 0.000175 0.000198 df C 32.506373 20.399077 6.865194 -0.000018 -0.000018 0.000004 df C 20.683522 14.730770 3.190485 0.000165 0.000262 -0.000320 df C 20.116021 3.525588 7.704364 -0.000091 0.000048 -0.000362 df C 22.733874 4.032539 18.393459 -0.000459 0.000156 -0.000326 df C 18.103976 14.153113 23.276550 0.000186 -0.000122 -0.000068 df H 4.684192 14.175518 6.290088 -0.000012 -0.000004 -0.000018 df H 4.766953 17.442224 7.250303 -0.000014 -0.000010 0.000027 df H 5.431705 14.995348 9.502304 -0.000004 -0.000010 0.000017 df H 11.883871 6.287560 5.190420 -0.000032 0.000056 -0.000070 df H 14.438823 4.812375 6.854769 -0.000006 -0.000019 0.000047 df H 14.947436 7.761444 5.258994 -0.000054 -0.000008 -0.000051 df H 7.715026 16.625352 21.530600 -0.000012 -0.000003 0.000005 df H 5.109781 14.454259 21.314888 0.000026 0.000008 0.000019 df H 4.828512 17.586240 20.049542 0.000010 0.000012 -0.000041 df H 14.315547 4.848068 17.683806 0.000012 -0.000008 -0.000002 df H 12.138798 6.492597 15.669928 0.000051 0.000001 0.000003 df H 11.062786 5.188510 18.621043 0.000060 -0.000002 0.000024 df H 3.752526 23.018293 20.340862 0.000009 0.000001 0.000014 df H 3.750262 20.970383 17.622834 -0.000027 0.000083 -0.000009 df H 2.432895 24.083625 17.399304 -0.000041 0.000049 -0.000028 df H 3.153380 25.676690 8.443623 0.000022 -0.000046 -0.000000 df H 4.967604 25.603212 5.571599 0.000011 -0.000066 -0.000035 df H 6.119199 27.308693 8.275000 -0.000053 0.000034 -0.000016 df H 13.919884 17.968144 4.307561 0.000046 0.000001 0.000081 df H 16.410605 19.218410 2.388826 0.000055 -0.000056 0.000043 df H 13.181119 19.887693 1.604408 0.000043 0.000010 0.000077 df H 15.568025 23.298989 22.027325 0.000084 -0.000014 -0.000042 df H 16.629203 20.801861 24.039721 -0.000013 -0.000046 0.000050 df H 13.766818 22.460507 24.784542 0.000091 -0.000031 0.000132 df H 10.945974 32.218545 19.626356 -0.000017 -0.000057 -0.000002 df H 9.000582 29.708897 18.401110 -0.000015 -0.000003 0.000031 df H 11.425871 31.069760 16.459970 0.000023 -0.000019 0.000033 df H 21.885948 32.750278 21.855337 -0.000002 0.000034 0.000087 df H 24.782384 31.701931 20.443733 -0.000070 0.000138 -0.000007 df H 22.659809 29.444052 21.816404 -0.000179 0.000070 0.000050 df H 22.280091 32.616260 9.580911 0.000002 0.000015 0.000002 df H 22.161317 33.564740 6.320691 -0.000043 0.000034 0.000042 df H 24.852385 31.849053 7.510100 -0.000034 0.000039 -0.000032 df H 9.065928 29.857205 6.862602 0.000008 -0.000130 0.000064 df H 11.462262 28.117879 5.216444 0.000063 0.000050 -0.000073 df H 11.573612 31.513412 5.297332 0.000089 -0.000027 -0.000104 df H 20.527908 20.883207 2.609061 0.000026 0.000049 0.000156 df H 22.764003 23.250520 1.654725 -0.000090 -0.000069 -0.000092 df H 20.803105 23.741725 4.388505 -0.000165 -0.000128 0.000144 df H 31.730383 27.686224 5.733191 -0.000052 0.000043 -0.000011 df H 32.658669 25.852265 8.433659 -0.000035 0.000047 -0.000057 df H 32.690893 29.239660 8.596658 -0.000011 0.000050 -0.000027 df H 28.223547 30.889591 17.857289 -0.000014 -0.000048 0.000156 df H 31.580366 30.449964 17.650529 -0.000008 -0.000069 -0.000041 df H 29.969538 29.811920 20.569470 0.000101 -0.000079 0.000024 df H 21.518782 19.839472 24.168676 0.000031 -0.000116 -0.000166 df H 24.445770 21.429875 24.830405 0.000041 -0.000053 -0.000150 df H 24.161379 19.433140 22.101461 0.000035 0.000052 -0.000014 df H 33.090114 21.885208 18.662275 0.000005 0.000020 0.000019 df H 32.989643 19.205945 16.584954 -0.000010 0.000029 -0.000050 df H 34.287195 18.878168 19.713105 -0.000001 0.000035 0.000016 df H 26.902423 7.223258 20.420344 -0.000066 0.000051 -0.000003 df H 25.934565 10.167709 21.781730 0.000031 0.000044 0.000088 df H 29.198804 9.235829 21.887848 -0.000048 0.000086 -0.000007 df H 29.116216 9.197109 9.642927 0.000050 0.000019 0.000016 df H 30.161423 9.002692 6.414329 0.000033 -0.000045 -0.000033 df H 27.284179 7.459574 7.379837 0.000001 -0.000068 0.000000 df H 33.682644 21.995836 7.466964 0.000012 -0.000024 0.000023 df H 30.908890 21.082626 5.737608 -0.000001 -0.000014 0.000033 df H 33.657998 19.077340 5.758132 0.000011 0.000032 0.000069 df H 22.363667 15.045484 4.354788 0.000062 -0.000062 0.000106 df H 20.046280 16.530885 2.385906 0.000010 -0.000019 0.000020 df H 21.110612 13.396816 1.661796 -0.000007 0.000019 -0.000013 df H 18.134657 3.606936 8.286435 0.000057 -0.000060 0.000074 df H 21.022971 1.858690 8.541674 0.000016 -0.000081 0.000113 df H 20.256516 3.444802 5.637942 0.000113 0.000039 0.000062 df H 24.523406 4.854733 17.760487 0.000009 0.000004 0.000155 df H 22.480587 2.154392 17.550877 -0.000021 -0.000102 0.000068 df H 22.698266 3.886917 20.461938 0.000016 0.000044 0.000095 df H 18.076670 16.053424 24.103882 -0.000023 0.000050 -0.000020 df H 18.021232 12.729389 24.781878 -0.000007 0.000088 -0.000002 df H 16.494990 13.933201 21.994097 -0.000052 0.000033 -0.000002 df binding energy -20.8375050Ha -567.01760eV -13075.993kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6565030Ha Electrostatic = -0.4362339Ha Exchange-correlation = 7.3425969Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932873Ha ===================== Total DFT-D energy = -18979.0199151Ha Total Energy Binding E Time Iter Ef -18979.019915Ha -20.8375050Ha 30.2m 14 Df binding energy extrapolated to T=0K -20.8375050 Ha -567.01760 eV Evaluating last optimization step: Predicted energy change = -0.401E-04 Ha Actual energy change = -0.600E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320185 9.841217 9.391993 2 S 6.961414 10.243628 11.373531 3 Au 8.943516 11.224747 4.693571 4 S 7.781764 11.903467 2.663161 5 Au 9.515871 12.889232 7.073554 6 Au 11.645412 14.303158 8.284923 7 Au 7.033259 13.515971 5.808011 8 Au 7.730340 8.160721 7.021963 9 Au 5.406516 9.364704 8.172643 10 Au 8.486645 5.680118 5.811025 11 Au 12.311227 11.902962 7.136240 12 Au 14.242951 10.733372 8.754495 13 Au 11.576511 13.982189 5.469909 14 Au 14.545199 10.864042 5.959883 15 Au 7.219135 11.074072 7.031222 16 S 3.795614 7.849938 9.138981 17 S 16.630315 9.932946 5.152146 18 Au 12.733039 8.990878 7.128374 19 Au 10.620578 11.498532 9.439381 20 S 11.657758 12.452988 11.416285 21 Au 11.642128 10.354530 4.761277 22 S 12.843250 10.977761 2.737257 23 Au 12.857419 6.422706 8.295236 24 S 11.288367 15.395001 3.547897 25 S 11.222803 16.423615 9.361625 26 Au 10.469523 7.069128 7.094808 27 S 14.879842 5.649464 9.367186 28 Au 12.676208 6.694605 5.471918 29 S 14.113068 6.305955 3.583931 30 S 15.731371 10.103932 10.529296 31 Au 8.451036 5.957245 8.619922 32 S 7.140141 4.754148 10.245380 33 S 6.688013 4.350597 4.902228 34 S 6.824393 15.762237 4.929208 35 Au 10.915649 8.678627 9.450161 36 S 11.180042 7.296321 11.436018 37 Au 9.546300 8.454532 4.704875 38 S 9.552904 7.114565 2.675715 39 Au 7.201837 13.363562 8.615536 40 Au 5.796818 9.391996 5.366431 41 S 4.733004 8.358285 3.475495 42 S 6.914160 14.910374 10.430130 43 Au 5.487437 6.319459 9.673917 44 Au 5.725326 6.364449 4.196693 45 Au 9.071162 15.653259 9.886250 46 Au 9.054110 15.556663 4.237973 47 Au 15.292949 7.887150 9.922968 48 Au 15.352533 8.134042 4.365339 49 Au 10.503752 5.226375 3.709547 50 S 11.566161 3.346829 4.652537 51 Au 11.009491 3.492894 6.928999 52 Au 10.927082 5.279330 10.242045 53 S 10.606972 3.173915 9.220160 54 Au 13.958896 12.764445 3.785777 55 S 15.043128 14.650054 4.693775 56 Au 15.163934 14.152258 6.985714 57 Au 13.572348 13.245929 10.287240 58 S 15.584061 13.983803 9.291968 59 Au 5.663549 12.013360 3.681325 60 S 3.492595 12.021601 4.603099 61 Au 3.823405 12.372524 6.902067 62 Au 5.339592 11.498357 10.212892 63 S 3.693538 12.852357 9.197826 64 Au 9.997830 10.006744 7.077096 65 C 2.967506 8.237377 3.979497 66 C 7.188739 3.506046 3.348438 67 C 3.238995 8.466449 10.779288 68 C 6.694999 3.219991 9.331548 69 C 2.071073 12.131958 9.671171 70 C 2.680224 13.572059 4.043764 71 C 7.683397 10.360866 1.670632 72 C 7.916785 11.506362 12.302422 73 C 5.764810 16.167644 9.733023 74 C 12.061396 16.525171 10.994873 75 C 12.064785 16.987581 4.045187 76 C 5.860497 15.770703 3.363737 77 C 11.557564 11.822366 1.732458 78 C 16.788754 14.597417 4.129465 79 C 15.782459 15.742075 9.790797 80 C 12.262944 10.990424 12.347981 81 C 17.385133 10.492481 9.818784 82 C 14.527183 4.863083 10.991662 83 C 15.087268 4.818575 4.056755 84 C 17.201632 10.794727 3.632904 85 C 10.945248 7.795188 1.688332 86 C 10.644940 1.865661 4.076974 87 C 12.030248 2.133928 9.733399 88 C 9.580212 7.489505 12.317420 89 H 2.478767 7.501361 3.328571 90 H 2.522563 9.230028 3.836695 91 H 2.874334 7.935197 5.028402 92 H 6.288674 3.327234 2.746652 93 H 7.640696 2.546599 3.627387 94 H 7.909843 4.107179 2.782940 95 H 4.082616 8.797758 11.393503 96 H 2.703979 7.648865 11.279353 97 H 2.555138 9.306237 10.609761 98 H 7.575461 2.565487 9.357867 99 H 6.423575 3.435735 8.292169 100 H 5.854174 2.745641 9.853831 101 H 1.985751 12.180756 10.763920 102 H 1.984553 11.097049 9.325602 103 H 1.287433 12.744506 9.207315 104 H 1.668697 13.587519 4.468173 105 H 2.628743 13.548637 2.948363 106 H 3.238141 14.451138 4.378941 107 H 7.366085 9.508332 2.279463 108 H 8.684118 10.169945 1.264112 109 H 6.975148 10.524114 0.849016 110 H 8.238244 12.329294 11.656359 111 H 8.799795 11.007871 12.721272 112 H 7.285086 11.885588 13.115415 113 H 5.792360 17.049320 10.385820 114 H 4.762903 15.721271 9.737448 115 H 6.046310 16.441409 8.710241 116 H 11.581545 17.330701 11.565346 117 H 13.114273 16.775939 10.818358 118 H 11.991055 15.581121 11.544744 119 H 11.790116 17.259781 5.070000 120 H 11.727264 17.761695 3.344766 121 H 13.151316 16.853793 3.974174 122 H 4.797482 15.799753 3.631533 123 H 6.065568 14.879341 2.760423 124 H 6.124492 16.676180 2.803228 125 H 10.862901 11.050917 1.380655 126 H 12.046192 12.303646 0.875643 127 H 11.008529 12.563580 2.322297 128 H 16.790996 14.650919 3.033874 129 H 17.282223 13.680430 4.462900 130 H 17.299275 15.472962 4.549156 131 H 14.935258 16.346068 9.449670 132 H 16.711610 16.113427 9.340258 133 H 15.859197 15.775789 10.884895 134 H 11.387249 10.498597 12.789512 135 H 12.936145 11.340201 13.139684 136 H 12.785651 10.283575 11.695589 137 H 17.510534 11.581153 9.875651 138 H 17.457367 10.163348 8.776380 139 H 18.144002 9.989896 10.431726 140 H 14.236149 3.822384 10.805981 141 H 13.723981 5.380520 11.526395 142 H 15.451341 4.887390 11.582550 143 H 15.407638 4.866900 5.102817 144 H 15.960738 4.764019 3.394317 145 H 14.438166 3.947437 3.905241 146 H 17.824088 11.639695 3.951347 147 H 16.356280 11.156445 3.036212 148 H 17.811045 10.095293 3.047072 149 H 11.834343 7.961727 2.304455 150 H 10.608034 8.747768 1.262567 151 H 11.171255 7.089290 0.879385 152 H 9.596447 1.908709 4.384992 153 H 11.124877 0.983577 4.520059 154 H 10.719287 1.822911 2.983471 155 H 12.977228 2.569014 9.398445 156 H 11.896214 1.140055 9.287524 157 H 12.011405 2.056868 10.827991 158 H 9.565762 8.495106 12.755225 159 H 9.536425 6.736102 13.114005 160 H 8.728773 7.373133 11.638775 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.405E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.091792 Norm of Displacement of Cartesian Coordinates: 0.149161 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 67 -18979.0199151 -0.0000600 0.000499 0.026436 Step 67 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.600265E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.499151E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.264360E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626407Ha -20.4439969Ha 1.46E-02 30.2m 1 Ef -18978.619611Ha -20.4372013Ha 1.14E-02 30.2m 2 Ef -18978.627404Ha -20.4449937Ha 2.49E-03 30.2m 3 Ef -18978.626708Ha -20.4442978Ha 1.21E-03 30.3m 4 Ef -18978.626602Ha -20.4441922Ha 8.26E-04 30.3m 5 Ef -18978.626564Ha -20.4441542Ha 5.64E-04 30.3m 6 Ef -18978.626563Ha -20.4441527Ha 9.08E-05 30.3m 7 Ef -18978.626584Ha -20.4441735Ha 3.76E-05 30.3m 8 Ef -18978.626587Ha -20.4441773Ha 1.84E-05 30.4m 9 Ef -18978.626589Ha -20.4441787Ha 1.06E-05 30.4m 10 Ef -18978.626590Ha -20.4441801Ha 4.66E-06 30.4m 11 Ef -18978.626591Ha -20.4441810Ha 2.16E-06 30.4m 12 Ef -18978.626592Ha -20.4441815Ha 9.22E-07 30.4m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17066Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11498Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.720177 18.591030 17.748509 0.000099 0.000142 -0.000578 df S 13.151320 19.351686 21.491361 0.000390 0.001192 0.000359 df Au 16.902686 21.211789 8.873229 0.000508 -0.000010 -0.000210 df S 14.707826 22.494333 5.037650 -0.000063 -0.000818 0.000920 df Au 17.981436 24.355631 13.368447 -0.000038 0.000612 0.000016 df Au 22.001558 27.028505 15.659169 -0.001019 -0.002303 -0.000109 df Au 13.292954 25.540034 10.976760 0.000913 -0.002692 -0.000554 df Au 14.606752 15.419512 13.271463 -0.000207 -0.000373 -0.000446 df Au 10.216226 17.693528 15.443816 0.000622 0.001774 0.000740 df Au 16.033869 10.732978 10.977553 0.001378 0.001537 -0.000384 df Au 23.265105 22.493167 13.487441 -0.001110 -0.001530 0.000352 df Au 26.914666 20.281021 16.546785 0.004172 0.001600 0.000405 df Au 21.873250 26.421220 10.339790 0.001204 0.002875 -0.000234 df Au 27.485732 20.530248 11.263146 -0.002801 0.000222 -0.000610 df Au 13.641643 20.926116 13.289843 0.002427 -0.001359 0.000198 df S 7.175618 14.831668 17.274972 0.000710 -0.001055 0.000142 df S 31.428482 18.771922 9.739168 -0.000179 -0.000168 0.000003 df Au 24.062317 16.991401 13.473438 0.000253 -0.000139 -0.000336 df Au 20.070330 21.724871 17.838414 -0.000278 -0.000107 -0.000054 df S 22.031809 23.524580 21.574196 0.000337 -0.000811 -0.000896 df Au 22.004255 19.562165 9.001014 -0.000637 -0.000408 0.000136 df S 24.277854 20.737181 5.176585 0.000001 0.000078 0.000162 df Au 24.295484 12.135517 15.676868 -0.000912 0.001906 0.000499 df S 21.331002 29.087416 6.705034 0.000209 0.000192 -0.000203 df S 21.204366 31.034821 17.696511 -0.000109 0.000001 0.000151 df Au 19.783493 13.354582 13.406800 -0.000869 0.001449 0.000145 df S 28.118321 10.677879 17.703848 -0.000485 0.000387 0.000328 df Au 23.952752 12.652275 10.340422 0.001875 -0.002718 -0.000525 df S 26.666868 11.924051 6.772628 -0.000242 0.000028 -0.000287 df S 29.731869 19.096743 19.898279 -0.000653 -0.000608 -0.000051 df Au 15.964676 11.253482 16.284499 -0.000491 -0.002683 -0.000304 df S 13.487251 8.977071 19.352670 -0.000384 -0.000345 0.000029 df S 12.633964 8.221192 9.258685 -0.000197 0.000550 -0.000230 df S 12.898233 29.786045 9.318405 0.000527 0.000208 0.000197 df Au 20.632221 16.400744 17.859275 0.000217 0.000350 -0.000111 df S 21.134396 13.791475 21.610712 -0.001084 -0.000459 0.000389 df Au 18.035612 15.977197 8.894076 0.000347 0.000636 -0.000439 df S 18.060913 13.447607 5.058921 0.000601 0.000538 0.001389 df Au 13.608954 25.252702 16.281516 -0.002773 0.002853 0.000229 df Au 10.957072 17.746469 10.142244 -0.003255 0.000278 -0.000500 df S 8.948426 15.802656 6.562056 0.000343 -0.000143 0.000093 df S 13.060476 28.179052 19.707895 0.000251 -0.000171 -0.000017 df Au 10.369171 11.937781 18.278713 0.000314 0.000217 -0.000015 df Au 10.821070 12.031562 7.926245 -0.000219 0.000024 0.000187 df Au 17.137608 29.581245 18.684144 0.000038 -0.000073 0.000119 df Au 17.108792 29.397545 8.006036 0.000098 -0.000137 0.000114 df Au 28.898962 14.908756 18.748998 0.000115 -0.000103 0.000043 df Au 29.013302 15.374204 8.251660 -0.000096 0.000033 -0.000042 df Au 19.853196 9.877850 7.015018 -0.001304 -0.001701 -0.001689 df S 21.852304 6.323022 8.800110 0.001055 0.001135 0.001170 df Au 20.803341 6.607129 13.101214 -0.000432 -0.000042 0.000096 df Au 20.650542 9.978573 19.359526 0.001635 -0.000431 0.000452 df S 20.044561 6.001222 17.429537 -0.000167 0.000141 -0.000316 df Au 26.381961 24.118190 7.152308 0.000783 -0.000183 -0.000356 df S 28.428756 27.682799 8.865676 -0.000329 0.000187 0.000148 df Au 28.652970 26.742576 13.196912 0.000078 -0.000023 -0.000113 df Au 25.646169 25.027971 19.436792 -0.000377 0.002203 0.001064 df S 29.445170 26.429319 17.555892 0.000118 -0.001274 -0.000479 df Au 10.703989 22.701487 6.961098 -0.000648 0.001965 -0.001644 df S 6.600081 22.718896 8.701675 0.000420 -0.001047 0.000863 df Au 7.220668 23.380853 13.047858 0.000001 -0.000147 0.000091 df Au 10.085494 21.724704 19.300218 -0.001428 -0.001464 0.000617 df S 6.971962 24.284881 17.387418 0.000582 0.000728 -0.000262 df Au 18.893127 18.907634 13.375410 0.000025 -0.000057 0.000909 df C 5.611016 15.575484 7.508678 0.000077 -0.000011 -0.000069 df C 13.583831 6.629615 6.322207 -0.000047 -0.000033 0.000403 df C 6.129333 15.994643 20.376024 0.000194 -0.000167 -0.000401 df C 12.643356 6.083247 17.620923 -0.000013 0.000404 0.000203 df C 3.907630 22.920951 18.282024 0.000293 0.000188 -0.000010 df C 5.071700 25.652446 7.644086 -0.000126 0.000108 -0.000144 df C 14.525867 19.575326 3.165108 -0.000124 -0.000268 -0.000359 df C 14.955672 21.737519 23.245985 -0.000223 -0.000077 -0.000403 df C 10.889718 30.551433 18.381570 -0.000018 0.000072 -0.000066 df C 22.786851 31.224457 20.784293 0.000245 -0.000280 -0.000196 df C 22.801083 32.097674 7.634471 -0.000072 -0.000194 -0.000037 df C 11.069237 29.809346 6.365532 -0.000076 0.000217 0.000039 df C 21.852758 22.336062 3.271905 0.000156 0.000239 -0.000220 df C 31.728654 27.576727 7.802899 -0.000236 0.000089 0.000094 df C 29.814983 29.752718 18.497435 0.000150 0.000191 -0.000042 df C 23.178668 20.756550 23.330272 -0.000068 -0.000363 0.000613 df C 32.854945 19.833360 18.553348 0.000035 -0.000078 0.000071 df C 27.452755 9.198241 20.776500 0.000102 -0.000157 -0.000348 df C 28.501450 9.103822 7.653912 0.000225 -0.000146 0.000238 df C 32.505008 20.394838 6.864245 -0.000105 -0.000120 0.000150 df C 20.691924 14.736470 3.197445 0.000180 0.000156 -0.000208 df C 20.105973 3.524247 7.717863 -0.000199 -0.000196 -0.000347 df C 22.738869 4.042277 18.394882 -0.000703 0.000230 -0.000402 df C 18.114931 14.161418 23.278171 0.000502 -0.000026 -0.000309 df H 4.688344 14.187043 6.275338 0.000003 0.000019 0.000005 df H 4.772393 17.452479 7.239624 -0.000004 0.000010 0.000013 df H 5.430628 15.002027 9.489765 -0.000008 -0.000017 0.000017 df H 11.885560 6.294280 5.180848 0.000051 0.000039 -0.000039 df H 14.435947 4.814766 6.845952 -0.000053 0.000009 -0.000031 df H 14.949242 7.766965 5.258171 -0.000014 0.000038 -0.000065 df H 7.725205 16.613378 21.538580 -0.000016 0.000023 0.000060 df H 5.112831 14.451609 21.318577 -0.000009 0.000012 0.000033 df H 4.841989 17.586669 20.060847 0.000004 0.000021 0.000037 df H 14.306044 4.844635 17.666227 0.000004 -0.000022 -0.000022 df H 12.128452 6.493918 15.657757 0.000018 -0.000043 -0.000042 df H 11.054747 5.184708 18.606782 0.000036 -0.000039 0.000007 df H 3.747254 23.014041 20.347107 0.000030 0.000024 0.000030 df H 3.744964 20.964700 17.630005 -0.000058 0.000049 -0.000011 df H 2.425327 24.076785 17.405968 -0.000018 0.000013 0.000005 df H 3.157904 25.683513 8.440893 -0.000008 -0.000063 0.000003 df H 4.980400 25.611392 5.573976 0.000027 -0.000073 0.000022 df H 6.127928 27.309949 8.283268 -0.000048 -0.000051 -0.000013 df H 13.923155 17.965879 4.316173 0.000057 -0.000019 0.000061 df H 16.419117 19.213891 2.403345 0.000019 -0.000040 0.000105 df H 13.191316 19.882523 1.608853 0.000012 0.000030 0.000066 df H 15.564525 23.291379 22.024585 0.000065 -0.000090 0.000011 df H 16.623870 20.796503 24.039717 0.000001 -0.000024 0.000040 df H 13.760789 22.456014 24.780522 0.000080 -0.000035 0.000102 df H 10.939179 32.220450 19.611699 -0.000018 -0.000004 0.000039 df H 8.996867 29.707016 18.389050 0.000012 -0.000004 0.000018 df H 11.423985 31.064748 16.448257 0.000003 -0.000013 -0.000007 df H 21.879565 32.747604 21.860539 -0.000047 0.000020 0.000044 df H 24.777379 31.696517 20.452922 -0.000029 0.000122 -0.000000 df H 22.651498 29.441123 21.824261 -0.000153 0.000087 0.000094 df H 22.284610 32.618805 9.570024 -0.000001 0.000045 -0.000004 df H 22.162998 33.557193 6.307272 -0.000048 0.000018 0.000051 df H 24.854128 31.843022 7.498804 0.000008 0.000029 -0.000044 df H 9.062793 29.883641 6.877825 0.000067 -0.000115 0.000035 df H 11.437377 28.118023 5.228932 0.000017 0.000011 -0.000054 df H 11.578221 31.513085 5.300165 0.000037 -0.000122 -0.000038 df H 20.543330 20.880780 2.594367 -0.000117 0.000116 0.000111 df H 22.783675 23.253207 1.661915 -0.000079 -0.000135 0.000007 df H 20.807246 23.730380 4.386902 -0.000215 -0.000203 0.000091 df H 31.736427 27.674559 5.732282 -0.000015 0.000019 -0.000055 df H 32.657403 25.843137 8.436543 -0.000033 0.000042 -0.000080 df H 32.695017 29.230802 8.594810 -0.000036 0.000040 -0.000035 df H 28.210327 30.890582 17.855946 -0.000014 -0.000088 0.000159 df H 31.567955 30.458079 17.642944 0.000017 -0.000070 -0.000036 df H 29.964671 29.815978 20.564712 0.000140 -0.000112 0.000028 df H 21.523941 19.830900 24.168674 -0.000019 -0.000049 -0.000243 df H 24.458048 21.415396 24.821159 0.000116 -0.000041 -0.000184 df H 24.160131 19.420510 22.092471 0.000101 0.000025 -0.000038 df H 33.091776 21.890446 18.664764 -0.000009 0.000016 0.000011 df H 32.987862 19.216564 16.581666 -0.000037 0.000060 -0.000030 df H 34.290719 18.880786 19.707097 -0.000008 0.000018 0.000005 df H 26.910522 7.228224 20.431523 -0.000045 0.000009 0.000043 df H 25.929952 10.174068 21.781506 0.000022 0.000060 0.000084 df H 29.196818 9.253694 21.896697 -0.000003 0.000082 0.000060 df H 29.108814 9.187229 9.630247 0.000034 0.000052 -0.000028 df H 30.150125 9.002028 6.399787 -0.000016 -0.000003 -0.000009 df H 27.269402 7.462732 7.362654 -0.000014 -0.000045 -0.000028 df H 33.689685 21.987542 7.460346 0.000015 -0.000029 -0.000021 df H 30.906512 21.085021 5.741807 -0.000008 0.000037 0.000005 df H 33.647175 19.068578 5.752397 0.000020 -0.000011 0.000001 df H 22.376118 15.038332 4.358930 -0.000012 -0.000061 0.000055 df H 20.058955 16.544649 2.408072 0.000033 -0.000013 0.000095 df H 21.109416 13.412409 1.657562 -0.000069 0.000065 -0.000052 df H 18.126204 3.608853 8.304354 0.000109 -0.000032 0.000092 df H 21.013857 1.858330 8.555251 0.000015 0.000025 0.000064 df H 20.242809 3.441111 5.651216 0.000137 0.000010 0.000025 df H 24.525235 4.863483 17.751019 0.000044 0.000014 0.000132 df H 22.484009 2.160224 17.561618 -0.000026 -0.000089 0.000072 df H 22.714683 3.906172 20.464134 0.000067 0.000105 0.000089 df H 18.091001 16.060569 24.108192 -0.000044 0.000018 0.000015 df H 18.028906 12.736583 24.782691 -0.000030 0.000051 0.000065 df H 16.504276 13.946002 21.996867 -0.000049 0.000030 -0.000010 df binding energy -20.8375682Ha -567.01932eV -13076.033kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.6759475Ha Electrostatic = -0.4179266Ha Exchange-correlation = 7.3437702Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933866Ha ===================== Total DFT-D energy = -18979.0199782Ha Total Energy Binding E Time Iter Ef -18979.019978Ha -20.8375682Ha 30.6m 14 Df binding energy extrapolated to T=0K -20.8375682 Ha -567.01932 eV Evaluating last optimization step: Predicted energy change = -0.405E-04 Ha Actual energy change = -0.631E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.318760 9.837950 9.392107 2 S 6.959379 10.240471 11.372739 3 Au 8.944516 11.224795 4.695511 4 S 7.783046 11.903488 2.665810 5 Au 9.515366 12.888445 7.074278 6 Au 11.642723 14.302869 8.286475 7 Au 7.034329 13.515204 5.808651 8 Au 7.729560 8.159655 7.022956 9 Au 5.406194 9.363012 8.172515 10 Au 8.484758 5.679647 5.809071 11 Au 12.311363 11.902872 7.137247 12 Au 14.242628 10.732254 8.756182 13 Au 11.574826 13.981508 5.471581 14 Au 14.544823 10.864139 5.960200 15 Au 7.218846 11.073624 7.032682 16 S 3.797173 7.848581 9.141521 17 S 16.631237 9.933673 5.153746 18 Au 12.733230 8.991462 7.129836 19 Au 10.620761 11.496307 9.439682 20 S 11.658731 12.448672 11.416573 21 Au 11.644151 10.351852 4.763132 22 S 12.847287 10.973643 2.739331 23 Au 12.856616 6.421839 8.295841 24 S 11.287880 15.392398 3.548151 25 S 11.220867 16.422920 9.364591 26 Au 10.468974 7.066941 7.094573 27 S 14.879574 5.650490 9.368473 28 Au 12.675251 6.695296 5.471916 29 S 14.111499 6.309936 3.583920 30 S 15.733428 10.105561 10.529716 31 Au 8.448143 5.955086 8.617386 32 S 7.137146 4.750461 10.240992 33 S 6.685606 4.350468 4.899485 34 S 6.825451 15.762096 4.931087 35 Au 10.918101 8.678900 9.450721 36 S 11.183841 7.298134 11.435896 37 Au 9.544035 8.454768 4.706542 38 S 9.557424 7.116167 2.677066 39 Au 7.201548 13.363154 8.615807 40 Au 5.798233 9.391027 5.367044 41 S 4.735303 8.362405 3.472491 42 S 6.911306 14.911712 10.428969 43 Au 5.487129 6.317201 9.672678 44 Au 5.726264 6.366828 4.194388 45 Au 9.068831 15.653721 9.887223 46 Au 9.053583 15.556511 4.236612 47 Au 15.292672 7.889374 9.921542 48 Au 15.353178 8.135679 4.366590 49 Au 10.505859 5.227133 3.712188 50 S 11.563741 3.345999 4.656818 51 Au 11.008654 3.496342 6.932864 52 Au 10.927796 5.280433 10.244620 53 S 10.607125 3.175710 9.223314 54 Au 13.960733 12.762796 3.784838 55 S 15.043850 14.649106 4.691514 56 Au 15.162499 14.151562 6.983505 57 Au 13.571368 13.244232 10.285507 58 S 15.581713 13.985793 9.290178 59 Au 5.664307 12.013109 3.683655 60 S 3.492612 12.022322 4.604728 61 Au 3.821013 12.372615 6.904629 62 Au 5.337014 11.496218 10.213235 63 S 3.689403 12.851005 9.201025 64 Au 9.997812 10.005489 7.077962 65 C 2.969222 8.242191 3.973421 66 C 7.188254 3.508241 3.345568 67 C 3.243503 8.464001 10.782527 68 C 6.690576 3.219116 9.324591 69 C 2.067829 12.129245 9.674430 70 C 2.683828 13.574690 4.045076 71 C 7.686758 10.358817 1.674903 72 C 7.914201 11.503000 12.301245 73 C 5.762591 16.167122 9.727108 74 C 12.058282 16.523271 10.998574 75 C 12.065813 16.985358 4.039988 76 C 5.857588 15.774426 3.368494 77 C 11.563981 11.819735 1.731418 78 C 16.790081 14.592975 4.129116 79 C 15.777409 15.744460 9.788421 80 C 12.265623 10.983893 12.345848 81 C 17.386088 10.495362 9.818009 82 C 14.527372 4.867499 10.994450 83 C 15.082318 4.817535 4.050276 84 C 17.200909 10.792484 3.632402 85 C 10.949695 7.798204 1.692015 86 C 10.639623 1.864951 4.084117 87 C 12.032891 2.139081 9.734152 88 C 9.586008 7.493899 12.318278 89 H 2.480965 7.507460 3.320766 90 H 2.525442 9.235454 3.831044 91 H 2.873765 7.938731 5.021767 92 H 6.289567 3.330790 2.741587 93 H 7.639174 2.547864 3.622722 94 H 7.910798 4.110101 2.782504 95 H 4.088002 8.791421 11.397726 96 H 2.705594 7.647462 11.281305 97 H 2.562270 9.306464 10.615743 98 H 7.570432 2.563670 9.348565 99 H 6.418100 3.436433 8.285728 100 H 5.849920 2.743629 9.846285 101 H 1.982961 12.178506 10.767225 102 H 1.981750 11.094042 9.329397 103 H 1.283428 12.740886 9.210841 104 H 1.671091 13.591130 4.466728 105 H 2.635514 13.552965 2.949621 106 H 3.242760 14.451803 4.383317 107 H 7.367816 9.507134 2.284020 108 H 8.688622 10.167553 1.271795 109 H 6.980544 10.521378 0.851368 110 H 8.236392 12.325267 11.654909 111 H 8.796973 11.005035 12.721270 112 H 7.281896 11.883211 13.113287 113 H 5.788764 17.050328 10.378064 114 H 4.760937 15.720276 9.731066 115 H 6.045313 16.438757 8.704043 116 H 11.578167 17.329286 11.568099 117 H 13.111624 16.773074 10.823220 118 H 11.986657 15.579571 11.548901 119 H 11.792508 17.261128 5.064239 120 H 11.728153 17.757702 3.337664 121 H 13.152238 16.850602 3.968196 122 H 4.795824 15.813742 3.639588 123 H 6.052399 14.879417 2.767032 124 H 6.126931 16.676006 2.804727 125 H 10.871062 11.049633 1.372880 126 H 12.056602 12.305067 0.879447 127 H 11.010720 12.557576 2.321449 128 H 16.794194 14.644746 3.033393 129 H 17.281554 13.675599 4.464426 130 H 17.301458 15.468274 4.548178 131 H 14.928262 16.346592 9.448960 132 H 16.705042 16.117721 9.336244 133 H 15.856621 15.777936 10.882377 134 H 11.389979 10.494060 12.789511 135 H 12.942642 11.332540 13.134792 136 H 12.784991 10.276891 11.690832 137 H 17.511414 11.583925 9.876968 138 H 17.456425 10.168968 8.774640 139 H 18.145867 9.991282 10.428547 140 H 14.240435 3.825012 10.811897 141 H 13.721540 5.383885 11.526277 142 H 15.450291 4.896844 11.587233 143 H 15.403721 4.861672 5.096107 144 H 15.954759 4.763668 3.386622 145 H 14.430346 3.949108 3.896149 146 H 17.827813 11.635306 3.947845 147 H 16.355022 11.157712 3.038433 148 H 17.805318 10.090657 3.044037 149 H 11.840932 7.957943 2.306646 150 H 10.614742 8.755051 1.274297 151 H 11.170622 7.097541 0.877144 152 H 9.591974 1.909723 4.394475 153 H 11.120054 0.983386 4.527244 154 H 10.712033 1.820958 2.990495 155 H 12.978196 2.573644 9.393435 156 H 11.898025 1.143141 9.293208 157 H 12.020093 2.067057 10.829153 158 H 9.573345 8.498887 12.757506 159 H 9.540486 6.739909 13.114435 160 H 8.733687 7.379907 11.640241 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.433E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.110312 Norm of Displacement of Cartesian Coordinates: 0.162066 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 68 -18979.0199782 -0.0000631 0.000419 0.029184 Step 68 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.631405E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.418783E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.291843E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626289Ha -20.4438790Ha 1.46E-02 30.6m 1 Ef -18978.619546Ha -20.4371364Ha 1.14E-02 30.6m 2 Ef -18978.627337Ha -20.4449274Ha 2.49E-03 30.7m 3 Ef -18978.626644Ha -20.4442335Ha 1.21E-03 30.7m 4 Ef -18978.626538Ha -20.4441279Ha 8.26E-04 30.7m 5 Ef -18978.626500Ha -20.4440902Ha 5.65E-04 30.7m 6 Ef -18978.626499Ha -20.4440886Ha 9.08E-05 30.7m 7 Ef -18978.626519Ha -20.4441094Ha 3.76E-05 30.8m 8 Ef -18978.626523Ha -20.4441132Ha 1.84E-05 30.8m 9 Ef -18978.626525Ha -20.4441146Ha 1.06E-05 30.8m 10 Ef -18978.626526Ha -20.4441160Ha 4.69E-06 30.8m 11 Ef -18978.626527Ha -20.4441169Ha 2.18E-06 30.8m 12 Ef -18978.626527Ha -20.4441174Ha 9.26E-07 30.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17059Ha -4.642eV Energy of Lowest Unoccupied Molecular Orbital: -0.11498Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.718525 18.583324 17.749108 -0.000093 0.000039 -0.000499 df S 13.150360 19.343911 21.489350 0.000531 0.001099 0.000289 df Au 16.905193 21.211061 8.877105 0.000435 -0.000026 -0.000280 df S 14.713953 22.496632 5.043034 0.000036 -0.000656 0.001057 df Au 17.980531 24.353418 13.369332 -0.000064 0.000661 -0.000104 df Au 21.996301 27.027190 15.661896 -0.001066 -0.002303 -0.000122 df Au 13.294918 25.537542 10.977448 0.000976 -0.002778 -0.000529 df Au 14.605180 15.417027 13.274659 -0.000298 -0.000328 -0.000374 df Au 10.216169 17.690098 15.444838 0.000670 0.001727 0.000686 df Au 16.029492 10.732027 10.974003 0.001412 0.001486 -0.000465 df Au 23.265784 22.492850 13.488614 -0.001051 -0.001573 0.000283 df Au 26.915108 20.278695 16.547859 0.004120 0.001511 0.000392 df Au 21.869629 26.418594 10.341836 0.001117 0.002778 -0.000205 df Au 27.485391 20.529968 11.263417 -0.002896 0.000258 -0.000630 df Au 13.640958 20.924938 13.293087 0.002388 -0.001298 0.000219 df S 7.179927 14.828978 17.283081 0.000975 -0.001176 0.000201 df S 31.431854 18.772726 9.743725 -0.000214 -0.000271 0.000069 df Au 24.062480 16.992660 13.475846 0.000258 0.000070 -0.000301 df Au 20.070471 21.720945 17.838964 -0.000138 -0.000140 -0.000001 df S 22.029374 23.519511 21.575395 0.000199 -0.000743 -0.000951 df Au 22.007547 19.557388 9.003995 -0.000446 -0.000423 0.000239 df S 24.281784 20.733609 5.179932 0.000216 0.000032 0.000316 df Au 24.293403 12.134017 15.676932 -0.001027 0.001893 0.000509 df S 21.329162 29.079823 6.703916 0.000209 0.000266 -0.000020 df S 21.200952 31.032435 17.702738 -0.000197 -0.000017 0.000176 df Au 19.782266 13.349516 13.406771 -0.000703 0.001392 0.000089 df S 28.119016 10.681233 17.704689 -0.000438 0.000222 0.000327 df Au 23.950060 12.653765 10.340532 0.001844 -0.002717 -0.000616 df S 26.663779 11.933258 6.773300 -0.000196 0.000157 -0.000069 df S 29.739196 19.102236 19.896286 -0.000551 -0.000524 -0.000060 df Au 15.959364 11.249403 16.281628 -0.000653 -0.002677 -0.000304 df S 13.484287 8.970308 19.347748 -0.000550 -0.000134 -0.000135 df S 12.628105 8.220560 9.254272 -0.000245 0.000370 -0.000196 df S 12.899930 29.784182 9.319965 0.000611 0.000132 0.000111 df Au 20.636064 16.401251 17.859326 0.000303 0.000384 0.000124 df S 21.139051 13.795648 21.607921 -0.001147 -0.000306 0.000164 df Au 18.029212 15.976973 8.897356 0.000127 0.000657 -0.000454 df S 18.067847 13.449952 5.061131 0.000799 0.000736 0.001243 df Au 13.608797 25.251373 16.281733 -0.002735 0.002822 0.000067 df Au 10.959850 17.743894 10.144672 -0.003139 0.000250 -0.000370 df S 8.951829 15.810618 6.557134 0.000135 0.000045 -0.000012 df S 13.054698 28.181975 19.704853 0.000343 -0.000091 0.000075 df Au 10.366777 11.930701 18.282884 0.000264 0.000165 0.000043 df Au 10.822681 12.036495 7.923168 -0.000112 -0.000030 0.000205 df Au 17.133186 29.581592 18.685743 0.000078 -0.000075 0.000121 df Au 17.106464 29.396930 7.999289 -0.000001 -0.000080 0.000017 df Au 28.900192 14.915346 18.743053 0.000089 -0.000014 -0.000003 df Au 29.016660 15.376340 8.256440 -0.000069 0.000217 -0.000121 df Au 19.855104 9.878216 7.019472 -0.001230 -0.001682 -0.001607 df S 21.845587 6.319553 8.806695 0.000958 0.001104 0.001212 df Au 20.803636 6.608807 13.108694 -0.000359 -0.000007 0.000087 df Au 20.652264 9.979878 19.362941 0.001660 -0.000516 0.000502 df S 20.048124 6.001516 17.437144 -0.000200 0.000193 -0.000348 df Au 26.384344 24.115583 7.153109 0.000735 -0.000191 -0.000420 df S 28.431629 27.679301 8.865570 -0.000412 0.000174 0.000212 df Au 28.649808 26.739246 13.197019 0.000047 -0.000062 -0.000135 df Au 25.642076 25.025426 19.435856 -0.000370 0.002214 0.000959 df S 29.439679 26.432418 17.556819 0.000135 -0.001169 -0.000419 df Au 10.707937 22.700514 6.963863 -0.000647 0.001971 -0.001613 df S 6.602471 22.719671 8.702720 0.000338 -0.001064 0.000808 df Au 7.219064 23.379574 13.050734 0.000038 -0.000084 0.000054 df Au 10.083240 21.719964 19.301166 -0.001422 -0.001459 0.000642 df S 6.966561 24.280090 17.391808 0.000490 0.000753 -0.000185 df Au 18.893196 18.904668 13.376988 0.000049 -0.000085 0.000893 df C 5.613564 15.584541 7.499399 0.000107 -0.000015 -0.000076 df C 13.580785 6.635069 6.315578 -0.000150 -0.000013 0.000445 df C 6.137697 15.991727 20.385215 0.000263 -0.000188 -0.000524 df C 12.639077 6.080124 17.611649 0.000106 0.000564 0.000269 df C 3.903388 22.913281 18.286297 0.000204 0.000182 -0.000062 df C 5.082208 25.657781 7.646613 -0.000067 0.000150 -0.000160 df C 14.538536 19.574342 3.173613 -0.000005 -0.000430 -0.000250 df C 14.951432 21.731603 23.244337 -0.000228 -0.000163 -0.000364 df C 10.885583 30.549716 18.367236 -0.000030 -0.000017 -0.000083 df C 22.780987 31.220258 20.792101 0.000132 -0.000150 -0.000104 df C 22.804184 32.090449 7.622093 -0.000147 -0.000210 -0.000079 df C 11.061884 29.814437 6.373502 0.000091 0.000265 0.000020 df C 21.862979 22.340182 3.271642 0.000115 0.000299 -0.000249 df C 31.732977 27.566945 7.806219 -0.000159 0.000068 0.000076 df C 29.802601 29.757040 18.494512 0.000054 0.000150 -0.000047 df C 23.177497 20.749647 23.329824 -0.000022 -0.000582 0.000608 df C 32.859167 19.838935 18.545272 0.000002 -0.000050 0.000128 df C 27.452791 9.209910 20.781189 0.000006 -0.000018 -0.000360 df C 28.487400 9.099770 7.636781 0.000273 -0.000445 0.000209 df C 32.505183 20.390731 6.864610 -0.000154 -0.000188 0.000253 df C 20.699648 14.741877 3.206693 0.000127 -0.000038 0.000018 df C 20.092900 3.522312 7.730454 -0.000225 -0.000369 -0.000166 df C 22.748634 4.049052 18.399149 -0.000679 0.000204 -0.000304 df C 18.120604 14.167629 23.275300 0.000640 0.000090 -0.000456 df H 4.691448 14.198257 6.263327 0.000015 0.000035 0.000023 df H 4.776887 17.462554 7.231226 0.000009 0.000023 -0.000002 df H 5.429839 15.008865 9.479531 -0.000011 -0.000023 0.000010 df H 11.884428 6.302491 5.171050 0.000114 0.000008 0.000008 df H 14.431614 4.818419 6.834973 -0.000078 0.000026 -0.000092 df H 14.948696 7.774456 5.256789 0.000039 0.000062 -0.000045 df H 7.735315 16.602372 21.549750 -0.000017 0.000035 0.000094 df H 5.114441 14.451285 21.324824 -0.000051 0.000014 0.000034 df H 4.856358 17.589238 20.073634 -0.000008 0.000025 0.000103 df H 14.301742 4.841328 17.651843 -0.000009 -0.000028 -0.000035 df H 12.120461 6.493886 15.650006 -0.000031 -0.000072 -0.000067 df H 11.051904 5.178702 18.597534 -0.000010 -0.000067 -0.000012 df H 3.743476 23.008673 20.351341 0.000054 0.000062 0.000036 df H 3.742559 20.956058 17.636402 -0.000064 0.000011 0.000002 df H 2.420184 24.067304 17.409798 0.000021 0.000008 0.000052 df H 3.166059 25.691203 8.438045 -0.000047 -0.000079 -0.000007 df H 4.996494 25.621604 5.576335 0.000028 -0.000074 0.000062 df H 6.141182 27.310638 8.292558 -0.000030 -0.000132 -0.000011 df H 13.932014 17.965991 4.324073 0.000045 -0.000033 0.000014 df H 16.434427 19.212923 2.419194 -0.000021 -0.000010 0.000132 df H 13.209162 19.879035 1.612232 -0.000019 0.000016 0.000020 df H 15.559807 23.284985 22.022229 0.000030 -0.000109 0.000052 df H 16.620204 20.794056 24.040922 0.000035 0.000021 0.000004 df H 13.753112 22.451301 24.775484 0.000047 -0.000008 0.000022 df H 10.932052 32.222686 19.592392 -0.000012 0.000049 0.000061 df H 8.993156 29.704485 18.373548 0.000032 -0.000004 -0.000008 df H 11.422814 31.057741 16.433248 -0.000019 -0.000001 -0.000045 df H 21.873809 32.744400 21.866646 -0.000062 -0.000001 -0.000026 df H 24.772597 31.689292 20.462375 0.000029 0.000040 0.000004 df H 22.644316 29.436874 21.831936 -0.000061 0.000067 0.000094 df H 22.290252 32.618939 9.556343 0.000006 0.000046 -0.000003 df H 22.167525 33.546399 6.290252 -0.000036 -0.000002 0.000039 df H 24.856790 31.831853 7.485708 0.000044 0.000011 -0.000049 df H 9.058075 29.911591 6.892212 0.000091 -0.000076 -0.000005 df H 11.408192 28.115040 5.241910 -0.000065 -0.000018 -0.000022 df H 11.581932 31.510018 5.301115 -0.000046 -0.000154 0.000063 df H 20.556884 20.889433 2.577093 -0.000241 0.000113 0.000058 df H 22.803484 23.268144 1.673743 -0.000050 -0.000121 0.000085 df H 20.811345 23.728307 4.388432 -0.000185 -0.000175 0.000018 df H 31.743508 27.662857 5.735471 -0.000003 0.000018 -0.000084 df H 32.658091 25.832486 8.442762 -0.000025 0.000041 -0.000087 df H 32.700553 29.220386 8.597806 -0.000063 0.000034 -0.000039 df H 28.195368 30.890953 17.852644 0.000007 -0.000111 0.000138 df H 31.553640 30.465542 17.638361 0.000043 -0.000056 -0.000035 df H 29.954497 29.822436 20.561586 0.000185 -0.000136 0.000026 df H 21.522494 19.830035 24.174431 -0.000055 0.000038 -0.000232 df H 24.462678 21.407452 24.816354 0.000130 -0.000022 -0.000139 df H 24.151902 19.410351 22.089793 0.000124 -0.000007 -0.000060 df H 33.097470 21.895677 18.659086 -0.000019 0.000006 -0.000002 df H 32.986312 19.225695 16.572164 -0.000047 0.000074 -0.000005 df H 34.297259 18.883179 19.693433 -0.000014 -0.000014 -0.000018 df H 26.919522 7.236255 20.441939 0.000009 -0.000043 0.000067 df H 25.923648 10.183412 21.778612 0.000010 0.000042 0.000037 df H 29.193866 9.275230 21.905749 0.000045 0.000037 0.000100 df H 29.096715 9.170120 9.612871 0.000010 0.000062 -0.000070 df H 30.133965 8.998918 6.380182 -0.000065 0.000042 0.000016 df H 27.247199 7.466572 7.337851 -0.000015 0.000017 -0.000047 df H 33.698320 21.979182 7.455371 0.000018 -0.000014 -0.000061 df H 30.905471 21.087806 5.747858 -0.000011 0.000083 -0.000029 df H 33.637319 19.060191 5.747268 0.000021 -0.000049 -0.000076 df H 22.387597 15.030579 4.365678 -0.000083 -0.000031 -0.000024 df H 20.071834 16.558426 2.432591 0.000064 0.000020 0.000161 df H 21.108656 13.428332 1.655591 -0.000116 0.000109 -0.000091 df H 18.114900 3.610068 8.322094 0.000131 0.000012 0.000051 df H 21.002434 1.856514 8.565312 0.000040 0.000127 -0.000018 df H 20.223715 3.438157 5.663293 0.000134 -0.000018 -0.000029 df H 24.531092 4.868690 17.742194 0.000041 -0.000016 0.000054 df H 22.490836 2.163306 17.575512 -0.000050 -0.000041 0.000069 df H 22.735592 3.922892 20.468923 0.000079 0.000135 0.000054 df H 18.098197 16.065360 24.108418 -0.000063 -0.000010 0.000033 df H 18.031184 12.740482 24.777803 -0.000058 -0.000002 0.000114 df H 16.510103 13.955784 21.993150 -0.000035 0.000015 -0.000017 df binding energy -20.8376402Ha -567.02128eV -13076.078kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7028925Ha Electrostatic = -0.3920272Ha Exchange-correlation = 7.3448799Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3935227Ha ===================== Total DFT-D energy = -18979.0200502Ha Total Energy Binding E Time Iter Ef -18979.020050Ha -20.8376402Ha 31.0m 14 Df binding energy extrapolated to T=0K -20.8376402 Ha -567.02128 eV Evaluating last optimization step: Predicted energy change = -0.433E-04 Ha Actual energy change = -0.720E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.317885 9.833872 9.392423 2 S 6.958871 10.236357 11.371674 3 Au 8.945843 11.224410 4.697562 4 S 7.786288 11.904705 2.668658 5 Au 9.514887 12.887274 7.074746 6 Au 11.639941 14.302173 8.287919 7 Au 7.035368 13.513885 5.809015 8 Au 7.728728 8.158340 7.024647 9 Au 5.406164 9.361197 8.173056 10 Au 8.482442 5.679144 5.807192 11 Au 12.311723 11.902704 7.137867 12 Au 14.242862 10.731023 8.756750 13 Au 11.572909 13.980118 5.472664 14 Au 14.544643 10.863991 5.960344 15 Au 7.218484 11.073000 7.034399 16 S 3.799454 7.847157 9.145813 17 S 16.633021 9.934099 5.156157 18 Au 12.733316 8.992128 7.131110 19 Au 10.620836 11.494229 9.439973 20 S 11.657443 12.445989 11.417207 21 Au 11.645892 10.349324 4.764709 22 S 12.849367 10.971753 2.741102 23 Au 12.855515 6.421045 8.295875 24 S 11.286907 15.388380 3.547560 25 S 11.219060 16.421658 9.367885 26 Au 10.468324 7.064259 7.094558 27 S 14.879943 5.652265 9.368918 28 Au 12.673826 6.696084 5.471974 29 S 14.109864 6.314808 3.584276 30 S 15.737305 10.108468 10.528661 31 Au 8.445332 5.952928 8.615867 32 S 7.135578 4.746883 10.238387 33 S 6.682505 4.350133 4.897150 34 S 6.826349 15.761110 4.931913 35 Au 10.920135 8.679168 9.450749 36 S 11.186304 7.300342 11.434420 37 Au 9.540648 8.454650 4.708278 38 S 9.561093 7.117408 2.678235 39 Au 7.201465 13.362451 8.615922 40 Au 5.799703 9.389664 5.368329 41 S 4.737104 8.366619 3.469886 42 S 6.908249 14.913259 10.427359 43 Au 5.485862 6.313455 9.674885 44 Au 5.727116 6.369439 4.192760 45 Au 9.066492 15.653905 9.888069 46 Au 9.052351 15.556185 4.233042 47 Au 15.293323 7.892861 9.918396 48 Au 15.354955 8.136809 4.369120 49 Au 10.506868 5.227327 3.714545 50 S 11.560187 3.344164 4.660302 51 Au 11.008810 3.497230 6.936822 52 Au 10.928708 5.281124 10.246427 53 S 10.609010 3.175865 9.227339 54 Au 13.961993 12.761417 3.785262 55 S 15.045370 14.647255 4.691458 56 Au 15.160826 14.149799 6.983562 57 Au 13.569202 13.242885 10.285012 58 S 15.578807 13.987433 9.290668 59 Au 5.666396 12.012594 3.685117 60 S 3.493877 12.022732 4.605281 61 Au 3.820164 12.371938 6.906151 62 Au 5.335821 11.493710 10.213737 63 S 3.686545 12.848471 9.203349 64 Au 9.997849 10.003919 7.078797 65 C 2.970570 8.246984 3.968511 66 C 7.186642 3.511127 3.342060 67 C 3.247929 8.462457 10.787391 68 C 6.688311 3.217463 9.319683 69 C 2.065584 12.125186 9.676692 70 C 2.689389 13.577513 4.046413 71 C 7.693462 10.358296 1.679404 72 C 7.911957 11.499869 12.300373 73 C 5.760402 16.166214 9.719523 74 C 12.055179 16.521049 11.002706 75 C 12.067454 16.981534 4.033438 76 C 5.853697 15.777121 3.372712 77 C 11.569390 11.821915 1.731278 78 C 16.792368 14.587799 4.130873 79 C 15.770857 15.746748 9.786874 80 C 12.265003 10.980240 12.345611 81 C 17.388322 10.498313 9.813735 82 C 14.527391 4.873674 10.996932 83 C 15.074883 4.815391 4.041211 84 C 17.201002 10.790310 3.632595 85 C 10.953782 7.801065 1.696909 86 C 10.632705 1.863927 4.090780 87 C 12.038059 2.142666 9.736410 88 C 9.589010 7.497187 12.316759 89 H 2.482607 7.513394 3.314410 90 H 2.527820 9.240786 3.826600 91 H 2.873347 7.942349 5.016352 92 H 6.288969 3.335135 2.736402 93 H 7.636881 2.549797 3.616912 94 H 7.910509 4.114065 2.781773 95 H 4.093353 8.785597 11.403636 96 H 2.706446 7.647291 11.284611 97 H 2.569874 9.307824 10.622510 98 H 7.568156 2.561921 9.340953 99 H 6.413872 3.436416 8.281626 100 H 5.848416 2.740451 9.841391 101 H 1.980962 12.175666 10.769466 102 H 1.980477 11.089468 9.332782 103 H 1.280706 12.735869 9.212868 104 H 1.675406 13.595199 4.465221 105 H 2.644031 13.558369 2.950869 106 H 3.249773 14.452167 4.388233 107 H 7.372504 9.507193 2.288201 108 H 8.696724 10.167041 1.280182 109 H 6.989987 10.519532 0.853156 110 H 8.233895 12.321883 11.653662 111 H 8.795033 11.003740 12.721908 112 H 7.277833 11.880717 13.110621 113 H 5.784993 17.051511 10.367847 114 H 4.758973 15.718936 9.722863 115 H 6.044693 16.435049 8.696100 116 H 11.575121 17.327590 11.571331 117 H 13.109094 16.769251 10.828222 118 H 11.982856 15.577323 11.552963 119 H 11.795493 17.261199 5.056999 120 H 11.730549 17.751990 3.328658 121 H 13.153647 16.844691 3.961266 122 H 4.793327 15.828532 3.647202 123 H 6.036955 14.877838 2.773899 124 H 6.128895 16.674383 2.805229 125 H 10.878234 11.054212 1.363739 126 H 12.067084 12.312971 0.885707 127 H 11.012890 12.556480 2.322258 128 H 16.797941 14.638553 3.035080 129 H 17.281918 13.669963 4.467717 130 H 17.304388 15.462762 4.549763 131 H 14.920346 16.346788 9.447212 132 H 16.697467 16.121671 9.333819 133 H 15.851237 15.781353 10.880723 134 H 11.389213 10.493602 12.792558 135 H 12.945092 11.328336 13.132249 136 H 12.780636 10.271515 11.689415 137 H 17.514427 11.586693 9.873963 138 H 17.455605 10.173800 8.769611 139 H 18.149328 9.992548 10.421316 140 H 14.245198 3.829261 10.817408 141 H 13.718204 5.388830 11.524745 142 H 15.448728 4.908240 11.592023 143 H 15.397318 4.852618 5.086912 144 H 15.946208 4.762022 3.376247 145 H 14.418597 3.951140 3.883024 146 H 17.832383 11.630882 3.945213 147 H 16.354471 11.159186 3.041636 148 H 17.800103 10.086218 3.041323 149 H 11.847006 7.953840 2.310217 150 H 10.621557 8.762342 1.287272 151 H 11.170220 7.105967 0.876101 152 H 9.585992 1.910366 4.403862 153 H 11.114009 0.982425 4.532568 154 H 10.701929 1.819394 2.996886 155 H 12.981295 2.576400 9.388765 156 H 11.901638 1.144772 9.300560 157 H 12.031157 2.075905 10.831688 158 H 9.577154 8.501422 12.757626 159 H 9.541691 6.741973 13.111849 160 H 8.736770 7.385083 11.638274 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.492E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.138800 Norm of Displacement of Cartesian Coordinates: 0.187468 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 69 -18979.0200502 -0.0000720 0.000489 0.032189 Step 69 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.719853E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.489470E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.321895E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626123Ha -20.4437130Ha 1.46E-02 31.0m 1 Ef -18978.619464Ha -20.4370536Ha 1.14E-02 31.0m 2 Ef -18978.627257Ha -20.4448473Ha 2.49E-03 31.1m 3 Ef -18978.626564Ha -20.4441543Ha 1.21E-03 31.1m 4 Ef -18978.626459Ha -20.4440485Ha 8.27E-04 31.1m 5 Ef -18978.626421Ha -20.4440107Ha 5.65E-04 31.1m 6 Ef -18978.626419Ha -20.4440092Ha 9.10E-05 31.1m 7 Ef -18978.626440Ha -20.4440299Ha 3.78E-05 31.2m 8 Ef -18978.626444Ha -20.4440338Ha 1.86E-05 31.2m 9 Ef -18978.626445Ha -20.4440352Ha 1.06E-05 31.2m 10 Ef -18978.626446Ha -20.4440363Ha 5.80E-06 31.2m 11 Ef -18978.626447Ha -20.4440373Ha 2.45E-06 31.2m 12 Ef -18978.626448Ha -20.4440379Ha 1.05E-06 31.3m 13 Ef -18978.626448Ha -20.4440380Ha 6.30E-07 31.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17051Ha -4.640eV Energy of Lowest Unoccupied Molecular Orbital: -0.11498Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.718394 18.574341 17.750197 -0.000231 -0.000126 -0.000363 df S 13.153424 19.336893 21.487237 0.000689 0.000851 0.000031 df Au 16.908463 21.209839 8.881165 0.000438 -0.000041 -0.000362 df S 14.724072 22.502182 5.048281 0.000155 -0.000597 0.001141 df Au 17.979505 24.350557 13.369701 -0.000083 0.000703 -0.000239 df Au 21.990342 27.025227 15.664521 -0.001124 -0.002304 -0.000108 df Au 13.296872 25.534175 10.977632 0.001039 -0.002871 -0.000533 df Au 14.603527 15.413967 13.279763 -0.000390 -0.000255 -0.000294 df Au 10.216653 17.686404 15.447642 0.000747 0.001737 0.000620 df Au 16.024079 10.731026 10.970839 0.001460 0.001427 -0.000601 df Au 23.266872 22.492588 13.489037 -0.000953 -0.001602 0.000191 df Au 26.916734 20.276041 16.546713 0.004054 0.001390 0.000221 df Au 21.865296 26.414762 10.342687 0.001037 0.002689 -0.000216 df Au 27.485557 20.529388 11.263573 -0.003023 0.000335 -0.000572 df Au 13.639997 20.923539 13.297190 0.002318 -0.001210 0.000258 df S 7.185938 14.826125 17.295914 0.001215 -0.001251 0.000110 df S 31.437613 18.773283 9.751233 -0.000261 -0.000410 0.000124 df Au 24.062327 16.994324 13.478076 0.000271 0.000273 -0.000247 df Au 20.070132 21.717660 17.839414 -0.000041 -0.000162 0.000063 df S 22.022213 23.518353 21.577413 0.000097 -0.000787 -0.000879 df Au 22.009665 19.552384 9.006384 -0.000256 -0.000396 0.000331 df S 24.280113 20.734763 5.182160 0.000286 0.000054 0.000427 df Au 24.290796 12.132723 15.675889 -0.001252 0.001918 0.000437 df S 21.326406 29.069288 6.700703 0.000170 0.000224 0.000152 df S 21.197124 31.028963 17.709842 -0.000251 -0.000076 0.000195 df Au 19.780815 13.343243 13.407439 -0.000447 0.001330 0.000101 df S 28.121035 10.686226 17.703622 -0.000326 -0.000013 0.000266 df Au 23.946543 12.655658 10.341058 0.001818 -0.002707 -0.000637 df S 26.661020 11.944690 6.775051 -0.000082 0.000217 0.000167 df S 29.751183 19.110203 19.890545 -0.000461 -0.000413 0.000005 df Au 15.954342 11.245203 16.281141 -0.000805 -0.002663 -0.000208 df S 13.485475 8.962901 19.347532 -0.000554 0.000159 -0.000248 df S 12.620880 8.219798 9.250387 -0.000335 0.000224 -0.000047 df S 12.901190 29.781012 9.319825 0.000735 0.000040 0.000032 df Au 20.638546 16.401210 17.858188 0.000327 0.000371 0.000341 df S 21.138793 13.798813 21.602529 -0.001054 -0.000064 -0.000230 df Au 18.020208 15.975656 8.901023 -0.000136 0.000687 -0.000451 df S 18.070666 13.450963 5.062993 0.001000 0.000876 0.001049 df Au 13.608838 25.249610 16.281933 -0.002718 0.002746 -0.000088 df Au 10.962822 17.740193 10.148724 -0.003003 0.000215 -0.000193 df S 8.954145 15.818477 6.553500 -0.000043 0.000193 -0.000150 df S 13.047542 28.185225 19.701145 0.000406 -0.000003 0.000143 df Au 10.363830 11.920680 18.294603 0.000137 0.000082 0.000165 df Au 10.823562 12.041652 7.921252 0.000003 -0.000084 0.000207 df Au 17.127895 29.581307 18.687283 0.000110 -0.000084 0.000121 df Au 17.103145 29.395929 7.989340 -0.000116 0.000011 -0.000110 df Au 28.904356 14.924000 18.734304 0.000104 0.000102 -0.000056 df Au 29.023213 15.377101 8.265331 -0.000025 0.000295 -0.000127 df Au 19.853753 9.877550 7.022946 -0.001214 -0.001665 -0.001571 df S 21.837513 6.314708 8.810000 0.000872 0.000979 0.001118 df Au 20.806753 6.604114 13.114964 -0.000308 0.000012 0.000019 df Au 20.653497 9.979302 19.363259 0.001647 -0.000575 0.000526 df S 20.055220 5.997085 17.445021 -0.000423 0.000324 -0.000344 df Au 26.385082 24.113027 7.156784 0.000629 -0.000229 -0.000442 df S 28.436707 27.673166 8.869851 -0.000485 0.000146 0.000250 df Au 28.646808 26.733833 13.201892 0.000007 -0.000081 -0.000106 df Au 25.635503 25.023815 19.437600 -0.000360 0.002249 0.000881 df S 29.433040 26.435070 17.562667 0.000167 -0.001045 -0.000353 df Au 10.714627 22.699955 6.963905 -0.000640 0.001949 -0.001579 df S 6.607293 22.720810 8.699899 0.000261 -0.001039 0.000744 df Au 7.221916 23.377732 13.049415 0.000051 -0.000010 0.000001 df Au 10.085357 21.716065 19.301098 -0.001397 -0.001404 0.000661 df S 6.965666 24.273930 17.392119 0.000490 0.000774 -0.000158 df Au 18.893274 18.900978 13.378533 0.000071 -0.000139 0.000910 df C 5.615253 15.592901 7.493174 0.000112 0.000004 -0.000059 df C 13.574874 6.641587 6.307324 -0.000204 0.000050 0.000298 df C 6.146526 15.991780 20.398675 0.000259 -0.000134 -0.000426 df C 12.640249 6.073614 17.608833 0.000207 0.000511 0.000220 df C 3.903335 22.902422 18.284731 0.000040 0.000100 -0.000087 df C 5.094975 25.663719 7.647358 0.000009 0.000113 -0.000099 df C 14.555610 19.579889 3.178695 0.000114 -0.000434 -0.000015 df C 14.950498 21.728245 23.243038 -0.000150 -0.000217 -0.000163 df C 10.881020 30.548580 18.351706 -0.000031 -0.000092 -0.000065 df C 22.774259 31.214273 20.801126 -0.000052 0.000069 0.000048 df C 22.808750 32.079565 7.608118 -0.000191 -0.000147 -0.000087 df C 11.053220 29.815939 6.380160 0.000263 0.000155 0.000015 df C 21.867957 22.352385 3.273770 -0.000048 0.000218 -0.000231 df C 31.740018 27.553942 7.814940 -0.000010 0.000035 0.000005 df C 29.786698 29.761696 18.493252 -0.000063 -0.000009 -0.000055 df C 23.170592 20.750457 23.334022 0.000077 -0.000611 0.000335 df C 32.866485 19.844028 18.527655 -0.000043 -0.000001 0.000159 df C 27.453581 9.224306 20.784839 -0.000108 0.000167 -0.000203 df C 28.470104 9.096414 7.618615 0.000221 -0.000587 0.000097 df C 32.509568 20.387271 6.868479 -0.000130 -0.000201 0.000252 df C 20.703126 14.746167 3.215791 -0.000007 -0.000263 0.000280 df C 20.076369 3.521708 7.739143 -0.000150 -0.000383 0.000116 df C 22.763386 4.052099 18.407098 -0.000380 0.000079 -0.000057 df C 18.118383 14.168775 23.268494 0.000531 0.000175 -0.000428 df H 4.693340 14.208505 6.254835 0.000016 0.000035 0.000027 df H 4.779899 17.471678 7.226378 0.000018 0.000021 -0.000009 df H 5.429539 15.014956 9.472427 -0.000012 -0.000026 0.000001 df H 11.879232 6.312145 5.161097 0.000124 -0.000025 0.000050 df H 14.424992 4.823168 6.822003 -0.000067 0.000020 -0.000106 df H 14.944781 7.783219 5.253696 0.000083 0.000046 0.000005 df H 7.746294 16.593701 21.564738 -0.000014 0.000021 0.000091 df H 5.115123 14.455061 21.335404 -0.000086 0.000016 0.000017 df H 4.872737 17.595309 20.087837 -0.000022 0.000022 0.000123 df H 14.304387 4.836742 17.643448 -0.000020 -0.000024 -0.000033 df H 12.115875 6.490123 15.649318 -0.000076 -0.000069 -0.000058 df H 11.056219 5.168927 18.596958 -0.000058 -0.000073 -0.000023 df H 3.741924 23.000758 20.349523 0.000070 0.000098 0.000031 df H 3.746931 20.943962 17.637431 -0.000040 -0.000013 0.000026 df H 2.419507 24.053693 17.406009 0.000059 0.000037 0.000096 df H 3.176545 25.698970 8.433495 -0.000078 -0.000086 -0.000031 df H 5.014213 25.633894 5.576804 0.000013 -0.000067 0.000066 df H 6.156173 27.312119 8.300612 -0.000008 -0.000171 -0.000010 df H 13.943070 17.971577 4.325930 0.000007 -0.000029 -0.000041 df H 16.454264 19.217966 2.431985 -0.000048 0.000019 0.000111 df H 13.233046 19.884076 1.611204 -0.000034 -0.000022 -0.000043 df H 15.557918 23.281030 22.019509 -0.000004 -0.000060 0.000060 df H 16.619821 20.795025 24.043394 0.000074 0.000069 -0.000046 df H 13.747283 22.449607 24.769377 0.000006 0.000045 -0.000075 df H 10.924891 32.225702 19.571376 -0.000001 0.000079 0.000053 df H 8.988658 29.703235 18.356528 0.000035 -0.000005 -0.000033 df H 11.421933 31.050933 16.417218 -0.000031 0.000012 -0.000061 df H 21.868118 32.739214 21.874878 -0.000036 -0.000017 -0.000094 df H 24.767090 31.679295 20.472799 0.000076 -0.000080 0.000004 df H 22.636557 29.429804 21.839137 0.000060 0.000015 0.000046 df H 22.297362 32.615001 9.541097 0.000024 0.000018 0.000002 df H 22.175122 33.532503 6.271490 -0.000011 -0.000014 0.000011 df H 24.860624 31.815074 7.471633 0.000059 -0.000007 -0.000044 df H 9.052248 29.940329 6.904685 0.000074 -0.000010 -0.000042 df H 11.376003 28.106076 5.257254 -0.000140 -0.000027 0.000012 df H 11.586508 31.500997 5.297816 -0.000135 -0.000099 0.000160 df H 20.567624 20.906643 2.557548 -0.000284 0.000048 0.000028 df H 22.818354 23.296052 1.691029 0.000006 -0.000016 0.000125 df H 20.810356 23.732333 4.394901 -0.000075 -0.000051 -0.000036 df H 31.753271 27.648804 5.744202 -0.000025 0.000039 -0.000083 df H 32.660813 25.818336 8.454503 -0.000017 0.000042 -0.000073 df H 32.708757 29.206420 8.607034 -0.000080 0.000033 -0.000036 df H 28.177796 30.890931 17.847287 0.000039 -0.000102 0.000102 df H 31.536568 30.473043 17.636746 0.000054 -0.000031 -0.000039 df H 29.938014 29.832500 20.560186 0.000223 -0.000132 0.000018 df H 21.516002 19.838090 24.187983 -0.000064 0.000108 -0.000120 df H 24.460461 21.409207 24.816326 0.000068 -0.000002 -0.000032 df H 24.137318 19.404813 22.094835 0.000082 -0.000029 -0.000063 df H 33.108211 21.900290 18.641882 -0.000018 -0.000007 -0.000014 df H 32.984627 19.232277 16.553559 -0.000038 0.000065 0.000010 df H 34.307988 18.884992 19.668776 -0.000017 -0.000053 -0.000046 df H 26.930578 7.246889 20.450660 0.000084 -0.000086 0.000054 df H 25.916871 10.194577 21.773385 -0.000005 -0.000012 -0.000042 df H 29.191274 9.300299 21.913927 0.000072 -0.000023 0.000095 df H 29.080375 9.150918 9.594887 -0.000021 0.000044 -0.000085 df H 30.115248 8.995343 6.360392 -0.000090 0.000073 0.000032 df H 27.220430 7.472480 7.310663 -0.000002 0.000090 -0.000038 df H 33.711508 21.970476 7.455672 0.000019 0.000012 -0.000072 df H 30.908982 21.092119 5.757678 -0.000010 0.000110 -0.000047 df H 33.631182 19.052489 5.745495 0.000001 -0.000066 -0.000129 df H 22.395540 15.020479 4.371658 -0.000106 0.000011 -0.000092 df H 20.081100 16.571348 2.457179 0.000095 0.000077 0.000193 df H 21.103337 13.443368 1.653374 -0.000144 0.000142 -0.000125 df H 18.100510 3.612598 8.337461 0.000110 0.000053 -0.000032 df H 20.987387 1.853877 8.567608 0.000080 0.000177 -0.000103 df H 20.198021 3.439363 5.671178 0.000099 -0.000028 -0.000078 df H 24.541331 4.869950 17.735816 0.000004 -0.000073 -0.000059 df H 22.502470 2.162210 17.594399 -0.000091 0.000011 0.000068 df H 22.759841 3.937374 20.477245 0.000053 0.000133 0.000008 df H 18.096043 16.064534 24.105817 -0.000065 -0.000021 0.000028 df H 18.026075 12.737378 24.766903 -0.000082 -0.000051 0.000114 df H 16.509664 13.960228 21.983623 -0.000015 -0.000009 -0.000017 df binding energy -20.8377212Ha -567.02349eV -13076.129kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7351867Ha Electrostatic = -0.3604831Ha Exchange-correlation = 7.3457095Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936832Ha ===================== Total DFT-D energy = -18979.0201313Ha Total Energy Binding E Time Iter Ef -18979.020131Ha -20.8377212Ha 31.4m 15 Df binding energy extrapolated to T=0K -20.8377212 Ha -567.02349 eV Evaluating last optimization step: Predicted energy change = -0.492E-04 Ha Actual energy change = -0.810E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.317816 9.829118 9.393000 2 S 6.960492 10.232643 11.370556 3 Au 8.947573 11.223764 4.699710 4 S 7.791643 11.907642 2.671435 5 Au 9.514344 12.885760 7.074941 6 Au 11.636788 14.301134 8.289307 7 Au 7.036402 13.512104 5.809113 8 Au 7.727854 8.156720 7.027348 9 Au 5.406420 9.359242 8.174540 10 Au 8.479577 5.678614 5.805518 11 Au 12.312298 11.902565 7.138091 12 Au 14.243722 10.729619 8.756143 13 Au 11.570616 13.978090 5.473114 14 Au 14.544730 10.863684 5.960426 15 Au 7.217975 11.072260 7.036570 16 S 3.802635 7.845648 9.152603 17 S 16.636069 9.934394 5.160130 18 Au 12.733235 8.993009 7.132291 19 Au 10.620656 11.492491 9.440212 20 S 11.653653 12.445376 11.418275 21 Au 11.647013 10.346676 4.765973 22 S 12.848482 10.972364 2.742281 23 Au 12.854136 6.420360 8.295323 24 S 11.285448 15.382805 3.545859 25 S 11.217035 16.419820 9.371645 26 Au 10.467557 7.060940 7.094911 27 S 14.881011 5.654907 9.368353 28 Au 12.671965 6.697086 5.472252 29 S 14.108404 6.320858 3.585203 30 S 15.743648 10.112684 10.525623 31 Au 8.442674 5.950705 8.615609 32 S 7.136206 4.742963 10.238273 33 S 6.678682 4.349730 4.895094 34 S 6.827016 15.759433 4.931839 35 Au 10.921448 8.679147 9.450146 36 S 11.186167 7.302018 11.431566 37 Au 9.535883 8.453953 4.710218 38 S 9.562585 7.117943 2.679220 39 Au 7.201487 13.361518 8.616028 40 Au 5.801275 9.387706 5.370473 41 S 4.738329 8.370778 3.467963 42 S 6.904462 14.914979 10.425397 43 Au 5.484303 6.308152 9.681087 44 Au 5.727583 6.372168 4.191746 45 Au 9.063692 15.653754 9.888884 46 Au 9.050595 15.555656 4.227777 47 Au 15.295527 7.897441 9.913767 48 Au 15.358423 8.137212 4.373825 49 Au 10.506154 5.226974 3.716383 50 S 11.555914 3.341600 4.662051 51 Au 11.010460 3.494747 6.940140 52 Au 10.929360 5.280819 10.246595 53 S 10.612766 3.173520 9.231507 54 Au 13.962384 12.760064 3.787207 55 S 15.048057 14.644009 4.693723 56 Au 15.159238 14.146935 6.986141 57 Au 13.565724 13.242033 10.285935 58 S 15.575294 13.988836 9.293763 59 Au 5.669936 12.012299 3.685140 60 S 3.496429 12.023335 4.603788 61 Au 3.821673 12.370963 6.905453 62 Au 5.336941 11.491647 10.213701 63 S 3.686072 12.845211 9.203513 64 Au 9.997890 10.001967 7.079615 65 C 2.971464 8.251408 3.965217 66 C 7.183514 3.514576 3.337692 67 C 3.252602 8.462486 10.794514 68 C 6.688932 3.214018 9.318193 69 C 2.065556 12.119440 9.675863 70 C 2.696145 13.580655 4.046808 71 C 7.702497 10.361231 1.682093 72 C 7.911463 11.498092 12.299686 73 C 5.757988 16.165613 9.711305 74 C 12.051619 16.517882 11.007482 75 C 12.069870 16.975775 4.026043 76 C 5.849112 15.777915 3.376235 77 C 11.572024 11.828373 1.732405 78 C 16.796094 14.580918 4.135488 79 C 15.762442 15.749211 9.786207 80 C 12.261349 10.980669 12.347833 81 C 17.392195 10.501008 9.804413 82 C 14.527809 4.881292 10.998863 83 C 15.065730 4.813615 4.031597 84 C 17.203322 10.788479 3.634643 85 C 10.955622 7.803336 1.701723 86 C 10.623957 1.863608 4.095378 87 C 12.045865 2.144279 9.740617 88 C 9.587835 7.497793 12.313157 89 H 2.483609 7.518817 3.309916 90 H 2.529413 9.245614 3.824035 91 H 2.873188 7.945572 5.012592 92 H 6.286219 3.340243 2.731135 93 H 7.633377 2.552311 3.610049 94 H 7.908437 4.118702 2.780136 95 H 4.099162 8.781008 11.411568 96 H 2.706806 7.649289 11.290210 97 H 2.578541 9.311037 10.630026 98 H 7.569555 2.559493 9.336511 99 H 6.411445 3.434425 8.281262 100 H 5.850699 2.735279 9.841087 101 H 1.980141 12.171477 10.768504 102 H 1.982791 11.083068 9.333326 103 H 1.280348 12.728666 9.210863 104 H 1.680955 13.599309 4.462813 105 H 2.653407 13.564873 2.951118 106 H 3.257706 14.452951 4.392495 107 H 7.378355 9.510149 2.289183 108 H 8.707221 10.169710 1.286951 109 H 7.002626 10.522200 0.852612 110 H 8.232896 12.319791 11.652222 111 H 8.794831 11.004254 12.723216 112 H 7.274749 11.879820 13.107390 113 H 5.781204 17.053107 10.356726 114 H 4.756593 15.718275 9.713856 115 H 6.044227 16.431446 8.687618 116 H 11.572109 17.324846 11.575687 117 H 13.106179 16.763961 10.833739 118 H 11.978750 15.573582 11.556774 119 H 11.799256 17.259115 5.048931 120 H 11.734569 17.744637 3.318730 121 H 13.155676 16.835812 3.953818 122 H 4.790243 15.843740 3.653802 123 H 6.019922 14.873095 2.782019 124 H 6.131316 16.669610 2.803484 125 H 10.883918 11.063319 1.353396 126 H 12.074953 12.327740 0.894854 127 H 11.012366 12.558610 2.325681 128 H 16.803108 14.631117 3.039701 129 H 17.283358 13.662475 4.473931 130 H 17.308729 15.455372 4.554646 131 H 14.911047 16.346777 9.444378 132 H 16.688433 16.125640 9.332964 133 H 15.842515 15.786679 10.879982 134 H 11.385778 10.497865 12.799729 135 H 12.943918 11.329265 13.132234 136 H 12.772919 10.268585 11.692083 137 H 17.520111 11.589134 9.864859 138 H 17.454713 10.177283 8.759766 139 H 18.155006 9.993507 10.408268 140 H 14.251048 3.834888 10.822023 141 H 13.714617 5.394738 11.521979 142 H 15.447357 4.921506 11.596351 143 H 15.388672 4.842457 5.077395 144 H 15.936303 4.760131 3.365775 145 H 14.404431 3.954266 3.868636 146 H 17.839362 11.626275 3.945372 147 H 16.356329 11.161469 3.046832 148 H 17.796855 10.082143 3.040385 149 H 11.851210 7.948495 2.313382 150 H 10.626461 8.769180 1.300283 151 H 11.167405 7.113924 0.874928 152 H 9.578377 1.911704 4.411994 153 H 11.106047 0.981030 4.533783 154 H 10.688332 1.820032 3.001058 155 H 12.986713 2.577067 9.385390 156 H 11.907794 1.144192 9.310555 157 H 12.043989 2.083568 10.836092 158 H 9.576014 8.500985 12.756249 159 H 9.538988 6.740330 13.106081 160 H 8.736538 7.387434 11.633232 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.475E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.152089 Norm of Displacement of Cartesian Coordinates: 0.199984 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 70 -18979.0201313 -0.0000810 0.000512 0.032777 Step 70 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.810471E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.511839E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.327766E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626045Ha -20.4436350Ha 1.46E-02 31.5m 1 Ef -18978.619394Ha -20.4369841Ha 1.14E-02 31.5m 2 Ef -18978.627195Ha -20.4447851Ha 2.49E-03 31.5m 3 Ef -18978.626501Ha -20.4440906Ha 1.21E-03 31.5m 4 Ef -18978.626395Ha -20.4439848Ha 8.28E-04 31.5m 5 Ef -18978.626357Ha -20.4439465Ha 5.63E-04 31.6m 6 Ef -18978.626355Ha -20.4439449Ha 9.10E-05 31.6m 7 Ef -18978.626376Ha -20.4439655Ha 3.80E-05 31.6m 8 Ef -18978.626380Ha -20.4439696Ha 1.89E-05 31.6m 9 Ef -18978.626381Ha -20.4439711Ha 1.07E-05 31.6m 10 Ef -18978.626382Ha -20.4439720Ha 6.38E-06 31.6m 11 Ef -18978.626383Ha -20.4439729Ha 2.57E-06 31.7m 12 Ef -18978.626383Ha -20.4439734Ha 1.14E-06 31.7m 13 Ef -18978.626384Ha -20.4439736Ha 6.77E-07 31.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17043Ha -4.638eV Energy of Lowest Unoccupied Molecular Orbital: -0.11498Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.719717 18.566255 17.751687 -0.000279 -0.000311 -0.000224 df S 13.159877 19.334346 21.485889 0.000830 0.000552 -0.000326 df Au 16.911731 21.208745 8.884892 0.000530 -0.000020 -0.000400 df S 14.735546 22.510257 5.052301 0.000240 -0.000682 0.001140 df Au 17.978446 24.347774 13.369777 -0.000088 0.000739 -0.000367 df Au 21.984375 27.023163 15.667023 -0.001182 -0.002308 -0.000072 df Au 13.298675 25.531159 10.977612 0.001092 -0.002946 -0.000575 df Au 14.602036 15.411017 13.286189 -0.000462 -0.000172 -0.000219 df Au 10.217457 17.683173 15.451826 0.000834 0.001797 0.000554 df Au 16.018305 10.730407 10.968665 0.001511 0.001377 -0.000752 df Au 23.268205 22.492675 13.489072 -0.000844 -0.001597 0.000109 df Au 26.919074 20.273247 16.544360 0.003979 0.001256 -0.000043 df Au 21.861033 26.410881 10.342773 0.000970 0.002637 -0.000253 df Au 27.486288 20.528808 11.263968 -0.003146 0.000431 -0.000453 df Au 13.638798 20.922536 13.301755 0.002239 -0.001107 0.000324 df S 7.192683 14.823572 17.311608 0.001330 -0.001250 -0.000075 df S 31.445146 18.773901 9.761417 -0.000301 -0.000523 0.000131 df Au 24.061745 16.996343 13.480179 0.000287 0.000434 -0.000186 df Au 20.069406 21.715634 17.839677 -0.000015 -0.000154 0.000110 df S 22.012708 23.520644 21.579870 0.000064 -0.000936 -0.000705 df Au 22.010104 19.547459 9.007884 -0.000117 -0.000347 0.000388 df S 24.273126 20.739296 5.182699 0.000162 0.000140 0.000441 df Au 24.287882 12.131882 15.674206 -0.001531 0.001973 0.000296 df S 21.323730 29.058170 6.696330 0.000088 0.000072 0.000251 df S 21.192708 31.025177 17.716933 -0.000250 -0.000144 0.000201 df Au 19.779205 13.336728 13.408841 -0.000156 0.001271 0.000182 df S 28.123500 10.692036 17.701078 -0.000193 -0.000247 0.000160 df Au 23.942787 12.658104 10.342036 0.001812 -0.002704 -0.000578 df S 26.658974 11.957195 6.777393 0.000033 0.000196 0.000320 df S 29.766133 19.118829 19.882254 -0.000414 -0.000288 0.000131 df Au 15.950253 11.241425 16.282939 -0.000907 -0.002626 -0.000047 df S 13.490961 8.955084 19.352121 -0.000387 0.000420 -0.000287 df S 12.613517 8.219735 9.247001 -0.000442 0.000165 0.000171 df S 12.901958 29.777959 9.318650 0.000869 -0.000049 -0.000016 df Au 20.638938 16.400101 17.856212 0.000296 0.000318 0.000454 df S 21.132567 13.798853 21.596170 -0.000862 0.000189 -0.000665 df Au 18.010162 15.973384 8.904751 -0.000385 0.000707 -0.000405 df S 18.067477 13.450285 5.064293 0.001146 0.000872 0.000894 df Au 13.608859 25.248080 16.282541 -0.002724 0.002629 -0.000181 df Au 10.965670 17.736137 10.153617 -0.002878 0.000165 -0.000021 df S 8.955157 15.825187 6.551822 -0.000124 0.000254 -0.000277 df S 13.039174 28.188268 19.697838 0.000406 0.000056 0.000149 df Au 10.362659 11.910168 18.310696 -0.000004 0.000010 0.000294 df Au 10.823067 12.046388 7.920178 0.000079 -0.000112 0.000193 df Au 17.121668 29.580502 18.688860 0.000124 -0.000099 0.000124 df Au 17.100371 29.394735 7.980245 -0.000195 0.000115 -0.000214 df Au 28.911164 14.932525 18.725544 0.000156 0.000189 -0.000087 df Au 29.031890 15.376931 8.277147 0.000045 0.000195 -0.000047 df Au 19.848838 9.876441 7.024959 -0.001283 -0.001663 -0.001582 df S 21.830069 6.310219 8.808947 0.000838 0.000809 0.000922 df Au 20.812333 6.593895 13.118369 -0.000293 0.000017 -0.000076 df Au 20.653236 9.976183 19.359757 0.001617 -0.000591 0.000500 df S 20.064187 5.987936 17.450820 -0.000752 0.000469 -0.000296 df Au 26.384190 24.110444 7.161891 0.000516 -0.000280 -0.000406 df S 28.443526 27.665183 8.876382 -0.000518 0.000118 0.000237 df Au 28.645152 26.727905 13.209515 -0.000004 -0.000079 -0.000046 df Au 25.628105 25.023286 19.441133 -0.000349 0.002291 0.000850 df S 29.426443 26.437553 17.571419 0.000196 -0.000963 -0.000302 df Au 10.722356 22.700918 6.961323 -0.000621 0.001903 -0.001544 df S 6.613029 22.723207 8.693184 0.000209 -0.000989 0.000698 df Au 7.228993 23.376710 13.043338 0.000037 0.000041 -0.000035 df Au 10.091754 21.715131 19.299180 -0.001368 -0.001316 0.000640 df S 6.969722 24.268543 17.387286 0.000590 0.000781 -0.000191 df Au 18.893216 18.897242 13.379909 0.000085 -0.000215 0.000961 df C 5.615888 15.599109 7.490929 0.000090 0.000034 -0.000025 df C 13.566924 6.647940 6.298617 -0.000172 0.000125 0.000018 df C 6.155272 15.995101 20.414416 0.000155 -0.000021 -0.000137 df C 12.646493 6.063559 17.613794 0.000224 0.000241 0.000074 df C 3.908162 22.889996 18.275211 -0.000108 -0.000020 -0.000068 df C 5.105944 25.669726 7.645107 0.000059 0.000007 0.000012 df C 14.570939 19.593021 3.176706 0.000164 -0.000256 0.000201 df C 14.954803 21.729315 23.242140 -0.000016 -0.000184 0.000103 df C 10.876067 30.549467 18.339684 -0.000020 -0.000107 -0.000022 df C 22.766487 31.206871 20.810376 -0.000199 0.000254 0.000176 df C 22.814308 32.067325 7.596246 -0.000168 -0.000037 -0.000059 df C 11.046372 29.812379 6.383833 0.000299 -0.000051 0.000057 df C 21.865653 22.366673 3.277374 -0.000283 0.000022 -0.000201 df C 31.749113 27.538369 7.827609 0.000139 0.000011 -0.000079 df C 29.769335 29.766792 18.493494 -0.000132 -0.000217 -0.000060 df C 23.161286 20.758100 23.341345 0.000175 -0.000393 -0.000073 df C 32.875760 19.847528 18.503139 -0.000074 0.000035 0.000136 df C 27.455891 9.238066 20.786856 -0.000161 0.000288 0.000047 df C 28.454423 9.097385 7.605551 0.000098 -0.000454 -0.000061 df C 32.519134 20.385169 6.876662 -0.000030 -0.000150 0.000122 df C 20.699577 14.748162 3.220884 -0.000174 -0.000386 0.000431 df C 20.058928 3.524187 7.740863 0.000002 -0.000202 0.000341 df C 22.780059 4.051297 18.417242 0.000054 -0.000093 0.000218 df C 18.108392 14.163115 23.260811 0.000204 0.000176 -0.000204 df H 4.693947 14.216102 6.250941 0.000004 0.000018 0.000012 df H 4.780806 17.478231 7.226072 0.000017 0.000007 -0.000003 df H 5.429886 15.018945 9.469464 -0.000012 -0.000023 -0.000006 df H 11.870575 6.321628 5.152450 0.000073 -0.000038 0.000058 df H 14.416728 4.828118 6.809556 -0.000024 -0.000007 -0.000062 df H 14.937810 7.791262 5.248513 0.000094 -0.000006 0.000057 df H 7.757539 16.589310 21.580798 -0.000005 -0.000016 0.000049 df H 5.116047 14.462771 21.349394 -0.000094 0.000019 -0.000013 df H 4.889470 17.604224 20.101194 -0.000020 0.000012 0.000080 df H 14.313319 4.830332 17.643641 -0.000023 -0.000011 -0.000015 df H 12.115579 6.481533 15.656504 -0.000091 -0.000033 -0.000016 df H 11.066953 5.156230 18.606490 -0.000073 -0.000049 -0.000018 df H 3.742268 22.990527 20.339539 0.000063 0.000108 0.000021 df H 3.759155 20.930420 17.629853 0.000002 -0.000001 0.000047 df H 2.423690 24.037121 17.392249 0.000070 0.000083 0.000107 df H 3.185792 25.705170 8.427126 -0.000080 -0.000077 -0.000059 df H 5.028711 25.646097 5.574220 -0.000005 -0.000049 0.000028 df H 6.167385 27.315563 8.304521 -0.000001 -0.000137 -0.000008 df H 13.950342 17.983383 4.317811 -0.000039 -0.000007 -0.000064 df H 16.471637 19.229088 2.436201 -0.000045 0.000023 0.000052 df H 13.255493 19.901642 1.604020 -0.000018 -0.000055 -0.000083 df H 15.562767 23.280503 22.016475 -0.000019 0.000030 0.000026 df H 16.623292 20.798332 24.046637 0.000092 0.000085 -0.000080 df H 13.747328 22.453501 24.763664 -0.000023 0.000093 -0.000132 df H 10.918761 32.229410 19.555342 0.000008 0.000064 0.000014 df H 8.983215 29.705117 18.343007 0.000019 -0.000007 -0.000042 df H 11.420643 31.047575 16.405180 -0.000024 0.000021 -0.000041 df H 21.861772 32.732022 21.884672 0.000014 -0.000015 -0.000119 df H 24.760350 31.668398 20.483688 0.000083 -0.000172 -0.000002 df H 22.627203 29.420588 21.845193 0.000141 -0.000043 -0.000024 df H 22.305056 32.607513 9.528397 0.000044 -0.000024 0.000008 df H 22.184196 33.518758 6.256261 0.000012 -0.000014 -0.000018 df H 24.865300 31.796626 7.459934 0.000042 -0.000012 -0.000028 df H 9.047758 29.964360 6.911379 0.000015 0.000059 -0.000065 df H 11.348907 28.090064 5.274178 -0.000109 -0.000025 0.000034 df H 11.594354 31.484320 5.287976 -0.000185 0.000020 0.000202 df H 20.574824 20.923872 2.538493 -0.000200 -0.000020 0.000025 df H 22.822781 23.328829 1.709824 0.000058 0.000111 0.000128 df H 20.800416 23.735671 4.404560 0.000067 0.000104 -0.000039 df H 31.765886 27.632208 5.756989 -0.000068 0.000069 -0.000049 df H 32.664670 25.801433 8.470876 -0.000017 0.000041 -0.000044 df H 32.719213 29.189606 8.620675 -0.000076 0.000038 -0.000028 df H 28.159397 30.890958 17.840964 0.000061 -0.000059 0.000069 df H 31.518691 30.480804 17.637964 0.000042 -0.000005 -0.000045 df H 29.917252 29.844886 20.560387 0.000233 -0.000093 0.000006 df H 21.508454 19.851801 24.206246 -0.000040 0.000113 0.000044 df H 24.455194 21.419297 24.819208 -0.000033 0.000003 0.000072 df H 24.120795 19.404839 22.104948 -0.000007 -0.000032 -0.000043 df H 33.121929 21.903307 18.615867 -0.000006 -0.000017 -0.000012 df H 32.982900 19.235130 16.528599 -0.000016 0.000038 0.000002 df H 34.321499 18.886084 19.636904 -0.000013 -0.000077 -0.000061 df H 26.942284 7.257541 20.456383 0.000144 -0.000091 0.000013 df H 25.912288 10.204652 21.768006 -0.000028 -0.000075 -0.000106 df H 29.190827 9.324191 21.919085 0.000056 -0.000051 0.000049 df H 29.064215 9.138680 9.582454 -0.000047 0.000014 -0.000046 df H 30.099516 8.994644 6.347316 -0.000069 0.000072 0.000033 df H 27.197188 7.480779 7.290257 0.000001 0.000119 -0.000008 df H 33.729312 21.962292 7.463285 0.000018 0.000027 -0.000043 df H 30.918632 21.097918 5.770819 -0.000007 0.000105 -0.000029 df H 33.631412 19.046438 5.749387 -0.000040 -0.000051 -0.000125 df H 22.397131 15.008420 4.372854 -0.000051 0.000031 -0.000101 df H 20.082708 16.580680 2.475492 0.000109 0.000128 0.000172 df H 21.090881 13.453996 1.649042 -0.000142 0.000147 -0.000142 df H 18.085457 3.617851 8.347018 0.000050 0.000060 -0.000109 df H 20.970125 1.851827 8.559914 0.000110 0.000142 -0.000141 df H 20.169724 3.446927 5.672047 0.000044 -0.000013 -0.000092 df H 24.553781 4.868331 17.734139 -0.000050 -0.000120 -0.000157 df H 22.518004 2.156993 17.615498 -0.000133 0.000026 0.000078 df H 22.782044 3.948059 20.487675 0.000008 0.000112 -0.000027 df H 18.085677 16.056438 24.103348 -0.000041 -0.000010 0.000002 df H 18.014726 12.725951 24.753354 -0.000085 -0.000065 0.000053 df H 16.502014 13.958122 21.972543 0.000003 -0.000029 -0.000012 df binding energy -20.8377976Ha -567.02556eV -13076.177kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7642986Ha Electrostatic = -0.3315864Ha Exchange-correlation = 7.3459891Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938240Ha ===================== Total DFT-D energy = -18979.0202076Ha Total Energy Binding E Time Iter Ef -18979.020208Ha -20.8377976Ha 31.8m 15 Df binding energy extrapolated to T=0K -20.8377976 Ha -567.02556 eV Evaluating last optimization step: Predicted energy change = -0.475E-04 Ha Actual energy change = -0.764E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.318516 9.824839 9.393788 2 S 6.963907 10.231295 11.369843 3 Au 8.949303 11.223185 4.701682 4 S 7.797715 11.911915 2.673563 5 Au 9.513784 12.884287 7.074981 6 Au 11.633630 14.300042 8.290632 7 Au 7.037356 13.510507 5.809102 8 Au 7.727064 8.155159 7.030748 9 Au 5.406845 9.357532 8.176754 10 Au 8.476522 5.678287 5.804367 11 Au 12.313004 11.902611 7.138110 12 Au 14.244961 10.728140 8.754898 13 Au 11.568360 13.976036 5.473160 14 Au 14.545117 10.863377 5.960635 15 Au 7.217341 11.071729 7.038986 16 S 3.806204 7.844297 9.160909 17 S 16.640055 9.934721 5.165519 18 Au 12.732927 8.994077 7.133403 19 Au 10.620272 11.491419 9.440351 20 S 11.648624 12.446589 11.419575 21 Au 11.647245 10.344070 4.766767 22 S 12.844785 10.974763 2.742566 23 Au 12.852594 6.419916 8.294433 24 S 11.284032 15.376921 3.543545 25 S 11.214698 16.417817 9.375397 26 Au 10.466704 7.057492 7.095653 27 S 14.882315 5.657982 9.367007 28 Au 12.669977 6.698380 5.472770 29 S 14.107321 6.327475 3.586442 30 S 15.751559 10.117249 10.521236 31 Au 8.440510 5.948706 8.616560 32 S 7.139109 4.738826 10.240701 33 S 6.674786 4.349696 4.893302 34 S 6.827422 15.757817 4.931217 35 Au 10.921655 8.678560 9.449101 36 S 11.182873 7.302039 11.428201 37 Au 9.530567 8.452751 4.712191 38 S 9.560897 7.117584 2.679908 39 Au 7.201498 13.360709 8.616350 40 Au 5.802783 9.385559 5.373063 41 S 4.738865 8.374328 3.467075 42 S 6.900034 14.916589 10.423647 43 Au 5.483683 6.302589 9.689603 44 Au 5.727320 6.374674 4.191178 45 Au 9.060397 15.653327 9.889719 46 Au 9.049127 15.555024 4.222964 47 Au 15.299129 7.901952 9.909131 48 Au 15.363015 8.137122 4.380078 49 Au 10.503553 5.226388 3.717448 50 S 11.551975 3.339224 4.661494 51 Au 11.013412 3.489339 6.941942 52 Au 10.929222 5.279169 10.244742 53 S 10.617511 3.168679 9.234576 54 Au 13.961912 12.758698 3.789910 55 S 15.051666 14.639784 4.697179 56 Au 15.158362 14.143798 6.990174 57 Au 13.561809 13.241753 10.287805 58 S 15.571803 13.990151 9.298394 59 Au 5.674027 12.012808 3.683774 60 S 3.499464 12.024603 4.600235 61 Au 3.825419 12.370422 6.902237 62 Au 5.340326 11.491152 10.212686 63 S 3.688218 12.842360 9.200956 64 Au 9.997859 9.999990 7.080343 65 C 2.971800 8.254693 3.964029 66 C 7.179307 3.517938 3.333085 67 C 3.257230 8.464243 10.802844 68 C 6.692236 3.208697 9.320818 69 C 2.068110 12.112864 9.670825 70 C 2.701949 13.583834 4.045617 71 C 7.710609 10.368180 1.681040 72 C 7.913741 11.498659 12.299211 73 C 5.755367 16.166082 9.704943 74 C 12.047506 16.513965 11.012377 75 C 12.072812 16.969298 4.019760 76 C 5.845488 15.776031 3.378179 77 C 11.570805 11.835934 1.734312 78 C 16.800907 14.572677 4.142192 79 C 15.753254 15.751908 9.786335 80 C 12.256425 10.984714 12.351708 81 C 17.397103 10.502860 9.791440 82 C 14.529032 4.888574 10.999930 83 C 15.057432 4.814129 4.024684 84 C 17.208384 10.787367 3.638973 85 C 10.953744 7.804391 1.704419 86 C 10.614727 1.864919 4.096288 87 C 12.054688 2.143854 9.745985 88 C 9.582548 7.494797 12.309091 89 H 2.483930 7.522837 3.307855 90 H 2.529894 9.249082 3.823873 91 H 2.873372 7.947684 5.011025 92 H 6.281638 3.345262 2.726559 93 H 7.629004 2.554930 3.603462 94 H 7.904749 4.122958 2.777394 95 H 4.105113 8.778685 11.420067 96 H 2.707296 7.653369 11.297613 97 H 2.587396 9.315754 10.637094 98 H 7.574282 2.556102 9.336613 99 H 6.411288 3.429879 8.285065 100 H 5.856379 2.728559 9.846131 101 H 1.980323 12.166063 10.763221 102 H 1.989259 11.075901 9.329316 103 H 1.282561 12.719897 9.203582 104 H 1.685849 13.602590 4.459443 105 H 2.661080 13.571330 2.949750 106 H 3.263639 14.454773 4.394563 107 H 7.382203 9.516397 2.284887 108 H 8.716415 10.175595 1.289182 109 H 7.014505 10.531495 0.848811 110 H 8.235462 12.319512 11.650617 111 H 8.796668 11.006003 12.724932 112 H 7.274773 11.881881 13.104367 113 H 5.777959 17.055069 10.348241 114 H 4.753713 15.719271 9.706701 115 H 6.043544 16.429669 8.681247 116 H 11.568752 17.321040 11.580870 117 H 13.102613 16.758195 10.839501 118 H 11.973800 15.568705 11.559978 119 H 11.803327 17.255153 5.042210 120 H 11.739371 17.737363 3.310671 121 H 13.158150 16.826050 3.947627 122 H 4.787867 15.856456 3.657344 123 H 6.005583 14.864622 2.790975 124 H 6.135468 16.660785 2.798276 125 H 10.887728 11.072436 1.343313 126 H 12.077295 12.345084 0.904800 127 H 11.007106 12.560376 2.330793 128 H 16.809783 14.622335 3.046467 129 H 17.285399 13.653530 4.482594 130 H 17.314262 15.446474 4.561865 131 H 14.901311 16.346791 9.441032 132 H 16.678973 16.129747 9.333609 133 H 15.831528 15.793234 10.880088 134 H 11.381784 10.505121 12.809394 135 H 12.941132 11.334604 13.133759 136 H 12.764175 10.268598 11.697435 137 H 17.527370 11.590731 9.851092 138 H 17.453799 10.178792 8.746558 139 H 18.162155 9.994085 10.391402 140 H 14.257243 3.840525 10.825052 141 H 13.712193 5.400069 11.519133 142 H 15.447120 4.934149 11.599080 143 H 15.380120 4.835981 5.070816 144 H 15.927978 4.759760 3.358855 145 H 14.392132 3.958658 3.857838 146 H 17.848783 11.621944 3.949400 147 H 16.361436 11.164537 3.053786 148 H 17.796977 10.078941 3.042445 149 H 11.852051 7.942114 2.314015 150 H 10.627311 8.774118 1.309974 151 H 11.160814 7.119548 0.872635 152 H 9.570412 1.914484 4.417052 153 H 11.096912 0.979944 4.529711 154 H 10.673358 1.824035 3.001518 155 H 12.993301 2.576210 9.384502 156 H 11.916015 1.141431 9.321720 157 H 12.055739 2.089223 10.841611 158 H 9.570528 8.496701 12.754942 159 H 9.532982 6.734284 13.098911 160 H 8.732490 7.386320 11.627369 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.432E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.162109 Norm of Displacement of Cartesian Coordinates: 0.208979 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 71 -18979.0202076 -0.0000764 0.000438 0.033981 Step 71 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.763634E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.437819E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.339807E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626003Ha -20.4435931Ha 1.46E-02 31.9m 1 Ef -18978.619352Ha -20.4369417Ha 1.14E-02 31.9m 2 Ef -18978.627162Ha -20.4447515Ha 2.49E-03 31.9m 3 Ef -18978.626464Ha -20.4440544Ha 1.21E-03 31.9m 4 Ef -18978.626359Ha -20.4439487Ha 8.30E-04 32.0m 5 Ef -18978.626320Ha -20.4439098Ha 5.62E-04 32.0m 6 Ef -18978.626318Ha -20.4439080Ha 9.11E-05 32.0m 7 Ef -18978.626339Ha -20.4439285Ha 3.82E-05 32.0m 8 Ef -18978.626343Ha -20.4439329Ha 1.91E-05 32.0m 9 Ef -18978.626344Ha -20.4439344Ha 1.08E-05 32.1m 10 Ef -18978.626345Ha -20.4439352Ha 6.41E-06 32.1m 11 Ef -18978.626346Ha -20.4439360Ha 2.59E-06 32.1m 12 Ef -18978.626346Ha -20.4439364Ha 1.19E-06 32.1m 13 Ef -18978.626347Ha -20.4439366Ha 7.05E-07 32.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17035Ha -4.635eV Energy of Lowest Unoccupied Molecular Orbital: -0.11497Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.721511 18.560189 17.753508 -0.000260 -0.000476 -0.000137 df S 13.167214 19.337471 21.485786 0.000935 0.000329 -0.000645 df Au 16.914566 21.208086 8.888525 0.000670 0.000046 -0.000368 df S 14.745791 22.518904 5.055254 0.000258 -0.000853 0.001069 df Au 17.977526 24.345476 13.370133 -0.000080 0.000777 -0.000481 df Au 21.978669 27.021374 15.669896 -0.001231 -0.002323 -0.000030 df Au 13.300718 25.529530 10.978022 0.001142 -0.002995 -0.000634 df Au 14.600744 15.408612 13.293355 -0.000509 -0.000098 -0.000149 df Au 10.218303 17.680606 15.456539 0.000917 0.001868 0.000494 df Au 16.012352 10.730458 10.967361 0.001561 0.001341 -0.000878 df Au 23.269841 22.493220 13.489606 -0.000750 -0.001552 0.000059 df Au 26.921529 20.270107 16.542813 0.003896 0.001119 -0.000288 df Au 21.857415 26.407789 10.343243 0.000902 0.002620 -0.000289 df Au 27.487543 20.528387 11.265013 -0.003236 0.000517 -0.000331 df Au 13.637483 20.922423 13.306674 0.002168 -0.001002 0.000416 df S 7.199493 14.821294 17.327948 0.001294 -0.001188 -0.000246 df S 31.453678 18.774903 9.773601 -0.000319 -0.000576 0.000099 df Au 24.060841 16.998684 13.482814 0.000296 0.000560 -0.000128 df Au 20.068718 21.714366 17.839883 -0.000039 -0.000119 0.000125 df S 22.004324 23.523407 21.582473 0.000090 -0.001129 -0.000508 df Au 22.009701 19.542156 9.009032 -0.000031 -0.000313 0.000409 df S 24.264364 20.743451 5.182218 -0.000096 0.000245 0.000360 df Au 24.284573 12.131348 15.672849 -0.001801 0.002035 0.000138 df S 21.322279 29.048059 6.692107 -0.000013 -0.000109 0.000267 df S 21.187315 31.021685 17.723878 -0.000204 -0.000181 0.000193 df Au 19.777334 13.330290 13.410850 0.000112 0.001212 0.000292 df S 28.125238 10.698128 17.698466 -0.000088 -0.000416 0.000053 df Au 23.939043 12.661409 10.343387 0.001820 -0.002714 -0.000476 df S 26.656988 11.970734 6.779392 0.000108 0.000138 0.000362 df S 29.782375 19.126693 19.873610 -0.000407 -0.000171 0.000271 df Au 15.946578 11.237858 16.285663 -0.000965 -0.002561 0.000111 df S 13.498658 8.946125 19.359012 -0.000138 0.000561 -0.000270 df S 12.606511 8.221105 9.243298 -0.000531 0.000194 0.000372 df S 12.902873 29.776505 9.317750 0.000974 -0.000102 -0.000011 df Au 20.637803 16.397807 17.854288 0.000250 0.000264 0.000450 df S 21.122383 13.795344 21.590968 -0.000682 0.000376 -0.001001 df Au 18.000439 15.970658 8.908735 -0.000597 0.000710 -0.000308 df S 18.059423 13.448601 5.065412 0.001207 0.000731 0.000832 df Au 13.608773 25.247419 16.283934 -0.002744 0.002494 -0.000205 df Au 10.968672 17.732500 10.158443 -0.002775 0.000091 0.000100 df S 8.955703 15.831365 6.551390 -0.000105 0.000234 -0.000364 df S 13.029370 28.191302 19.695414 0.000347 0.000079 0.000094 df Au 10.364890 11.901049 18.326294 -0.000090 -0.000015 0.000376 df Au 10.821230 12.051040 7.918843 0.000094 -0.000104 0.000171 df Au 17.114170 29.579680 18.690726 0.000123 -0.000119 0.000141 df Au 17.099581 29.392897 7.975294 -0.000207 0.000191 -0.000252 df Au 28.919465 14.939657 18.719067 0.000218 0.000213 -0.000085 df Au 29.040485 15.377757 8.289500 0.000137 -0.000016 0.000072 df Au 19.841601 9.875845 7.026275 -0.001423 -0.001670 -0.001612 df S 21.823834 6.307323 8.805219 0.000860 0.000667 0.000720 df Au 20.819167 6.581737 13.119552 -0.000299 0.000022 -0.000158 df Au 20.651391 9.970956 19.354168 0.001599 -0.000573 0.000432 df S 20.073505 5.975991 17.454118 -0.001044 0.000548 -0.000219 df Au 26.383066 24.107211 7.166307 0.000456 -0.000314 -0.000332 df S 28.451610 27.656300 8.881838 -0.000502 0.000107 0.000184 df Au 28.645147 26.722863 13.216562 0.000036 -0.000070 -0.000000 df Au 25.621477 25.023112 19.444634 -0.000350 0.002324 0.000849 df S 29.420252 26.441053 17.579845 0.000207 -0.000954 -0.000276 df Au 10.729503 22.703667 6.957990 -0.000591 0.001852 -0.001503 df S 6.618133 22.727547 8.684576 0.000180 -0.000942 0.000681 df Au 7.237805 23.377285 13.034637 0.000016 0.000055 -0.000039 df Au 10.099714 21.717510 19.295751 -0.001349 -0.001225 0.000577 df S 6.975470 24.264759 17.379319 0.000731 0.000766 -0.000254 df Au 18.893019 18.893773 13.381348 0.000090 -0.000306 0.001033 df C 5.616100 15.604164 7.490818 0.000053 0.000051 0.000008 df C 13.558261 6.653702 6.290194 -0.000075 0.000161 -0.000258 df C 6.164755 15.999528 20.430717 -0.000013 0.000103 0.000188 df C 12.654661 6.051046 17.622919 0.000143 -0.000116 -0.000093 df C 3.915156 22.876746 18.259788 -0.000178 -0.000111 -0.000013 df C 5.114022 25.676531 7.640411 0.000063 -0.000117 0.000106 df C 14.581074 19.610346 3.169017 0.000130 0.000014 0.000281 df C 14.963018 21.734615 23.241252 0.000117 -0.000061 0.000302 df C 10.870178 30.552722 18.332103 -0.000003 -0.000061 0.000021 df C 22.756917 31.198798 20.819812 -0.000234 0.000305 0.000217 df C 22.820547 32.055834 7.587331 -0.000077 0.000065 -0.000018 df C 11.042880 29.806298 6.385134 0.000187 -0.000206 0.000133 df C 21.858708 22.375811 3.281013 -0.000462 -0.000171 -0.000171 df C 31.759639 27.520251 7.841509 0.000212 0.000012 -0.000131 df C 29.750933 29.773279 18.494227 -0.000119 -0.000370 -0.000059 df C 23.153795 20.767057 23.348713 0.000208 -0.000019 -0.000397 df C 32.885788 19.850074 18.476367 -0.000067 0.000036 0.000059 df C 27.459545 9.249604 20.788036 -0.000117 0.000284 0.000257 df C 28.443056 9.104194 7.597795 -0.000050 -0.000114 -0.000189 df C 32.532752 20.383953 6.888313 0.000090 -0.000063 -0.000077 df C 20.689952 14.748057 3.220945 -0.000298 -0.000344 0.000401 df C 20.041437 3.529858 7.737607 0.000162 0.000080 0.000395 df C 22.796495 4.048990 18.427303 0.000414 -0.000237 0.000388 df C 18.094504 14.152945 23.255000 -0.000184 0.000101 0.000110 df H 4.694148 14.222292 6.249411 -0.000013 -0.000007 -0.000010 df H 4.780647 17.483400 7.228277 0.000008 -0.000010 0.000011 df H 5.430705 15.021739 9.468709 -0.000009 -0.000017 -0.000006 df H 11.860476 6.330386 5.144978 -0.000003 -0.000024 0.000031 df H 14.407631 4.832821 6.798732 0.000022 -0.000037 0.000010 df H 14.929303 7.797941 5.241747 0.000072 -0.000062 0.000086 df H 7.769858 16.587038 21.596359 0.000006 -0.000060 -0.000006 df H 5.118873 14.471589 21.365054 -0.000073 0.000021 -0.000046 df H 4.906754 17.613790 20.114142 0.000006 -0.000001 0.000003 df H 14.324505 4.821937 17.649027 -0.000013 0.000007 0.000007 df H 12.117801 6.469440 15.667554 -0.000069 0.000019 0.000035 df H 11.080037 5.141935 18.621262 -0.000044 -0.000008 0.000002 df H 3.742104 22.978153 20.323498 0.000042 0.000089 0.000015 df H 3.775973 20.916294 17.615356 0.000038 0.000041 0.000049 df H 2.429586 24.018024 17.370995 0.000051 0.000117 0.000079 df H 3.192622 25.710887 8.419317 -0.000054 -0.000062 -0.000074 df H 5.039591 25.658042 5.569203 -0.000014 -0.000028 -0.000027 df H 6.173979 27.321559 8.304697 -0.000016 -0.000051 -0.000003 df H 13.951305 17.998552 4.302296 -0.000075 0.000014 -0.000040 df H 16.483010 19.242847 2.433152 -0.000015 -0.000004 -0.000008 df H 13.272230 19.928048 1.592778 0.000022 -0.000064 -0.000079 df H 15.574191 23.282583 22.012834 -0.000010 0.000099 -0.000028 df H 16.628689 20.802452 24.050059 0.000072 0.000058 -0.000083 df H 13.753256 22.463174 24.758869 -0.000027 0.000105 -0.000124 df H 10.913049 32.233855 19.545784 0.000011 0.000018 -0.000030 df H 8.976430 29.710231 18.334135 -0.000004 -0.000007 -0.000030 df H 11.418003 31.048312 16.397987 -0.000001 0.000020 0.000001 df H 21.853003 32.723572 21.895324 0.000059 0.000004 -0.000092 df H 24.751519 31.658466 20.495796 0.000051 -0.000189 -0.000009 df H 22.614769 29.410758 21.851242 0.000141 -0.000073 -0.000075 df H 22.313111 32.598869 9.519093 0.000052 -0.000056 0.000011 df H 22.193072 33.506922 6.245684 0.000020 -0.000006 -0.000034 df H 24.870688 31.780013 7.450809 0.000006 -0.000005 -0.000008 df H 9.046406 29.986277 6.913330 -0.000046 0.000076 -0.000058 df H 11.326988 28.069748 5.292639 -0.000011 -0.000031 0.000021 df H 11.607990 31.461663 5.271958 -0.000175 0.000136 0.000161 df H 20.581690 20.932393 2.520396 -0.000023 -0.000031 0.000041 df H 22.817868 23.357693 1.727016 0.000059 0.000163 0.000100 df H 20.781536 23.730133 4.414436 0.000163 0.000205 0.000002 df H 31.781867 27.611815 5.771007 -0.000103 0.000088 -0.000003 df H 32.668656 25.781909 8.489974 -0.000025 0.000035 -0.000016 df H 32.731617 29.170063 8.635367 -0.000057 0.000042 -0.000018 df H 28.139599 30.891691 17.834780 0.000058 -0.000004 0.000053 df H 31.499838 30.490655 17.640582 0.000013 0.000010 -0.000049 df H 29.893711 29.858249 20.561187 0.000207 -0.000042 -0.000001 df H 21.503797 19.864913 24.224415 -0.000004 0.000059 0.000178 df H 24.452807 21.430554 24.821090 -0.000106 -0.000014 0.000110 df H 24.106279 19.406817 22.114606 -0.000099 -0.000029 -0.000013 df H 33.136046 21.905479 18.586896 0.000014 -0.000020 0.000007 df H 32.981268 19.236300 16.501614 -0.000001 0.000010 -0.000020 df H 34.336402 18.887428 19.602923 -0.000002 -0.000074 -0.000055 df H 26.953561 7.266718 20.460501 0.000164 -0.000064 -0.000029 df H 25.910672 10.212579 21.764496 -0.000057 -0.000117 -0.000126 df H 29.192711 9.345176 21.921670 0.000005 -0.000020 -0.000006 df H 29.052306 9.136940 9.575273 -0.000052 -0.000016 0.000019 df H 30.088755 8.999448 6.340187 -0.000013 0.000038 0.000019 df H 27.181762 7.491368 7.278128 -0.000011 0.000074 0.000020 df H 33.751295 21.953967 7.476377 0.000015 0.000015 0.000006 df H 30.933439 21.105054 5.786362 -0.000005 0.000079 0.000017 df H 33.636553 19.041089 5.758149 -0.000083 -0.000015 -0.000068 df H 22.393408 14.994256 4.367981 0.000054 0.000010 -0.000053 df H 20.077376 16.586628 2.486919 0.000102 0.000148 0.000122 df H 21.071336 13.460186 1.641482 -0.000111 0.000125 -0.000139 df H 18.070756 3.626305 8.352910 -0.000016 0.000029 -0.000136 df H 20.951273 1.851372 8.546119 0.000108 0.000052 -0.000118 df H 20.140865 3.459617 5.668092 -0.000010 0.000020 -0.000066 df H 24.566640 4.866910 17.736315 -0.000094 -0.000135 -0.000203 df H 22.536403 2.150102 17.635885 -0.000163 -0.000004 0.000105 df H 22.800762 3.956448 20.498041 -0.000030 0.000098 -0.000036 df H 18.072329 16.043467 24.103607 0.000000 0.000009 -0.000029 df H 18.000312 12.709380 24.740816 -0.000061 -0.000042 -0.000038 df H 16.490008 13.952889 21.963666 0.000012 -0.000032 -0.000011 df binding energy -20.8378651Ha -567.02740eV -13076.219kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7853195Ha Electrostatic = -0.3103466Ha Exchange-correlation = 7.3458071Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3939284Ha ===================== Total DFT-D energy = -18979.0202751Ha Total Energy Binding E Time Iter Ef -18979.020275Ha -20.8378651Ha 32.3m 15 Df binding energy extrapolated to T=0K -20.8378651 Ha -567.02740 eV Evaluating last optimization step: Predicted energy change = -0.432E-04 Ha Actual energy change = -0.675E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.319465 9.821629 9.394752 2 S 6.967789 10.232949 11.369788 3 Au 8.950803 11.222836 4.703605 4 S 7.803136 11.916491 2.675125 5 Au 9.513297 12.883071 7.075170 6 Au 11.630611 14.299095 8.292152 7 Au 7.038437 13.509645 5.809319 8 Au 7.726381 8.153886 7.034541 9 Au 5.407293 9.356174 8.179248 10 Au 8.473372 5.678314 5.803677 11 Au 12.313870 11.902900 7.138392 12 Au 14.246259 10.726479 8.754080 13 Au 11.566446 13.974400 5.473409 14 Au 14.545782 10.863155 5.961188 15 Au 7.216645 11.071669 7.041589 16 S 3.809808 7.843091 9.169555 17 S 16.644570 9.935251 5.171967 18 Au 12.732448 8.995316 7.134798 19 Au 10.619908 11.490748 9.440460 20 S 11.644187 12.448051 11.420953 21 Au 11.647032 10.341264 4.767374 22 S 12.840149 10.976962 2.742312 23 Au 12.850843 6.419633 8.293715 24 S 11.283264 15.371571 3.541310 25 S 11.211844 16.415969 9.379072 26 Au 10.465714 7.054085 7.096716 27 S 14.883235 5.661206 9.365625 28 Au 12.667996 6.700129 5.473485 29 S 14.106270 6.334640 3.587500 30 S 15.760154 10.121410 10.516661 31 Au 8.438566 5.946818 8.618002 32 S 7.143182 4.734086 10.244348 33 S 6.671078 4.350421 4.891343 34 S 6.827906 15.757048 4.930741 35 Au 10.921055 8.677346 9.448082 36 S 11.177484 7.300182 11.425448 37 Au 9.525422 8.451308 4.714300 38 S 9.556635 7.116693 2.680501 39 Au 7.201452 13.360359 8.617087 40 Au 5.804371 9.383635 5.375617 41 S 4.739154 8.377598 3.466847 42 S 6.894846 14.918194 10.422364 43 Au 5.484864 6.297764 9.697857 44 Au 5.726348 6.377135 4.190471 45 Au 9.056429 15.652893 9.890706 46 Au 9.048709 15.554051 4.220344 47 Au 15.303522 7.905726 9.905704 48 Au 15.367563 8.137559 4.386615 49 Au 10.499723 5.226072 3.718145 50 S 11.548675 3.337692 4.659521 51 Au 11.017029 3.482905 6.942568 52 Au 10.928246 5.276402 10.241785 53 S 10.622441 3.162358 9.236322 54 Au 13.961317 12.756987 3.792246 55 S 15.055944 14.635084 4.700066 56 Au 15.158359 14.141130 6.993904 57 Au 13.558302 13.241660 10.289657 58 S 15.568527 13.992003 9.302853 59 Au 5.677808 12.014263 3.682010 60 S 3.502165 12.026900 4.595680 61 Au 3.830081 12.370726 6.897633 62 Au 5.344539 11.492411 10.210872 63 S 3.691260 12.840357 9.196740 64 Au 9.997755 9.998154 7.081104 65 C 2.971912 8.257368 3.963970 66 C 7.174723 3.520987 3.328627 67 C 3.262248 8.466586 10.811470 68 C 6.696558 3.202076 9.325647 69 C 2.071811 12.105853 9.662663 70 C 2.706224 13.587435 4.043131 71 C 7.715972 10.377348 1.676971 72 C 7.918088 11.501463 12.298741 73 C 5.752251 16.167804 9.700931 74 C 12.042442 16.509693 11.017370 75 C 12.076113 16.963217 4.015043 76 C 5.843640 15.772814 3.378868 77 C 11.567130 11.840769 1.736238 78 C 16.806477 14.563090 4.149548 79 C 15.743516 15.755341 9.786723 80 C 12.252461 10.989453 12.355607 81 C 17.402410 10.504207 9.777272 82 C 14.530966 4.894679 11.000555 83 C 15.051417 4.817732 4.020580 84 C 17.215591 10.786723 3.645138 85 C 10.948651 7.804335 1.704451 86 C 10.605472 1.867921 4.094565 87 C 12.063386 2.142633 9.751309 88 C 9.575199 7.489416 12.306016 89 H 2.484036 7.526113 3.307046 90 H 2.529810 9.251817 3.825040 91 H 2.873806 7.949162 5.010625 92 H 6.276294 3.349896 2.722605 93 H 7.624190 2.557419 3.597734 94 H 7.900247 4.126493 2.773813 95 H 4.111632 8.777483 11.428301 96 H 2.708791 7.658035 11.305899 97 H 2.596542 9.320816 10.643946 98 H 7.580202 2.551659 9.339463 99 H 6.412464 3.423480 8.290912 100 H 5.863303 2.720995 9.853947 101 H 1.980236 12.159515 10.754732 102 H 1.998159 11.068426 9.321645 103 H 1.285682 12.709791 9.192335 104 H 1.689463 13.605616 4.455311 105 H 2.666837 13.577651 2.947095 106 H 3.267129 14.457947 4.394656 107 H 7.382712 9.524424 2.276677 108 H 8.722433 10.182876 1.287569 109 H 7.023361 10.545469 0.842862 110 H 8.241507 12.320612 11.648690 111 H 8.799523 11.008183 12.726743 112 H 7.277910 11.887000 13.101829 113 H 5.774937 17.057422 10.343184 114 H 4.750122 15.721977 9.702006 115 H 6.042147 16.430059 8.677441 116 H 11.564111 17.316568 11.586506 117 H 13.097940 16.752939 10.845908 118 H 11.967221 15.563503 11.563179 119 H 11.807590 17.250579 5.037287 120 H 11.744068 17.731099 3.305074 121 H 13.161001 16.817259 3.942799 122 H 4.787152 15.868055 3.658377 123 H 5.993984 14.853871 2.800744 124 H 6.142684 16.648795 2.789800 125 H 10.891361 11.076945 1.333736 126 H 12.074696 12.360359 0.913897 127 H 10.997115 12.557446 2.336019 128 H 16.818240 14.611543 3.053885 129 H 17.287508 13.643199 4.492701 130 H 17.320826 15.436133 4.569639 131 H 14.890834 16.347179 9.437759 132 H 16.668997 16.134960 9.334994 133 H 15.819071 15.800305 10.880511 134 H 11.379319 10.512059 12.819008 135 H 12.939868 11.340561 13.134755 136 H 12.756494 10.269645 11.702546 137 H 17.534841 11.591880 9.835762 138 H 17.452936 10.179412 8.732278 139 H 18.170041 9.994796 10.373420 140 H 14.263210 3.845382 10.827231 141 H 13.711337 5.404264 11.517275 142 H 15.448117 4.945254 11.600448 143 H 15.373818 4.835060 5.067016 144 H 15.922284 4.762303 3.355083 145 H 14.383969 3.964261 3.851420 146 H 17.860416 11.617539 3.956328 147 H 16.369271 11.168314 3.062011 148 H 17.799697 10.076111 3.047081 149 H 11.850081 7.934619 2.311436 150 H 10.624490 8.777265 1.316021 151 H 11.150471 7.122824 0.868635 152 H 9.562632 1.918958 4.420170 153 H 11.086936 0.979704 4.522411 154 H 10.658087 1.830751 2.999425 155 H 13.000106 2.575458 9.385654 156 H 11.925751 1.137785 9.332508 157 H 12.065644 2.093662 10.847096 158 H 9.563465 8.489837 12.755080 159 H 9.525355 6.725514 13.092276 160 H 8.726136 7.383551 11.622672 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.451E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.186039 Norm of Displacement of Cartesian Coordinates: 0.225053 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 72 -18979.0202751 -0.0000675 0.000585 0.033868 Step 72 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.675206E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.585348E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.338678E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.625932Ha -20.4435217Ha 1.46E-02 32.3m 1 Ef -18978.619338Ha -20.4369279Ha 1.14E-02 32.3m 2 Ef -18978.627155Ha -20.4447454Ha 2.49E-03 32.3m 3 Ef -18978.626457Ha -20.4440466Ha 1.21E-03 32.4m 4 Ef -18978.626351Ha -20.4439410Ha 8.31E-04 32.4m 5 Ef -18978.626312Ha -20.4439016Ha 5.61E-04 32.4m 6 Ef -18978.626310Ha -20.4438997Ha 9.11E-05 32.4m 7 Ef -18978.626330Ha -20.4439201Ha 3.81E-05 32.4m 8 Ef -18978.626334Ha -20.4439244Ha 1.91E-05 32.5m 9 Ef -18978.626336Ha -20.4439260Ha 1.08E-05 32.5m 10 Ef -18978.626337Ha -20.4439267Ha 6.40E-06 32.5m 11 Ef -18978.626338Ha -20.4439276Ha 2.59E-06 32.5m 12 Ef -18978.626338Ha -20.4439280Ha 1.19E-06 32.5m 13 Ef -18978.626338Ha -20.4439282Ha 7.08E-07 32.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17027Ha -4.633eV Energy of Lowest Unoccupied Molecular Orbital: -0.11497Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.722844 18.556001 17.755703 -0.000229 -0.000609 -0.000110 df S 13.173598 19.345118 21.486733 0.001017 0.000225 -0.000864 df Au 16.916699 21.207283 8.892631 0.000801 0.000136 -0.000274 df S 14.754110 22.526864 5.058010 0.000218 -0.001033 0.000964 df Au 17.976973 24.343340 13.371163 -0.000064 0.000820 -0.000585 df Au 21.973405 27.019474 15.673662 -0.001266 -0.002361 -0.000005 df Au 13.303434 25.529615 10.979316 0.001193 -0.003037 -0.000681 df Au 14.599509 15.406785 13.301266 -0.000540 -0.000034 -0.000072 df Au 10.219217 17.678480 15.461279 0.001003 0.001922 0.000433 df Au 16.005627 10.731337 10.966542 0.001621 0.001326 -0.000963 df Au 23.272173 22.494036 13.491242 -0.000680 -0.001455 0.000054 df Au 26.923954 20.265936 16.543198 0.003801 0.000969 -0.000445 df Au 21.854773 26.405321 10.344898 0.000822 0.002624 -0.000308 df Au 27.489390 20.527762 11.266707 -0.003286 0.000588 -0.000260 df Au 13.636037 20.923382 13.312045 0.002113 -0.000896 0.000522 df S 7.206585 14.818818 17.344033 0.001138 -0.001089 -0.000343 df S 31.463173 18.776080 9.787333 -0.000311 -0.000588 0.000067 df Au 24.059580 17.001237 13.486487 0.000285 0.000662 -0.000074 df Au 20.068661 21.712797 17.840136 -0.000070 -0.000070 0.000113 df S 21.998786 23.523963 21.585215 0.000142 -0.001309 -0.000344 df Au 22.009594 19.536007 9.010130 0.000048 -0.000304 0.000392 df S 24.256885 20.744830 5.181405 -0.000424 0.000335 0.000205 df Au 24.280087 12.130828 15.672162 -0.002060 0.002100 -0.000013 df S 21.322634 29.038855 6.688839 -0.000118 -0.000256 0.000229 df S 21.180486 31.018171 17.731041 -0.000136 -0.000165 0.000179 df Au 19.774784 13.323357 13.413335 0.000353 0.001133 0.000407 df S 28.125578 10.705151 17.696514 -0.000020 -0.000510 -0.000032 df Au 23.934705 12.666064 10.344743 0.001829 -0.002729 -0.000361 df S 26.653433 11.986780 6.779870 0.000143 0.000088 0.000324 df S 29.799963 19.134141 19.865798 -0.000415 -0.000066 0.000390 df Au 15.942391 11.233890 16.288472 -0.001007 -0.002476 0.000235 df S 13.506949 8.935021 19.366416 0.000126 0.000566 -0.000224 df S 12.599147 8.224247 9.238750 -0.000595 0.000288 0.000506 df S 12.904537 29.777146 9.317307 0.001041 -0.000110 0.000037 df Au 20.635677 16.394228 17.852795 0.000214 0.000231 0.000360 df S 21.110430 13.789104 21.587672 -0.000567 0.000487 -0.001192 df Au 17.991239 15.967725 8.913217 -0.000789 0.000704 -0.000165 df S 18.048488 13.446700 5.066490 0.001183 0.000498 0.000854 df Au 13.608760 25.247770 16.286241 -0.002761 0.002357 -0.000181 df Au 10.972271 17.729677 10.162798 -0.002690 -0.000000 0.000162 df S 8.956157 15.838206 6.551418 -0.000015 0.000161 -0.000411 df S 13.017488 28.194783 19.693677 0.000252 0.000076 0.000004 df Au 10.370791 11.893327 18.339210 -0.000100 0.000017 0.000392 df Au 10.818077 12.056452 7.916703 0.000058 -0.000062 0.000151 df Au 17.104869 29.578975 18.693005 0.000113 -0.000144 0.000172 df Au 17.101352 29.389801 7.975188 -0.000159 0.000220 -0.000217 df Au 28.928506 14.946175 18.714935 0.000258 0.000170 -0.000055 df Au 29.047409 15.381281 8.300583 0.000233 -0.000247 0.000171 df Au 19.833134 9.876366 7.027806 -0.001584 -0.001671 -0.001642 df S 21.817710 6.306109 8.801070 0.000915 0.000583 0.000571 df Au 20.826735 6.569843 13.120406 -0.000307 0.000035 -0.000209 df Au 20.648474 9.964078 19.348532 0.001604 -0.000533 0.000338 df S 20.083409 5.962271 17.456340 -0.001225 0.000518 -0.000125 df Au 26.383119 24.102596 7.169390 0.000463 -0.000320 -0.000243 df S 28.461121 27.646465 8.885175 -0.000448 0.000120 0.000110 df Au 28.646503 26.718732 13.221961 0.000124 -0.000070 0.000013 df Au 25.616420 25.022258 19.447542 -0.000355 0.002344 0.000860 df S 29.414255 26.446718 17.586944 0.000197 -0.001017 -0.000277 df Au 10.735671 22.707815 6.955682 -0.000561 0.001811 -0.001443 df S 6.622123 22.734095 8.675892 0.000160 -0.000914 0.000686 df Au 7.246236 23.379256 13.025620 0.000012 0.000043 -0.000017 df Au 10.106769 21.722227 19.291614 -0.001341 -0.001138 0.000484 df S 6.979350 24.261701 17.370764 0.000847 0.000723 -0.000317 df Au 18.892737 18.890325 13.383032 0.000084 -0.000403 0.001113 df C 5.616221 15.609820 7.491545 0.000004 0.000041 0.000036 df C 13.548966 6.659393 6.282116 0.000050 0.000131 -0.000450 df C 6.176348 16.002960 20.447193 -0.000202 0.000206 0.000435 df C 12.662538 6.036818 17.632809 -0.000010 -0.000451 -0.000227 df C 3.921306 22.861590 18.241641 -0.000168 -0.000135 0.000064 df C 5.121111 25.685599 7.634787 0.000032 -0.000220 0.000145 df C 14.586526 19.628529 3.158754 0.000040 0.000286 0.000214 df C 14.972613 21.743013 23.239921 0.000215 0.000122 0.000376 df C 10.862562 30.557631 18.326751 0.000014 0.000020 0.000050 df C 22.744635 31.190420 20.829974 -0.000152 0.000209 0.000163 df C 22.827773 32.045374 7.580293 0.000064 0.000133 0.000017 df C 11.043576 29.800514 6.384163 -0.000013 -0.000230 0.000219 df C 21.851239 22.377308 3.283535 -0.000484 -0.000268 -0.000090 df C 31.771800 27.498783 7.856051 0.000187 0.000036 -0.000131 df C 29.729724 29.782436 18.494937 -0.000034 -0.000404 -0.000050 df C 23.149805 20.772515 23.354190 0.000147 0.000401 -0.000533 df C 32.896578 19.853662 18.449686 -0.000021 -0.000004 -0.000059 df C 27.463952 9.260445 20.789362 0.000010 0.000162 0.000361 df C 28.434322 9.116698 7.590969 -0.000207 0.000297 -0.000251 df C 32.549282 20.382622 6.902299 0.000179 0.000034 -0.000278 df C 20.676752 14.746487 3.217040 -0.000339 -0.000146 0.000211 df C 20.022342 3.538051 7.733084 0.000281 0.000364 0.000271 df C 22.813444 4.046904 18.436252 0.000596 -0.000318 0.000411 df C 18.079851 14.141083 23.251627 -0.000517 -0.000012 0.000409 df H 4.694260 14.228991 6.248862 -0.000026 -0.000029 -0.000030 df H 4.780236 17.489129 7.231400 -0.000004 -0.000022 0.000027 df H 5.431829 15.025201 9.468847 -0.000004 -0.000011 -0.000003 df H 11.849607 6.338874 5.138072 -0.000072 0.000009 -0.000012 df H 14.397670 4.837680 6.789076 0.000051 -0.000057 0.000078 df H 14.919562 7.804129 5.233967 0.000030 -0.000094 0.000085 df H 7.784735 16.584011 21.611381 0.000018 -0.000098 -0.000053 df H 5.124900 14.479133 21.381616 -0.000033 0.000018 -0.000071 df H 4.925964 17.622360 20.128296 0.000053 -0.000009 -0.000073 df H 14.335121 4.811434 17.655717 0.000005 0.000028 0.000027 df H 12.120840 6.455267 15.678994 -0.000018 0.000065 0.000075 df H 11.092620 5.126428 18.636681 0.000021 0.000038 0.000028 df H 3.739183 22.963091 20.304599 0.000016 0.000052 0.000014 df H 3.794045 20.900264 17.597758 0.000053 0.000095 0.000031 df H 2.433862 23.994969 17.345750 0.000018 0.000118 0.000022 df H 3.198628 25.718952 8.410895 -0.000014 -0.000046 -0.000070 df H 5.049654 25.671445 5.563318 -0.000008 -0.000010 -0.000074 df H 6.179352 27.330170 8.303523 -0.000051 0.000047 0.000006 df H 13.947290 18.014219 4.283518 -0.000093 0.000022 0.000012 df H 16.489258 19.256579 2.426830 0.000026 -0.000053 -0.000043 df H 13.283722 19.958117 1.580264 0.000073 -0.000048 -0.000037 df H 15.589388 23.286123 22.008183 0.000013 0.000114 -0.000077 df H 16.633826 20.807091 24.053470 0.000017 0.000001 -0.000053 df H 13.762329 22.477392 24.754396 -0.000007 0.000074 -0.000062 df H 10.906242 32.239059 19.539664 0.000008 -0.000038 -0.000058 df H 8.967750 29.717385 18.327709 -0.000023 -0.000007 -0.000003 df H 11.413335 31.051476 16.393162 0.000025 0.000012 0.000043 df H 21.840049 32.714304 21.906520 0.000078 0.000033 -0.000029 df H 24.739697 31.650317 20.510132 -0.000004 -0.000129 -0.000015 df H 22.598509 29.401155 21.858654 0.000067 -0.000062 -0.000085 df H 22.322007 32.590690 9.511807 0.000039 -0.000065 0.000010 df H 22.201766 33.496460 6.237913 0.000007 0.000007 -0.000030 df H 24.877148 31.765577 7.443007 -0.000032 0.000007 0.000008 df H 9.049530 30.012494 6.910781 -0.000084 0.000032 -0.000020 df H 11.307229 28.047461 5.312886 0.000077 -0.000049 0.000003 df H 11.630867 31.434286 5.249697 -0.000094 0.000209 0.000014 df H 20.592571 20.930003 2.500637 0.000173 0.000002 0.000057 df H 22.808793 23.380690 1.742468 0.000002 0.000116 0.000030 df H 20.756069 23.712353 4.422361 0.000183 0.000222 0.000047 df H 31.802080 27.586182 5.785613 -0.000111 0.000088 0.000039 df H 32.672771 25.759062 8.511705 -0.000040 0.000023 0.000001 df H 32.746215 29.147070 8.650232 -0.000031 0.000041 -0.000010 df H 28.116061 30.893470 17.828226 0.000031 0.000044 0.000053 df H 31.478116 30.504704 17.644512 -0.000018 0.000009 -0.000045 df H 29.865375 29.873021 20.562111 0.000151 -0.000000 0.000001 df H 21.503086 19.873343 24.239875 0.000029 -0.000025 0.000239 df H 24.456133 21.436846 24.819658 -0.000109 -0.000049 0.000068 df H 24.094544 19.406572 22.120329 -0.000161 -0.000036 0.000007 df H 33.149519 21.908894 18.558135 0.000040 -0.000017 0.000036 df H 32.980425 19.238859 16.474706 0.000005 -0.000000 -0.000038 df H 34.352850 18.891133 19.569055 0.000012 -0.000046 -0.000030 df H 26.963876 7.275686 20.465048 0.000144 -0.000019 -0.000053 df H 25.911464 10.220418 21.763416 -0.000091 -0.000126 -0.000103 df H 29.196222 9.365150 21.923014 -0.000061 0.000063 -0.000043 df H 29.044371 9.143978 9.568505 -0.000032 -0.000043 0.000073 df H 30.080247 9.010697 6.333323 0.000056 -0.000012 -0.000002 df H 27.171763 7.504905 7.269210 -0.000016 -0.000015 0.000039 df H 33.777515 21.944147 7.492289 0.000009 -0.000019 0.000051 df H 30.952096 21.113279 5.803804 -0.000003 0.000041 0.000072 df H 33.644135 19.034902 5.769755 -0.000107 0.000027 0.000012 df H 22.386692 14.977994 4.358155 0.000173 -0.000058 0.000013 df H 20.067968 16.590318 2.493494 0.000077 0.000129 0.000070 df H 21.046863 13.463112 1.631271 -0.000059 0.000085 -0.000109 df H 18.055152 3.638078 8.359365 -0.000065 -0.000030 -0.000102 df H 20.929558 1.852617 8.530867 0.000073 -0.000058 -0.000050 df H 20.109946 3.475464 5.663062 -0.000049 0.000055 -0.000010 df H 24.580365 4.868065 17.741076 -0.000118 -0.000118 -0.000193 df H 22.558751 2.143603 17.653741 -0.000178 -0.000053 0.000149 df H 22.818329 3.963213 20.507299 -0.000043 0.000096 -0.000026 df H 18.059698 16.028442 24.107159 0.000045 0.000024 -0.000054 df H 17.984785 12.690954 24.730407 -0.000017 0.000002 -0.000124 df H 16.476485 13.948074 21.957796 0.000015 -0.000014 -0.000016 df binding energy -20.8379347Ha -567.02930eV -13076.263kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8000921Ha Electrostatic = -0.2951517Ha Exchange-correlation = 7.3453932Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3940065Ha ===================== Total DFT-D energy = -18979.0203448Ha Total Energy Binding E Time Iter Ef -18979.020345Ha -20.8379347Ha 32.7m 15 Df binding energy extrapolated to T=0K -20.8379347 Ha -567.02930 eV Evaluating last optimization step: Predicted energy change = -0.451E-04 Ha Actual energy change = -0.696E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320171 9.819413 9.395913 2 S 6.971168 10.236996 11.370289 3 Au 8.951932 11.222411 4.705778 4 S 7.807539 11.920703 2.676584 5 Au 9.513004 12.881941 7.075715 6 Au 11.627825 14.298090 8.294145 7 Au 7.039874 13.509691 5.810004 8 Au 7.725727 8.152919 7.038727 9 Au 5.407777 9.355049 8.181756 10 Au 8.469813 5.678779 5.803244 11 Au 12.315104 11.903331 7.139258 12 Au 14.247543 10.724271 8.754284 13 Au 11.565048 13.973094 5.474284 14 Au 14.546759 10.862824 5.962084 15 Au 7.215880 11.072177 7.044431 16 S 3.813561 7.841781 9.178067 17 S 16.649594 9.935874 5.179234 18 Au 12.731781 8.996667 7.136742 19 Au 10.619878 11.489917 9.440593 20 S 11.641256 12.448345 11.422404 21 Au 11.646976 10.338010 4.767955 22 S 12.836191 10.977691 2.741881 23 Au 12.848469 6.419358 8.293351 24 S 11.283452 15.366700 3.539581 25 S 11.208230 16.414109 9.382863 26 Au 10.464365 7.050417 7.098031 27 S 14.883415 5.664922 9.364592 28 Au 12.665701 6.702592 5.474202 29 S 14.104390 6.343131 3.587753 30 S 15.769461 10.125351 10.512528 31 Au 8.436350 5.944718 8.619488 32 S 7.147569 4.728210 10.248266 33 S 6.667182 4.352084 4.888936 34 S 6.828787 15.757387 4.930507 35 Au 10.919930 8.675452 9.447292 36 S 11.171158 7.296879 11.423704 37 Au 9.520554 8.449756 4.716671 38 S 9.550848 7.115687 2.681071 39 Au 7.201445 13.360545 8.618308 40 Au 5.806276 9.382141 5.377921 41 S 4.739394 8.381218 3.466861 42 S 6.888558 14.920037 10.421445 43 Au 5.487986 6.293677 9.704692 44 Au 5.724680 6.380000 4.189339 45 Au 9.051507 15.652520 9.891912 46 Au 9.049646 15.552413 4.220288 47 Au 15.308306 7.909175 9.903517 48 Au 15.371227 8.139423 4.392479 49 Au 10.495243 5.226348 3.718955 50 S 11.545435 3.337049 4.657326 51 Au 11.021034 3.476611 6.943020 52 Au 10.926702 5.272763 10.238802 53 S 10.627682 3.155098 9.237497 54 Au 13.961345 12.754545 3.793878 55 S 15.060977 14.629879 4.701832 56 Au 15.159077 14.138944 6.996760 57 Au 13.555626 13.241209 10.291196 58 S 15.565353 13.995001 9.306610 59 Au 5.681072 12.016458 3.680788 60 S 3.504276 12.030365 4.591084 61 Au 3.834543 12.371769 6.892861 62 Au 5.348272 11.494908 10.208682 63 S 3.693313 12.838739 9.192212 64 Au 9.997606 9.996330 7.081995 65 C 2.971976 8.260361 3.964355 66 C 7.169804 3.523999 3.324352 67 C 3.268383 8.468402 10.820188 68 C 6.700726 3.194547 9.330881 69 C 2.075066 12.097832 9.653061 70 C 2.709975 13.592234 4.040155 71 C 7.718857 10.386970 1.671541 72 C 7.923166 11.505907 12.298037 73 C 5.748220 16.170402 9.698099 74 C 12.035942 16.505259 11.022748 75 C 12.079937 16.957682 4.011318 76 C 5.844009 15.769753 3.378353 77 C 11.563178 11.841561 1.737572 78 C 16.812913 14.551729 4.157243 79 C 15.732292 15.760187 9.787099 80 C 12.250349 10.992341 12.358505 81 C 17.408119 10.506106 9.763154 82 C 14.533297 4.900416 11.001257 83 C 15.046795 4.824349 4.016968 84 C 17.224338 10.786019 3.652539 85 C 10.941666 7.803505 1.702384 86 C 10.595367 1.872256 4.092172 87 C 12.072355 2.141530 9.756045 88 C 9.567445 7.483139 12.304231 89 H 2.484095 7.529658 3.306755 90 H 2.529592 9.254849 3.826692 91 H 2.874400 7.950994 5.010698 92 H 6.270542 3.354388 2.718951 93 H 7.618919 2.559990 3.592624 94 H 7.895092 4.129767 2.769696 95 H 4.119504 8.775881 11.436250 96 H 2.711980 7.662027 11.314664 97 H 2.606708 9.325351 10.651436 98 H 7.585820 2.546101 9.343003 99 H 6.414072 3.415980 8.296966 100 H 5.869962 2.712789 9.862107 101 H 1.978691 12.151544 10.744731 102 H 2.007722 11.059943 9.312333 103 H 1.287944 12.697591 9.178976 104 H 1.692641 13.609884 4.450854 105 H 2.672162 13.584744 2.943981 106 H 3.269972 14.462503 4.394035 107 H 7.380588 9.532714 2.266740 108 H 8.725739 10.190143 1.284223 109 H 7.029443 10.561381 0.836240 110 H 8.249549 12.322486 11.646229 111 H 8.802242 11.010638 12.728548 112 H 7.282711 11.894523 13.099462 113 H 5.771335 17.060176 10.339945 114 H 4.745529 15.725763 9.698606 115 H 6.039677 16.431734 8.674888 116 H 11.557256 17.311664 11.592431 117 H 13.091684 16.748627 10.853494 118 H 11.958616 15.558421 11.567101 119 H 11.812298 17.246250 5.033432 120 H 11.748669 17.725563 3.300962 121 H 13.164420 16.809620 3.938670 122 H 4.788805 15.881928 3.657028 123 H 5.983528 14.842077 2.811458 124 H 6.154790 16.634308 2.778020 125 H 10.897119 11.075680 1.323280 126 H 12.069893 12.372528 0.922074 127 H 10.983639 12.548037 2.340212 128 H 16.828936 14.597979 3.061614 129 H 17.289686 13.631109 4.504200 130 H 17.328550 15.423965 4.577506 131 H 14.878379 16.348120 9.434291 132 H 16.657502 16.142394 9.337073 133 H 15.804076 15.808122 10.881001 134 H 11.378943 10.516520 12.827190 135 H 12.941628 11.343891 13.133997 136 H 12.750284 10.269516 11.705574 137 H 17.541970 11.593688 9.820542 138 H 17.452489 10.180766 8.718039 139 H 18.178745 9.996757 10.355498 140 H 14.268669 3.850127 10.829637 141 H 13.711756 5.408412 11.516704 142 H 15.449975 4.955824 11.601159 143 H 15.369619 4.838785 5.063435 144 H 15.917781 4.768256 3.351450 145 H 14.378678 3.971424 3.846700 146 H 17.874291 11.612343 3.964748 147 H 16.379144 11.172666 3.071241 148 H 17.803709 10.072836 3.053223 149 H 11.846527 7.926013 2.306237 150 H 10.619511 8.779218 1.319500 151 H 11.137520 7.124372 0.863231 152 H 9.554375 1.925188 4.423585 153 H 11.075445 0.980363 4.514341 154 H 10.641725 1.839136 2.996763 155 H 13.007369 2.576069 9.388173 156 H 11.937577 1.134346 9.341957 157 H 12.074940 2.097242 10.851995 158 H 9.556781 8.481886 12.756959 159 H 9.517138 6.715764 13.086768 160 H 8.718980 7.381003 11.619565 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.585E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Angle 16 9 15 was skipped Warning: error in makebpr Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2207 primitive internals Geometry optimization: predicted energy change is -0.352E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.021308 Norm of Displacement of Cartesian Coordinates: 0.078576 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 73 -18979.0203448 -0.0000696 0.000851 0.018618 Step 73 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.696072E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.850970E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.186179E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626413Ha -20.4440032Ha 1.46E-02 32.8m 1 Ef -18978.619424Ha -20.4370142Ha 1.14E-02 32.9m 2 Ef -18978.627235Ha -20.4448251Ha 2.49E-03 32.9m 3 Ef -18978.626534Ha -20.4441236Ha 1.21E-03 32.9m 4 Ef -18978.626429Ha -20.4440186Ha 8.31E-04 32.9m 5 Ef -18978.626391Ha -20.4439805Ha 5.75E-04 32.9m 6 Ef -18978.626387Ha -20.4439771Ha 9.08E-05 33.0m 7 Ef -18978.626408Ha -20.4439980Ha 3.75E-05 33.0m 8 Ef -18978.626412Ha -20.4440018Ha 1.85E-05 33.0m 9 Ef -18978.626413Ha -20.4440032Ha 1.06E-05 33.0m 10 Ef -18978.626415Ha -20.4440046Ha 4.85E-06 33.0m 11 Ef -18978.626416Ha -20.4440055Ha 2.25E-06 33.1m 12 Ef -18978.626416Ha -20.4440060Ha 9.58E-07 33.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17030Ha -4.634eV Energy of Lowest Unoccupied Molecular Orbital: -0.11496Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.722851 18.555899 17.755717 -0.000247 -0.000565 -0.000154 df S 13.172088 19.344184 21.487386 0.000986 0.000329 -0.000723 df Au 16.915758 21.205473 8.892780 0.000729 0.000125 -0.000251 df S 14.751107 22.523226 5.058202 0.000171 -0.000965 0.000971 df Au 17.977026 24.342318 13.371950 -0.000063 0.000809 -0.000547 df Au 21.973932 27.018625 15.674314 -0.001243 -0.002392 -0.000041 df Au 13.302453 25.529212 10.980862 0.001174 -0.003039 -0.000660 df Au 14.601541 15.405247 13.300660 -0.000528 -0.000063 -0.000057 df Au 10.222268 17.674297 15.460675 0.001069 0.001800 0.000399 df Au 16.008127 10.730267 10.966361 0.001632 0.001346 -0.000951 df Au 23.272690 22.493924 13.491926 -0.000712 -0.001417 0.000120 df Au 26.924049 20.265908 16.544605 0.003802 0.000985 -0.000332 df Au 21.854878 26.406084 10.346066 0.000824 0.002628 -0.000279 df Au 27.490155 20.528058 11.266454 -0.003233 0.000569 -0.000351 df Au 13.636565 20.922063 13.311715 0.002110 -0.000904 0.000511 df S 7.197079 14.831370 17.347510 0.001043 -0.000921 -0.000235 df S 31.463399 18.777112 9.785707 -0.000284 -0.000576 0.000117 df Au 24.060588 17.000919 13.486554 0.000264 0.000628 -0.000072 df Au 20.069898 21.711055 17.840076 -0.000044 -0.000071 0.000104 df S 22.002701 23.519729 21.584868 0.000134 -0.001237 -0.000414 df Au 22.011070 19.535840 9.009692 0.000075 -0.000330 0.000362 df S 24.261032 20.741548 5.181298 -0.000372 0.000305 0.000188 df Au 24.281445 12.131068 15.672623 -0.002021 0.002102 0.000012 df S 21.321687 29.041286 6.691109 -0.000064 -0.000224 0.000190 df S 21.178899 31.017290 17.731151 -0.000148 -0.000115 0.000185 df Au 19.776198 13.322433 13.412946 0.000316 0.001143 0.000349 df S 28.126667 10.706786 17.697457 -0.000051 -0.000432 0.000005 df Au 23.936374 12.666316 10.344033 0.001815 -0.002719 -0.000375 df S 26.653867 11.987358 6.777661 0.000150 0.000106 0.000305 df S 29.799577 19.134900 19.867749 -0.000408 -0.000091 0.000342 df Au 15.943320 11.232728 16.288182 -0.000948 -0.002416 0.000137 df S 13.495545 8.938580 19.361102 0.000094 0.000290 -0.000130 df S 12.602501 8.222846 9.238250 -0.000565 0.000334 0.000410 df S 12.902276 29.776989 9.318958 0.000964 -0.000105 0.000098 df Au 20.636791 16.392602 17.853074 0.000233 0.000256 0.000335 df S 21.113815 13.787268 21.589329 -0.000644 0.000416 -0.001032 df Au 17.994487 15.966771 8.912786 -0.000762 0.000693 -0.000160 df S 18.049994 13.445996 5.065977 0.001126 0.000495 0.000895 df Au 13.609005 25.246022 16.287429 -0.002746 0.002393 -0.000167 df Au 10.974722 17.728196 10.161057 -0.002694 -0.000003 0.000092 df S 8.959542 15.835475 6.550209 0.000011 0.000132 -0.000381 df S 13.016943 28.191770 19.695587 0.000260 0.000064 0.000013 df Au 10.362228 11.902842 18.336641 -0.000103 0.000089 0.000331 df Au 10.820775 12.054076 7.915487 0.000030 -0.000047 0.000165 df Au 17.103765 29.577096 18.694080 0.000112 -0.000147 0.000183 df Au 17.100419 29.391922 7.978646 -0.000140 0.000276 -0.000221 df Au 28.929076 14.947007 18.716824 0.000217 0.000127 -0.000045 df Au 29.045282 15.385130 8.295984 0.000210 -0.000120 0.000084 df Au 19.834601 9.875814 7.027582 -0.001576 -0.001652 -0.001627 df S 21.817842 6.305457 8.802040 0.000897 0.000651 0.000668 df Au 20.826803 6.570833 13.120910 -0.000283 0.000033 -0.000167 df Au 20.649912 9.962701 19.350092 0.001625 -0.000518 0.000366 df S 20.083727 5.961813 17.456019 -0.001028 0.000398 -0.000118 df Au 26.385315 24.101810 7.167678 0.000517 -0.000311 -0.000249 df S 28.461596 27.646986 8.882830 -0.000415 0.000140 0.000128 df Au 28.647290 26.719899 13.219734 0.000133 -0.000090 -0.000014 df Au 25.618455 25.020888 19.446179 -0.000361 0.002332 0.000840 df S 29.414887 26.448385 17.584837 0.000189 -0.001056 -0.000290 df Au 10.733989 22.706967 6.958310 -0.000568 0.001866 -0.001425 df S 6.620830 22.734638 8.679110 0.000162 -0.000918 0.000694 df Au 7.243891 23.378529 13.029169 0.000049 0.000032 -0.000013 df Au 10.104538 21.720401 19.292819 -0.001375 -0.001180 0.000494 df S 6.975777 24.259927 17.374433 0.000786 0.000701 -0.000283 df Au 18.893568 18.889519 13.382902 0.000070 -0.000396 0.001111 df C 5.619534 15.606902 7.489762 0.000002 -0.000007 0.000031 df C 13.553203 6.656406 6.283385 0.000023 0.000057 -0.000325 df C 6.173092 16.018836 20.450784 -0.000198 0.000175 0.000263 df C 12.648710 6.043952 17.623990 -0.000028 -0.000357 -0.000143 df C 3.918236 22.860098 18.246136 -0.000141 -0.000082 0.000054 df C 5.122599 25.687613 7.637561 0.000038 -0.000155 0.000076 df C 14.583435 19.622754 3.161152 0.000060 0.000193 0.000144 df C 14.971722 21.741445 23.239272 0.000171 0.000134 0.000241 df C 10.860705 30.553485 18.328629 0.000008 -0.000009 0.000028 df C 22.742575 31.191259 20.830141 -0.000096 0.000135 0.000116 df C 22.824854 32.048499 7.582681 0.000031 0.000117 0.000006 df C 11.045469 29.800886 6.382879 -0.000008 -0.000126 0.000141 df C 21.855576 22.371488 3.281120 -0.000312 -0.000152 -0.000025 df C 31.772129 27.498933 7.854211 0.000115 0.000030 -0.000080 df C 29.728617 29.784102 18.495068 -0.000025 -0.000282 -0.000052 df C 23.153512 20.764959 23.350392 0.000061 0.000301 -0.000357 df C 32.896356 19.857727 18.453881 -0.000003 -0.000020 -0.000059 df C 27.466178 9.260896 20.789699 0.000018 0.000114 0.000233 df C 28.438522 9.119059 7.589080 -0.000178 0.000187 -0.000188 df C 32.548462 20.383528 6.900565 0.000095 0.000018 -0.000197 df C 20.678494 14.744998 3.215416 -0.000211 -0.000076 0.000156 df C 20.022206 3.536414 7.734695 0.000198 0.000255 0.000191 df C 22.812576 4.045712 18.433245 0.000397 -0.000257 0.000295 df C 18.084421 14.142088 23.252792 -0.000378 0.000008 0.000283 df H 4.698052 14.225708 6.247261 -0.000010 -0.000016 -0.000013 df H 4.783481 17.486146 7.228942 0.000002 -0.000001 0.000017 df H 5.434893 15.022692 9.467143 0.000002 -0.000016 -0.000009 df H 11.854438 6.334887 5.138984 -0.000019 0.000007 0.000009 df H 14.402116 4.835063 6.790671 0.000024 -0.000033 0.000035 df H 14.923423 7.801302 5.234654 0.000037 -0.000050 0.000064 df H 7.783623 16.597154 21.613529 0.000023 -0.000075 -0.000032 df H 5.119462 14.497751 21.387342 -0.000042 0.000035 -0.000033 df H 4.925689 17.640938 20.133577 0.000027 0.000046 -0.000039 df H 14.319205 4.815669 17.648026 0.000008 0.000030 0.000014 df H 12.110612 6.464123 15.669436 -0.000012 0.000041 0.000040 df H 11.075940 5.134743 18.624522 0.000031 0.000032 0.000016 df H 3.737126 22.961832 20.309183 0.000029 0.000050 0.000017 df H 3.790037 20.898643 17.602571 0.000035 0.000061 0.000044 df H 2.430292 23.993201 17.350886 0.000026 0.000086 0.000034 df H 3.200238 25.723062 8.413997 -0.000027 -0.000052 -0.000051 df H 5.051270 25.672976 5.566203 0.000004 -0.000021 -0.000043 df H 6.183036 27.330670 8.306240 -0.000054 0.000004 0.000001 df H 13.946332 18.008678 4.287457 -0.000072 -0.000006 0.000002 df H 16.486042 19.251697 2.428739 0.000005 -0.000054 -0.000002 df H 13.279144 19.950720 1.583536 0.000053 -0.000033 -0.000030 df H 15.588691 23.284032 22.007358 0.000004 0.000042 -0.000044 df H 16.632970 20.805239 24.052511 0.000014 -0.000002 -0.000045 df H 13.762379 22.475912 24.754467 -0.000005 0.000044 -0.000051 df H 10.903599 32.235019 19.541624 0.000004 -0.000013 -0.000022 df H 8.966434 29.712149 18.330090 -0.000005 -0.000005 -0.000001 df H 11.410600 31.047394 16.394723 0.000015 0.000010 0.000010 df H 21.835788 32.714736 21.905494 0.000038 0.000025 -0.000041 df H 24.737267 31.653500 20.511039 0.000006 -0.000093 -0.000008 df H 22.597248 29.402854 21.860388 0.000043 -0.000033 -0.000040 df H 22.318586 32.594050 9.514026 0.000025 -0.000038 0.000004 df H 22.197735 33.499070 6.240316 -0.000009 -0.000005 -0.000011 df H 24.874472 31.770082 7.445276 -0.000018 -0.000008 -0.000002 df H 9.050898 30.012323 6.907137 -0.000041 -0.000008 -0.000001 df H 11.310242 28.048327 5.311237 0.000055 0.000003 -0.000017 df H 11.634704 31.434211 5.249306 -0.000092 0.000103 0.000034 df H 20.597191 20.923462 2.498411 0.000079 0.000016 0.000035 df H 22.812834 23.373916 1.739409 -0.000025 0.000062 0.000027 df H 20.757484 23.705624 4.418023 0.000123 0.000132 -0.000005 df H 31.803591 27.585346 5.783648 -0.000075 0.000068 0.000008 df H 32.673276 25.759558 8.510464 -0.000035 0.000031 -0.000024 df H 32.746380 29.147487 8.647997 -0.000041 0.000037 -0.000010 df H 28.114418 30.894181 17.828297 0.000028 0.000010 0.000060 df H 31.477271 30.507494 17.646121 0.000001 0.000001 -0.000038 df H 29.862839 29.872548 20.562450 0.000146 -0.000029 0.000021 df H 21.505872 19.865349 24.233477 0.000006 -0.000008 0.000155 df H 24.460981 21.426834 24.816029 -0.000028 -0.000053 0.000036 df H 24.098162 19.400850 22.114207 -0.000109 -0.000064 -0.000010 df H 33.146678 21.913270 18.562844 0.000030 -0.000012 0.000031 df H 32.982098 19.243572 16.478852 0.000000 0.000023 -0.000019 df H 34.352928 18.896748 19.574134 0.000009 -0.000033 -0.000025 df H 26.964253 7.276507 20.465873 0.000134 -0.000020 -0.000016 df H 25.915330 10.222011 21.765369 -0.000094 -0.000094 -0.000087 df H 29.199204 9.364258 21.922617 -0.000031 0.000074 0.000001 df H 29.050323 9.148193 9.565918 -0.000022 -0.000033 0.000032 df H 30.083381 9.014684 6.330037 0.000032 -0.000000 0.000003 df H 27.177614 7.505766 7.268677 0.000003 -0.000017 0.000027 df H 33.776897 21.945315 7.489438 0.000013 -0.000030 0.000028 df H 30.951204 21.113872 5.801883 -0.000004 0.000046 0.000052 df H 33.643449 19.035758 5.767937 -0.000076 0.000006 -0.000010 df H 22.387502 14.978083 4.357132 0.000098 -0.000089 -0.000018 df H 20.068779 16.587679 2.490092 0.000068 0.000097 0.000097 df H 21.049569 13.459981 1.631287 -0.000060 0.000089 -0.000085 df H 18.055300 3.637539 8.361301 -0.000030 -0.000017 -0.000072 df H 20.929108 1.851757 8.534214 0.000053 -0.000030 -0.000058 df H 20.110598 3.472146 5.664774 -0.000028 0.000029 -0.000013 df H 24.580185 4.868239 17.741265 -0.000101 -0.000100 -0.000168 df H 22.559040 2.143724 17.647153 -0.000167 -0.000046 0.000143 df H 22.816766 3.958157 20.504215 -0.000030 0.000106 -0.000025 df H 18.065185 16.029663 24.107936 0.000032 0.000015 -0.000039 df H 17.988036 12.692957 24.732633 -0.000007 -0.000004 -0.000083 df H 16.480703 13.950048 21.959191 0.000016 0.000003 -0.000030 df binding energy -20.8380002Ha -567.03108eV -13076.304kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8004239Ha Electrostatic = -0.2947270Ha Exchange-correlation = 7.3452226Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3939942Ha ===================== Total DFT-D energy = -18979.0204103Ha Total Energy Binding E Time Iter Ef -18979.020410Ha -20.8380002Ha 33.2m 14 Df binding energy extrapolated to T=0K -20.8380002 Ha -567.03108 eV Evaluating last optimization step: Predicted energy change = -0.352E-04 Ha Actual energy change = -0.655E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320175 9.819359 9.395921 2 S 6.970369 10.236501 11.370635 3 Au 8.951434 11.221453 4.705856 4 S 7.805950 11.918778 2.676685 5 Au 9.513032 12.881400 7.076131 6 Au 11.628104 14.297640 8.294490 7 Au 7.039355 13.509477 5.810822 8 Au 7.726803 8.152106 7.038406 9 Au 5.409391 9.352835 8.181437 10 Au 8.471136 5.678213 5.803148 11 Au 12.315377 11.903272 7.139620 12 Au 14.247593 10.724257 8.755028 13 Au 11.565103 13.973498 5.474902 14 Au 14.547164 10.862980 5.961951 15 Au 7.216160 11.071479 7.044256 16 S 3.808530 7.848423 9.179907 17 S 16.649714 9.936420 5.178373 18 Au 12.732315 8.996499 7.136777 19 Au 10.620533 11.488995 9.440562 20 S 11.643328 12.446104 11.422220 21 Au 11.647757 10.337921 4.767724 22 S 12.838385 10.975955 2.741825 23 Au 12.849187 6.419485 8.293595 24 S 11.282951 15.367987 3.540782 25 S 11.207391 16.413643 9.382921 26 Au 10.465113 7.049928 7.097825 27 S 14.883991 5.665787 9.365091 28 Au 12.666583 6.702726 5.473827 29 S 14.104619 6.343437 3.586584 30 S 15.769257 10.125753 10.513560 31 Au 8.436841 5.944104 8.619335 32 S 7.141535 4.730093 10.245454 33 S 6.668956 4.351343 4.888671 34 S 6.827590 15.757304 4.931380 35 Au 10.920520 8.674592 9.447440 36 S 11.172950 7.295908 11.424581 37 Au 9.522272 8.449251 4.716443 38 S 9.551645 7.115315 2.680800 39 Au 7.201575 13.359619 8.618936 40 Au 5.807573 9.381357 5.377000 41 S 4.741185 8.379772 3.466221 42 S 6.888270 14.918442 10.422456 43 Au 5.483455 6.298713 9.703332 44 Au 5.726108 6.378742 4.188695 45 Au 9.050923 15.651525 9.892481 46 Au 9.049152 15.553535 4.222118 47 Au 15.308608 7.909616 9.904517 48 Au 15.370101 8.141460 4.390046 49 Au 10.496019 5.226056 3.718836 50 S 11.545505 3.336704 4.657839 51 Au 11.021069 3.477135 6.943287 52 Au 10.927463 5.272035 10.239628 53 S 10.627851 3.154856 9.237328 54 Au 13.962507 12.754128 3.792972 55 S 15.061228 14.630155 4.700591 56 Au 15.159493 14.139562 6.995582 57 Au 13.556702 13.240484 10.290475 58 S 15.565688 13.995883 9.305495 59 Au 5.680183 12.016010 3.682179 60 S 3.503592 12.030652 4.592787 61 Au 3.833302 12.371385 6.894739 62 Au 5.347091 11.493941 10.209320 63 S 3.691422 12.837800 9.194154 64 Au 9.998045 9.995903 7.081927 65 C 2.973729 8.258817 3.963412 66 C 7.172046 3.522418 3.325024 67 C 3.266660 8.476803 10.822089 68 C 6.693409 3.198322 9.326214 69 C 2.073441 12.097043 9.655439 70 C 2.710763 13.593299 4.041623 71 C 7.717222 10.383914 1.672810 72 C 7.922694 11.505077 12.297693 73 C 5.747238 16.168208 9.699093 74 C 12.034852 16.505704 11.022836 75 C 12.078393 16.959335 4.012582 76 C 5.845011 15.769950 3.377674 77 C 11.565473 11.838482 1.736294 78 C 16.813087 14.551809 4.156270 79 C 15.731706 15.761068 9.787168 80 C 12.252311 10.988343 12.356495 81 C 17.408002 10.508256 9.765373 82 C 14.534476 4.900655 11.001435 83 C 15.049018 4.825598 4.015968 84 C 17.223904 10.786499 3.651622 85 C 10.942588 7.802717 1.701525 86 C 10.595295 1.871390 4.093024 87 C 12.071895 2.140899 9.754453 88 C 9.569864 7.483671 12.304848 89 H 2.486102 7.527921 3.305908 90 H 2.531309 9.253270 3.825391 91 H 2.876022 7.949666 5.009796 92 H 6.273099 3.352278 2.719433 93 H 7.621272 2.558605 3.593468 94 H 7.897135 4.128271 2.770060 95 H 4.118916 8.782835 11.437387 96 H 2.709103 7.671879 11.317694 97 H 2.606563 9.335182 10.654230 98 H 7.577397 2.548342 9.338933 99 H 6.408660 3.420667 8.291908 100 H 5.861135 2.717189 9.855673 101 H 1.977602 12.150878 10.747157 102 H 2.005601 11.059085 9.314880 103 H 1.286055 12.696655 9.181694 104 H 1.693493 13.612058 4.452495 105 H 2.673017 13.585554 2.945508 106 H 3.271922 14.462767 4.395473 107 H 7.380081 9.529782 2.268824 108 H 8.724038 10.187559 1.285233 109 H 7.027021 10.557466 0.837971 110 H 8.249180 12.321379 11.645792 111 H 8.801789 11.009658 12.728041 112 H 7.282738 11.893741 13.099500 113 H 5.769936 17.058037 10.340982 114 H 4.744833 15.722992 9.699866 115 H 6.038230 16.429574 8.675714 116 H 11.555002 17.311893 11.591888 117 H 13.090398 16.750311 10.853974 118 H 11.957949 15.559320 11.568019 119 H 11.810487 17.248028 5.034606 120 H 11.746536 17.726945 3.302233 121 H 13.163004 16.812003 3.939870 122 H 4.789529 15.881838 3.655099 123 H 5.985122 14.842535 2.810585 124 H 6.156820 16.634268 2.777813 125 H 10.899564 11.072219 1.322102 126 H 12.072032 12.368944 0.920455 127 H 10.984387 12.544476 2.337917 128 H 16.829735 14.597537 3.060575 129 H 17.289953 13.631371 4.503544 130 H 17.328638 15.424186 4.576323 131 H 14.877510 16.348497 9.434329 132 H 16.657054 16.143870 9.337925 133 H 15.802734 15.807872 10.881180 134 H 11.380417 10.512290 12.823804 135 H 12.944194 11.338592 13.132077 136 H 12.752198 10.266488 11.702334 137 H 17.540467 11.596003 9.823034 138 H 17.453375 10.183260 8.720233 139 H 18.178787 9.999729 10.358186 140 H 14.268868 3.850562 10.830074 141 H 13.713802 5.409255 11.517737 142 H 15.451553 4.955352 11.600949 143 H 15.372769 4.841015 5.062066 144 H 15.919440 4.770365 3.349712 145 H 14.381774 3.971880 3.846418 146 H 17.873964 11.612961 3.963240 147 H 16.378672 11.172980 3.070224 148 H 17.803347 10.073290 3.052261 149 H 11.846956 7.926060 2.305695 150 H 10.619940 8.777822 1.317700 151 H 11.138952 7.122715 0.863240 152 H 9.554453 1.924903 4.424610 153 H 11.075207 0.979907 4.516112 154 H 10.642070 1.837380 2.997670 155 H 13.007273 2.576161 9.388273 156 H 11.937730 1.134410 9.338471 157 H 12.074113 2.094566 10.850363 158 H 9.559684 8.482533 12.757370 159 H 9.518859 6.716823 13.087946 160 H 8.721212 7.382047 11.620304 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.000157 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.116336 Norm of Displacement of Cartesian Coordinates: 0.364639 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 74 -18979.0204103 -0.0000655 0.000712 0.084878 Step 74 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.655163E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.711550E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.848779E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626150Ha -20.4437404Ha 1.46E-02 33.2m 1 Ef -18978.619717Ha -20.4373069Ha 1.14E-02 33.3m 2 Ef -18978.627548Ha -20.4451375Ha 2.49E-03 33.3m 3 Ef -18978.626838Ha -20.4444278Ha 1.21E-03 33.3m 4 Ef -18978.626728Ha -20.4443179Ha 8.12E-04 33.3m 5 Ef -18978.626688Ha -20.4442775Ha 5.32E-04 33.3m 6 Ef -18978.626688Ha -20.4442776Ha 9.13E-05 33.4m 7 Ef -18978.626708Ha -20.4442979Ha 3.79E-05 33.4m 8 Ef -18978.626712Ha -20.4443021Ha 1.91E-05 33.4m 9 Ef -18978.626714Ha -20.4443037Ha 1.07E-05 33.4m 10 Ef -18978.626715Ha -20.4443045Ha 6.35E-06 33.4m 11 Ef -18978.626715Ha -20.4443053Ha 2.61E-06 33.5m 12 Ef -18978.626716Ha -20.4443058Ha 1.19E-06 33.5m 13 Ef -18978.626716Ha -20.4443060Ha 7.08E-07 33.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17045Ha -4.638eV Energy of Lowest Unoccupied Molecular Orbital: -0.11490Ha -3.127eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.723456 18.557108 17.756590 -0.000292 -0.000329 -0.000422 df S 13.165878 19.344390 21.491731 0.000827 0.000814 -0.000088 df Au 16.911054 21.195396 8.893163 0.000481 0.000034 -0.000141 df S 14.737772 22.505235 5.057830 -0.000034 -0.000691 0.000967 df Au 17.977088 24.336746 13.376453 -0.000053 0.000744 -0.000325 df Au 21.977643 27.013365 15.677642 -0.001103 -0.002552 -0.000179 df Au 13.295766 25.527552 10.990457 0.001103 -0.002958 -0.000498 df Au 14.612307 15.397008 13.298769 -0.000481 -0.000231 0.000025 df Au 10.239391 17.650619 15.459747 0.001446 0.001242 0.000183 df Au 16.020548 10.724634 10.967168 0.001657 0.001508 -0.000777 df Au 23.275392 22.493062 13.495074 -0.000867 -0.001204 0.000449 df Au 26.925145 20.265200 16.550598 0.003802 0.001050 0.000199 df Au 21.855051 26.409823 10.351780 0.000868 0.002696 -0.000170 df Au 27.493807 20.529008 11.264505 -0.002968 0.000475 -0.000765 df Au 13.638745 20.915249 13.310813 0.002088 -0.000961 0.000481 df S 7.148076 14.893531 17.363072 0.000455 0.000001 0.000248 df S 31.464112 18.781718 9.776190 -0.000173 -0.000495 0.000232 df Au 24.065175 16.998995 13.486464 0.000172 0.000437 -0.000076 df Au 20.076133 21.702054 17.840252 0.000011 -0.000112 0.000014 df S 22.021695 23.498913 21.584117 0.000129 -0.000912 -0.000754 df Au 22.016860 19.535910 9.007196 0.000110 -0.000432 0.000189 df S 24.278491 20.727398 5.180289 -0.000214 0.000147 0.000086 df Au 24.288176 12.132247 15.674674 -0.001830 0.002106 0.000151 df S 21.315381 29.053565 6.703093 0.000179 -0.000086 0.000014 df S 21.172690 31.011538 17.732039 -0.000171 0.000065 0.000205 df Au 19.783024 13.317377 13.411528 0.000093 0.001168 0.000045 df S 28.132237 10.715363 17.701162 -0.000174 -0.000061 0.000191 df Au 23.943933 12.667802 10.340037 0.001774 -0.002702 -0.000444 df S 26.653854 11.990628 6.765067 0.000080 0.000163 0.000122 df S 29.799438 19.138624 19.875715 -0.000360 -0.000240 0.000097 df Au 15.948770 11.226391 16.288240 -0.000652 -0.002206 -0.000277 df S 13.437445 8.958254 19.333664 -0.000131 -0.001033 0.000212 df S 12.618996 8.214829 9.238846 -0.000391 0.000507 -0.000041 df S 12.888599 29.775911 9.327614 0.000578 -0.000055 0.000364 df Au 20.641129 16.384636 17.855052 0.000302 0.000424 0.000165 df S 21.128474 13.778444 21.599267 -0.001024 0.000032 -0.000261 df Au 18.011661 15.961547 8.910679 -0.000588 0.000677 -0.000120 df S 18.055852 13.442052 5.063148 0.000829 0.000462 0.001085 df Au 13.611279 25.236973 16.295055 -0.002695 0.002538 -0.000052 df Au 10.986526 17.719920 10.153814 -0.002748 -0.000030 -0.000266 df S 8.975012 15.819715 6.547182 0.000192 -0.000074 -0.000217 df S 13.015943 28.175831 19.707487 0.000286 -0.000051 0.000027 df Au 10.319328 11.951570 18.321705 -0.000130 0.000525 0.000226 df Au 10.832974 12.040385 7.912186 -0.000082 0.000024 0.000183 df Au 17.099886 29.566990 18.701050 0.000086 -0.000152 0.000217 df Au 17.093710 29.402231 7.996144 -0.000049 0.000524 -0.000254 df Au 28.933304 14.951024 18.725714 0.000040 -0.000072 -0.000008 df Au 29.033363 15.402407 8.274846 0.000065 0.000293 -0.000181 df Au 19.844376 9.874050 7.024856 -0.001434 -0.001560 -0.001597 df S 21.822360 6.304578 8.805980 0.000846 0.001008 0.001079 df Au 20.825984 6.579442 13.121144 -0.000190 -0.000032 0.000030 df Au 20.653010 9.958931 19.355963 0.001739 -0.000459 0.000458 df S 20.078995 5.963970 17.451220 -0.000245 -0.000125 -0.000157 df Au 26.393696 24.099345 7.159264 0.000754 -0.000223 -0.000328 df S 28.462383 27.649640 8.872978 -0.000306 0.000229 0.000194 df Au 28.649208 26.726304 13.210618 0.000202 -0.000181 -0.000134 df Au 25.628086 25.014709 19.441148 -0.000424 0.002230 0.000778 df S 29.417003 26.458648 17.576099 0.000140 -0.001205 -0.000351 df Au 10.725388 22.700121 6.965426 -0.000662 0.002010 -0.001459 df S 6.613967 22.735293 8.687790 0.000240 -0.000972 0.000743 df Au 7.235370 23.375500 13.038253 0.000070 -0.000076 0.000061 df Au 10.098036 21.715135 19.293930 -0.001403 -0.001295 0.000487 df S 6.964866 24.254823 17.383338 0.000553 0.000599 -0.000056 df Au 18.897510 18.885305 13.382474 0.000002 -0.000364 0.001119 df C 5.634759 15.593578 7.485684 0.000008 -0.000133 0.000020 df C 13.569206 6.639307 6.291921 -0.000068 -0.000151 0.000237 df C 6.159893 16.077490 20.475515 -0.000165 -0.000009 -0.000500 df C 12.579456 6.083195 17.576278 -0.000051 0.000207 0.000182 df C 3.907055 22.857032 18.249980 0.000037 0.000209 -0.000039 df C 5.128857 25.695979 7.645907 0.000007 0.000098 -0.000183 df C 14.569589 19.596445 3.168999 0.000039 -0.000236 -0.000189 df C 14.966333 21.739103 23.239380 -0.000114 0.000074 -0.000312 df C 10.853457 30.533713 18.342953 0.000010 -0.000058 -0.000053 df C 22.737760 31.190304 20.829569 0.000162 -0.000214 -0.000121 df C 22.811209 32.062545 7.597114 -0.000084 -0.000033 -0.000039 df C 11.052193 29.798907 6.377256 -0.000023 0.000253 -0.000104 df C 21.872610 22.346028 3.271853 0.000437 0.000297 0.000174 df C 31.772784 27.496224 7.848767 -0.000233 0.000031 0.000092 df C 29.724325 29.794879 18.494133 0.000058 0.000279 -0.000030 df C 23.175962 20.731940 23.335700 -0.000221 -0.000206 0.000441 df C 32.896432 19.876322 18.471210 0.000078 -0.000083 0.000001 df C 27.476167 9.261381 20.789038 0.000079 -0.000066 -0.000263 df C 28.458816 9.133500 7.581609 0.000002 -0.000267 0.000087 df C 32.546620 20.390127 6.892897 -0.000228 -0.000072 0.000141 df C 20.682804 14.737499 3.203448 0.000284 0.000238 -0.000126 df C 20.025107 3.529764 7.745396 -0.000189 -0.000234 -0.000170 df C 22.803642 4.047500 18.418760 -0.000564 0.000135 -0.000263 df C 18.106348 14.145568 23.263857 0.000300 0.000026 -0.000282 df H 4.713797 14.210311 6.245520 0.000037 0.000033 0.000035 df H 4.799160 17.472588 7.220733 0.000008 0.000045 -0.000007 df H 5.449187 15.013216 9.464078 0.000015 -0.000027 -0.000022 df H 11.870991 6.312555 5.148674 0.000131 -0.000001 0.000046 df H 14.419531 4.820075 6.801984 -0.000078 0.000063 -0.000096 df H 14.936208 7.783152 5.236968 0.000028 0.000088 -0.000031 df H 7.782004 16.634825 21.632963 0.000019 -0.000013 0.000098 df H 5.097429 14.562522 21.412617 -0.000082 0.000018 0.000040 df H 4.926588 17.713697 20.177567 0.000085 0.000066 0.000109 df H 14.238616 4.839381 17.606363 0.000027 -0.000005 -0.000032 df H 12.061196 6.514356 15.618363 0.000031 -0.000061 -0.000087 df H 10.991062 5.180043 18.558011 0.000074 -0.000023 0.000005 df H 3.724213 22.957417 20.312980 0.000085 0.000039 0.000009 df H 3.775669 20.896021 17.604657 -0.000038 -0.000025 0.000040 df H 2.419761 23.990463 17.354447 0.000025 -0.000049 0.000039 df H 3.207872 25.741972 8.425370 -0.000056 -0.000062 0.000012 df H 5.055959 25.679638 5.575030 0.000037 -0.000065 0.000077 df H 6.200608 27.331832 8.313503 -0.000037 -0.000117 -0.000005 df H 13.942622 17.983473 4.302317 0.000014 -0.000064 -0.000019 df H 16.471692 19.230411 2.433540 -0.000028 -0.000036 0.000158 df H 13.258229 19.917450 1.595826 -0.000017 0.000023 0.000008 df H 15.585684 23.279850 22.007475 0.000012 -0.000177 0.000062 df H 16.627053 20.802077 24.053212 -0.000010 0.000003 0.000011 df H 13.760204 22.474573 24.756808 0.000031 -0.000057 0.000040 df H 10.893527 32.214854 19.557075 -0.000028 0.000040 0.000075 df H 8.961244 29.688078 18.346702 0.000037 0.000010 0.000012 df H 11.399060 31.029001 16.407971 -0.000028 -0.000004 -0.000082 df H 21.823660 32.710375 21.903990 -0.000078 -0.000011 -0.000034 df H 24.730205 31.663341 20.511331 0.000019 0.000091 0.000010 df H 22.597131 29.403912 21.863738 -0.000097 0.000092 0.000117 df H 22.302864 32.607526 9.528200 -0.000034 0.000057 -0.000014 df H 22.180122 33.512499 6.255995 -0.000055 -0.000012 0.000046 df H 24.861834 31.790384 7.459169 0.000027 -0.000022 -0.000036 df H 9.054527 30.009180 6.888007 0.000069 -0.000177 0.000052 df H 11.323370 28.046314 5.307609 -0.000003 0.000133 -0.000089 df H 11.651883 31.429103 5.246113 -0.000036 -0.000205 0.000071 df H 20.616819 20.893505 2.490514 -0.000279 0.000031 -0.000023 df H 22.827340 23.345965 1.727418 -0.000089 -0.000150 -0.000031 df H 20.761875 23.674494 4.403037 -0.000177 -0.000189 -0.000076 df H 31.810119 27.577359 5.777803 0.000045 -0.000008 -0.000077 df H 32.672227 25.757499 8.509191 0.000012 0.000015 -0.000093 df H 32.748448 29.144979 8.640365 -0.000046 0.000013 -0.000010 df H 28.109140 30.901601 17.825237 0.000026 -0.000128 0.000101 df H 31.475166 30.520933 17.652091 0.000067 -0.000050 -0.000005 df H 29.850884 29.875713 20.562253 0.000101 -0.000136 0.000058 df H 21.526470 19.826730 24.207394 -0.000033 0.000056 -0.000189 df H 24.485985 21.386887 24.802241 0.000250 -0.000048 -0.000126 df H 24.123449 19.378418 22.089552 0.000072 -0.000114 -0.000059 df H 33.134521 21.933384 18.580974 -0.000016 0.000021 0.000005 df H 32.990561 19.263400 16.496356 -0.000033 0.000092 0.000028 df H 34.354621 18.923377 19.595888 -0.000015 0.000031 -0.000009 df H 26.963114 7.279967 20.463771 0.000064 -0.000037 0.000073 df H 25.934760 10.227858 21.774678 -0.000059 0.000029 0.000003 df H 29.213325 9.354619 21.917387 0.000034 0.000137 0.000141 df H 29.077717 9.174324 9.555628 0.000030 0.000041 -0.000074 df H 30.099295 9.036167 6.316743 -0.000043 0.000042 0.000008 df H 27.206361 7.512420 7.268876 0.000037 0.000025 -0.000036 df H 33.775088 21.953041 7.479117 0.000059 -0.000020 -0.000062 df H 30.949741 21.119523 5.792724 0.000003 0.000063 -0.000024 df H 33.643373 19.043439 5.759805 0.000031 -0.000044 -0.000077 df H 22.388324 14.982920 4.346406 -0.000121 -0.000213 -0.000104 df H 20.066172 16.572629 2.466203 0.000023 -0.000026 0.000190 df H 21.058970 13.442234 1.629117 -0.000073 0.000071 -0.000001 df H 18.059346 3.636634 8.373179 0.000101 0.000023 0.000074 df H 20.930617 1.849870 8.555671 -0.000017 0.000076 -0.000044 df H 20.117445 3.455594 5.676114 0.000071 -0.000037 -0.000003 df H 24.574812 4.879569 17.746750 0.000016 -0.000012 0.000006 df H 22.560608 2.152349 17.612861 -0.000092 -0.000007 0.000107 df H 22.801098 3.938525 20.489212 0.000068 0.000126 -0.000001 df H 18.092406 16.033840 24.117993 -0.000023 -0.000023 0.000041 df H 18.005026 12.700741 24.748194 -0.000002 0.000005 0.000081 df H 16.498979 13.958578 21.973823 0.000015 0.000066 -0.000032 df binding energy -20.8381905Ha -567.03626eV -13076.423kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8045036Ha Electrostatic = -0.2902838Ha Exchange-correlation = 7.3445590Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938845Ha ===================== Total DFT-D energy = -18979.0206006Ha Total Energy Binding E Time Iter Ef -18979.020601Ha -20.8381905Ha 33.6m 15 Df binding energy extrapolated to T=0K -20.8381905 Ha -567.03626 eV Evaluating last optimization step: Predicted energy change = -0.000157 Ha Actual energy change = -0.000190 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320494 9.819999 9.396383 2 S 6.967082 10.236610 11.372934 3 Au 8.948945 11.216121 4.706059 4 S 7.798893 11.909257 2.676489 5 Au 9.513065 12.878451 7.078514 6 Au 11.630068 14.294857 8.296251 7 Au 7.035816 13.508599 5.815899 8 Au 7.732500 8.147746 7.037405 9 Au 5.418452 9.340305 8.180946 10 Au 8.477709 5.675232 5.803575 11 Au 12.316807 11.902816 7.141285 12 Au 14.248173 10.723882 8.758199 13 Au 11.565195 13.975477 5.477926 14 Au 14.549096 10.863483 5.960919 15 Au 7.217313 11.067873 7.043779 16 S 3.782599 7.881317 9.188142 17 S 16.650091 9.938857 5.173337 18 Au 12.734742 8.995481 7.136729 19 Au 10.623832 11.484232 9.440655 20 S 11.653379 12.435089 11.421823 21 Au 11.650821 10.337959 4.766403 22 S 12.847624 10.968467 2.741291 23 Au 12.852749 6.420109 8.294680 24 S 11.279614 15.374484 3.547124 25 S 11.204105 16.410599 9.383391 26 Au 10.468726 7.047252 7.097075 27 S 14.886939 5.670326 9.367052 28 Au 12.670583 6.703512 5.471712 29 S 14.104612 6.345167 3.579920 30 S 15.769183 10.127723 10.517776 31 Au 8.439726 5.940750 8.619366 32 S 7.110790 4.740504 10.230934 33 S 6.677685 4.347100 4.888987 34 S 6.820353 15.756733 4.935961 35 Au 10.922815 8.670376 9.448487 36 S 11.180707 7.291238 11.429840 37 Au 9.531361 8.446487 4.715328 38 S 9.554746 7.113228 2.679303 39 Au 7.202779 13.354831 8.622972 40 Au 5.813819 9.376978 5.373167 41 S 4.749372 8.371433 3.464620 42 S 6.887740 14.910008 10.428753 43 Au 5.460753 6.324499 9.695429 44 Au 5.732563 6.371497 4.186949 45 Au 9.048870 15.646177 9.896170 46 Au 9.045602 15.558990 4.231377 47 Au 15.310845 7.911741 9.909221 48 Au 15.363794 8.150603 4.378860 49 Au 10.501191 5.225122 3.717394 50 S 11.547896 3.336239 4.659924 51 Au 11.020636 3.481691 6.943410 52 Au 10.929102 5.270039 10.242734 53 S 10.625347 3.155997 9.234788 54 Au 13.966942 12.752824 3.788519 55 S 15.061645 14.631560 4.695378 56 Au 15.160508 14.142951 6.990758 57 Au 13.561799 13.237214 10.287812 58 S 15.566807 14.001313 9.300871 59 Au 5.675631 12.012386 3.685945 60 S 3.499961 12.030999 4.597381 61 Au 3.828793 12.369782 6.899546 62 Au 5.343651 11.491155 10.209908 63 S 3.685648 12.835100 9.198866 64 Au 10.000131 9.993673 7.081700 65 C 2.981786 8.251766 3.961253 66 C 7.180515 3.513370 3.329541 67 C 3.259675 8.507841 10.835176 68 C 6.656762 3.219088 9.300966 69 C 2.067525 12.095420 9.657474 70 C 2.714074 13.597726 4.046040 71 C 7.709895 10.369992 1.676962 72 C 7.919842 11.503838 12.297750 73 C 5.743402 16.157745 9.706672 74 C 12.032304 16.505198 11.022533 75 C 12.071172 16.966768 4.020220 76 C 5.848569 15.768902 3.374698 77 C 11.574487 11.825009 1.731390 78 C 16.813433 14.550375 4.153389 79 C 15.729435 15.766771 9.786674 80 C 12.264191 10.970870 12.348721 81 C 17.408042 10.518096 9.774544 82 C 14.539761 4.900912 11.001085 83 C 15.059757 4.833240 4.012015 84 C 17.222930 10.789991 3.647564 85 C 10.944868 7.798749 1.695192 86 C 10.596830 1.867871 4.098687 87 C 12.067167 2.141845 9.746788 88 C 9.581467 7.485512 12.310703 89 H 2.494434 7.519773 3.304987 90 H 2.539606 9.246095 3.821047 91 H 2.883585 7.944652 5.008175 92 H 6.281858 3.340460 2.724561 93 H 7.630487 2.550674 3.599455 94 H 7.903901 4.118667 2.771284 95 H 4.118059 8.802770 11.447671 96 H 2.697443 7.706155 11.331069 97 H 2.607038 9.373685 10.677509 98 H 7.534751 2.560890 9.316886 99 H 6.382510 3.447249 8.264882 100 H 5.816220 2.741161 9.820477 101 H 1.970769 12.148542 10.749166 102 H 1.997998 11.057698 9.315983 103 H 1.280483 12.695206 9.183578 104 H 1.697533 13.622065 4.458514 105 H 2.675498 13.589079 2.950179 106 H 3.281221 14.463383 4.399316 107 H 7.378118 9.516444 2.276688 108 H 8.716444 10.176295 1.287774 109 H 7.015953 10.539861 0.844475 110 H 8.247589 12.319166 11.645854 111 H 8.798657 11.007985 12.728412 112 H 7.281586 11.893032 13.100739 113 H 5.764606 17.047366 10.349158 114 H 4.742086 15.710254 9.708657 115 H 6.032123 16.419840 8.682724 116 H 11.548583 17.309585 11.591092 117 H 13.086661 16.755519 10.854129 118 H 11.957887 15.559880 11.569792 119 H 11.802167 17.255160 5.042106 120 H 11.737215 17.734051 3.310530 121 H 13.156316 16.822747 3.947222 122 H 4.791449 15.880174 3.644976 123 H 5.992069 14.841470 2.808666 124 H 6.165911 16.631565 2.776123 125 H 10.909951 11.056367 1.317923 126 H 12.079708 12.354152 0.914110 127 H 10.986711 12.528003 2.329987 128 H 16.833190 14.593310 3.057482 129 H 17.289398 13.630281 4.502870 130 H 17.329732 15.422859 4.572284 131 H 14.874717 16.352423 9.432709 132 H 16.655941 16.150982 9.341084 133 H 15.796407 15.809546 10.881076 134 H 11.391317 10.491854 12.810001 135 H 12.957425 11.317453 13.124781 136 H 12.765579 10.254617 11.689288 137 H 17.534034 11.606647 9.832628 138 H 17.457853 10.193752 8.729496 139 H 18.179682 10.013820 10.369698 140 H 14.268266 3.852393 10.828961 141 H 13.724084 5.412349 11.522663 142 H 15.459026 4.950251 11.598182 143 H 15.387265 4.854843 5.056621 144 H 15.927861 4.781734 3.342676 145 H 14.396986 3.975401 3.846523 146 H 17.873007 11.617049 3.957778 147 H 16.377898 11.175970 3.065378 148 H 17.803306 10.077354 3.047958 149 H 11.847391 7.928620 2.300019 150 H 10.618561 8.769858 1.305058 151 H 11.143927 7.113324 0.862091 152 H 9.556594 1.924424 4.430896 153 H 11.076005 0.978909 4.527466 154 H 10.645693 1.828622 3.003670 155 H 13.004430 2.582157 9.391176 156 H 11.938560 1.138974 9.320325 157 H 12.065822 2.084178 10.842424 158 H 9.574089 8.484743 12.762692 159 H 9.527850 6.720943 13.096181 160 H 8.730884 7.386561 11.628046 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.292E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.047447 Norm of Displacement of Cartesian Coordinates: 0.117219 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 75 -18979.0206006 -0.0001903 0.000471 0.028852 Step 75 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.190292E-03 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.470730E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.288516E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626750Ha -20.4443396Ha 1.46E-02 33.7m 1 Ef -18978.619828Ha -20.4374176Ha 1.14E-02 33.7m 2 Ef -18978.627639Ha -20.4452291Ha 2.49E-03 33.7m 3 Ef -18978.626933Ha -20.4445230Ha 1.21E-03 33.7m 4 Ef -18978.626828Ha -20.4444175Ha 8.33E-04 33.8m 5 Ef -18978.626789Ha -20.4443786Ha 5.72E-04 33.8m 6 Ef -18978.626785Ha -20.4443754Ha 9.09E-05 33.8m 7 Ef -18978.626806Ha -20.4443963Ha 3.75E-05 33.8m 8 Ef -18978.626810Ha -20.4444001Ha 1.85E-05 33.8m 9 Ef -18978.626812Ha -20.4444016Ha 1.06E-05 33.9m 10 Ef -18978.626813Ha -20.4444030Ha 4.50E-06 33.9m 11 Ef -18978.626814Ha -20.4444039Ha 2.12E-06 33.9m 12 Ef -18978.626814Ha -20.4444044Ha 9.13E-07 33.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17051Ha -4.640eV Energy of Lowest Unoccupied Molecular Orbital: -0.11487Ha -3.126eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.724382 18.558208 17.757452 -0.000244 -0.000248 -0.000504 df S 13.165400 19.346802 21.493828 0.000745 0.000917 0.000045 df Au 16.909837 21.190979 8.892796 0.000477 -0.000018 -0.000118 df S 14.736455 22.500726 5.056627 -0.000118 -0.000684 0.000931 df Au 17.976768 24.334273 13.377819 -0.000043 0.000707 -0.000234 df Au 21.979312 27.010883 15.678253 -0.001053 -0.002595 -0.000210 df Au 13.291918 25.526414 10.994010 0.001048 -0.002902 -0.000494 df Au 14.616531 15.393430 13.299046 -0.000482 -0.000299 0.000067 df Au 10.246481 17.640195 15.460869 0.001606 0.001052 0.000121 df Au 16.025160 10.722108 10.968826 0.001672 0.001593 -0.000695 df Au 23.276297 22.492450 13.495547 -0.000897 -0.001124 0.000535 df Au 26.926081 20.264883 16.551288 0.003804 0.001061 0.000307 df Au 21.854593 26.410382 10.352842 0.000905 0.002759 -0.000176 df Au 27.494950 20.528712 11.263542 -0.002896 0.000458 -0.000850 df Au 13.639006 20.912383 13.310690 0.002069 -0.000974 0.000471 df S 7.131385 14.912256 17.367627 0.000212 0.000263 0.000319 df S 31.464356 18.782557 9.772677 -0.000148 -0.000434 0.000183 df Au 24.066433 16.998047 13.486174 0.000152 0.000355 -0.000079 df Au 20.077648 21.699156 17.840645 -0.000043 -0.000148 -0.000024 df S 22.025719 23.493477 21.584883 0.000154 -0.000849 -0.000815 df Au 22.017336 19.536650 9.006074 0.000051 -0.000436 0.000128 df S 24.280643 20.725683 5.179486 -0.000231 0.000106 0.000060 df Au 24.290695 12.132763 15.675529 -0.001790 0.002098 0.000202 df S 21.311791 29.056427 6.706547 0.000235 -0.000066 -0.000022 df S 21.171530 31.008729 17.731947 -0.000153 0.000067 0.000201 df Au 19.785414 13.315125 13.411758 0.000001 0.001159 -0.000047 df S 28.134742 10.719104 17.702150 -0.000187 0.000039 0.000229 df Au 23.946238 12.668068 10.338915 0.001781 -0.002706 -0.000454 df S 26.652961 11.991417 6.760599 0.000009 0.000169 0.000010 df S 29.801094 19.140964 19.876615 -0.000348 -0.000294 0.000039 df Au 15.951665 11.224010 16.290095 -0.000563 -0.002208 -0.000302 df S 13.419091 8.966629 19.325408 -0.000197 -0.001304 0.000220 df S 12.624985 8.210629 9.241501 -0.000342 0.000540 -0.000131 df S 12.881943 29.773945 9.328791 0.000465 -0.000043 0.000415 df Au 20.641272 16.381930 17.855891 0.000286 0.000480 0.000081 df S 21.130740 13.775699 21.603107 -0.001090 -0.000105 -0.000068 df Au 18.018037 15.958983 8.909871 -0.000491 0.000693 -0.000114 df S 18.055435 13.439790 5.061986 0.000764 0.000415 0.001115 df Au 13.612698 25.233553 16.298099 -0.002689 0.002556 0.000017 df Au 10.990036 17.715631 10.152627 -0.002773 -0.000048 -0.000363 df S 8.978921 15.812014 6.548462 0.000267 -0.000186 -0.000155 df S 13.016639 28.170041 19.712292 0.000281 -0.000105 0.000006 df Au 10.305820 11.967554 18.316785 -0.000109 0.000646 0.000260 df Au 10.836418 12.033666 7.913313 -0.000092 0.000035 0.000161 df Au 17.099543 29.563116 18.703702 0.000070 -0.000145 0.000218 df Au 17.089378 29.403695 8.000008 -0.000031 0.000565 -0.000275 df Au 28.936207 14.953196 18.728300 0.000016 -0.000108 -0.000008 df Au 29.029616 15.405710 8.270155 0.000006 0.000260 -0.000151 df Au 19.846775 9.873099 7.023237 -0.001411 -0.001550 -0.001566 df S 21.825278 6.304498 8.804889 0.000848 0.001084 0.001141 df Au 20.825245 6.583355 13.118499 -0.000171 -0.000057 0.000075 df Au 20.651636 9.959803 19.355348 0.001748 -0.000410 0.000429 df S 20.074638 5.967063 17.446990 -0.000176 -0.000175 -0.000198 df Au 26.393877 24.099308 7.158568 0.000788 -0.000201 -0.000343 df S 28.461069 27.650042 8.873356 -0.000320 0.000243 0.000189 df Au 28.647987 26.727744 13.211221 0.000236 -0.000205 -0.000151 df Au 25.630266 25.012976 19.442260 -0.000436 0.002169 0.000804 df S 29.416867 26.462103 17.576525 0.000123 -0.001204 -0.000372 df Au 10.725293 22.698739 6.965299 -0.000649 0.002068 -0.001436 df S 6.613622 22.735451 8.685736 0.000300 -0.000992 0.000743 df Au 7.236003 23.375148 13.035732 0.000025 -0.000118 0.000084 df Au 10.099321 21.715050 19.291454 -0.001376 -0.001307 0.000472 df S 6.965954 24.254440 17.380528 0.000521 0.000611 -0.000030 df Au 18.898725 18.883525 13.382350 -0.000014 -0.000354 0.001128 df C 5.638458 15.588255 7.486970 0.000009 -0.000105 0.000019 df C 13.573291 6.632075 6.296339 -0.000047 -0.000100 0.000333 df C 6.160238 16.093101 20.485834 -0.000102 -0.000110 -0.000608 df C 12.556478 6.097944 17.561404 -0.000015 0.000358 0.000212 df C 3.907713 22.856176 18.243239 0.000121 0.000232 -0.000050 df C 5.130718 25.698260 7.645716 -0.000033 0.000122 -0.000175 df C 14.567015 19.591631 3.167850 0.000006 -0.000296 -0.000259 df C 14.965605 21.741471 23.240669 -0.000202 -0.000009 -0.000365 df C 10.852375 30.527820 18.350198 0.000021 -0.000021 -0.000061 df C 22.738724 31.187821 20.828246 0.000198 -0.000255 -0.000169 df C 22.807118 32.064750 7.602931 -0.000083 -0.000096 -0.000040 df C 11.050605 29.793216 6.374885 -0.000050 0.000241 -0.000098 df C 21.874311 22.342669 3.270400 0.000500 0.000315 0.000146 df C 31.772177 27.494020 7.852181 -0.000280 0.000031 0.000101 df C 29.723035 29.798741 18.494492 0.000098 0.000354 -0.000007 df C 23.183005 20.725623 23.334415 -0.000175 -0.000323 0.000549 df C 32.897611 19.881285 18.472832 0.000076 -0.000072 0.000043 df C 27.479060 9.261392 20.788005 0.000098 -0.000082 -0.000296 df C 28.465046 9.139047 7.580330 0.000076 -0.000299 0.000140 df C 32.548132 20.392687 6.891228 -0.000219 -0.000090 0.000182 df C 20.679882 14.734895 3.197513 0.000302 0.000280 -0.000188 df C 20.027532 3.528109 7.747211 -0.000265 -0.000305 -0.000240 df C 22.798917 4.050991 18.413674 -0.000726 0.000260 -0.000373 df C 18.110588 14.144226 23.269374 0.000443 -0.000006 -0.000357 df H 4.716926 14.204026 6.248250 0.000029 0.000029 0.000027 df H 4.803431 17.467184 7.219972 0.000003 0.000027 -0.000001 df H 5.452404 15.010227 9.466035 0.000010 -0.000023 -0.000014 df H 11.874044 6.303221 5.154917 0.000099 -0.000001 0.000019 df H 14.424816 4.813827 6.807992 -0.000061 0.000051 -0.000079 df H 14.938510 7.774966 5.238068 0.000003 0.000078 -0.000047 df H 7.788335 16.642586 21.638571 0.000024 -0.000018 0.000109 df H 5.096482 14.579479 21.423648 -0.000075 0.000014 0.000038 df H 4.931040 17.733892 20.196004 0.000106 0.000058 0.000096 df H 14.211203 4.848260 17.593495 0.000025 -0.000021 -0.000033 df H 12.044785 6.533908 15.602840 0.000034 -0.000063 -0.000083 df H 10.962211 5.197891 18.536796 0.000061 -0.000050 0.000014 df H 3.721588 22.955436 20.306052 0.000067 0.000027 0.000014 df H 3.776713 20.895595 17.596415 -0.000044 -0.000023 0.000030 df H 2.421540 23.990094 17.346317 0.000020 -0.000044 0.000020 df H 3.210531 25.746280 8.426844 -0.000043 -0.000050 0.000006 df H 5.056034 25.682506 5.574872 0.000028 -0.000069 0.000074 df H 6.205102 27.332620 8.312935 -0.000015 -0.000094 -0.000005 df H 13.942480 17.978716 4.302467 0.000025 -0.000039 -0.000007 df H 16.468549 19.226843 2.430174 -0.000015 -0.000032 0.000157 df H 13.253506 19.911941 1.596381 -0.000011 0.000023 0.000019 df H 15.586010 23.281819 22.008602 0.000036 -0.000142 0.000050 df H 16.625996 20.804619 24.055594 0.000001 0.000007 0.000032 df H 13.759690 22.478102 24.757756 0.000049 -0.000056 0.000062 df H 10.892413 32.208291 19.565132 -0.000034 0.000022 0.000061 df H 8.960445 29.681456 18.354485 0.000020 0.000009 0.000016 df H 11.396801 31.024206 16.415233 -0.000031 -0.000012 -0.000062 df H 21.824245 32.706251 21.904797 -0.000067 -0.000006 0.000000 df H 24.730299 31.663401 20.508633 -0.000000 0.000117 0.000007 df H 22.600490 29.400668 21.861409 -0.000127 0.000097 0.000113 df H 22.298356 32.608284 9.534332 -0.000037 0.000056 -0.000012 df H 22.176103 33.515780 6.262874 -0.000047 0.000004 0.000038 df H 24.857867 31.793578 7.465054 0.000021 0.000002 -0.000036 df H 9.052002 30.005167 6.881158 0.000047 -0.000195 0.000042 df H 11.323328 28.038437 5.309102 0.000008 0.000102 -0.000085 df H 11.653622 31.421235 5.242132 -0.000010 -0.000164 0.000049 df H 20.620375 20.888681 2.488719 -0.000277 0.000018 -0.000002 df H 22.828334 23.343957 1.726366 -0.000076 -0.000155 -0.000053 df H 20.761360 23.669064 4.402077 -0.000216 -0.000197 -0.000026 df H 31.811530 27.573702 5.781248 0.000040 -0.000011 -0.000059 df H 32.669766 25.755104 8.514664 0.000019 0.000005 -0.000083 df H 32.748830 29.142393 8.643454 -0.000019 0.000007 -0.000011 df H 28.108820 30.905363 17.823166 0.000028 -0.000132 0.000105 df H 31.475212 30.523895 17.654576 0.000066 -0.000070 0.000002 df H 29.846496 29.879753 20.562702 0.000080 -0.000135 0.000041 df H 21.534377 19.816524 24.203391 -0.000019 0.000051 -0.000210 df H 24.490897 21.381584 24.802231 0.000232 -0.000028 -0.000152 df H 24.133746 19.376046 22.086678 0.000065 -0.000073 -0.000061 df H 33.133018 21.938767 18.580912 -0.000024 0.000029 -0.000008 df H 32.993391 19.266633 16.498548 -0.000035 0.000081 0.000017 df H 34.356421 18.931067 19.598966 -0.000020 0.000041 -0.000007 df H 26.961089 7.281735 20.459910 0.000046 -0.000026 0.000057 df H 25.941426 10.229484 21.777839 -0.000033 0.000035 0.000022 df H 29.217924 9.348718 21.914108 0.000011 0.000139 0.000125 df H 29.085221 9.184358 9.553842 0.000040 0.000059 -0.000064 df H 30.104774 9.043317 6.314377 -0.000041 0.000038 0.000000 df H 27.215661 7.515047 7.270566 0.000024 0.000044 -0.000043 df H 33.775432 21.956031 7.478807 0.000069 -0.000006 -0.000062 df H 30.951832 21.121650 5.789900 0.000004 0.000059 -0.000028 df H 33.646540 19.047043 5.758552 0.000028 -0.000029 -0.000069 df H 22.384662 14.988249 4.340069 -0.000088 -0.000214 -0.000088 df H 20.059275 16.566186 2.453948 0.000019 -0.000026 0.000178 df H 21.058974 13.435250 1.627444 -0.000082 0.000059 -0.000004 df H 18.061756 3.636402 8.374641 0.000094 0.000024 0.000096 df H 20.932602 1.849564 8.560910 -0.000014 0.000074 -0.000011 df H 20.120955 3.451080 5.678124 0.000086 -0.000027 0.000006 df H 24.571231 4.887285 17.749928 0.000045 -0.000008 0.000059 df H 22.561257 2.158423 17.599896 -0.000046 -0.000009 0.000088 df H 22.791766 3.933555 20.483844 0.000095 0.000102 0.000020 df H 18.097795 16.032446 24.123809 -0.000033 -0.000020 0.000058 df H 18.009079 12.699774 24.754100 -0.000017 0.000016 0.000092 df H 16.501644 13.958334 21.981054 -0.000003 0.000068 -0.000012 df binding energy -20.8382382Ha -567.03755eV -13076.453kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8103490Ha Electrostatic = -0.2844613Ha Exchange-correlation = 7.3444835Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938338Ha ===================== Total DFT-D energy = -18979.0206482Ha Total Energy Binding E Time Iter Ef -18979.020648Ha -20.8382382Ha 34.0m 14 Df binding energy extrapolated to T=0K -20.8382382 Ha -567.03755 eV Evaluating last optimization step: Predicted energy change = -0.292E-04 Ha Actual energy change = -0.477E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320985 9.820581 9.396839 2 S 6.966830 10.237887 11.374044 3 Au 8.948301 11.213783 4.705865 4 S 7.798196 11.906871 2.675852 5 Au 9.512896 12.877143 7.079237 6 Au 11.630951 14.293544 8.296574 7 Au 7.033780 13.507997 5.817780 8 Au 7.734735 8.145853 7.037552 9 Au 5.422204 9.334789 8.181540 10 Au 8.480149 5.673895 5.804453 11 Au 12.317286 11.902492 7.141536 12 Au 14.248668 10.723714 8.758564 13 Au 11.564952 13.975773 5.478488 14 Au 14.549701 10.863326 5.960410 15 Au 7.217451 11.066357 7.043714 16 S 3.773766 7.891226 9.190552 17 S 16.650220 9.939301 5.171478 18 Au 12.735408 8.994979 7.136576 19 Au 10.624634 11.482699 9.440863 20 S 11.655509 12.432212 11.422228 21 Au 11.651073 10.338350 4.765809 22 S 12.848763 10.967559 2.740866 23 Au 12.854082 6.420381 8.295133 24 S 11.277714 15.375999 3.548952 25 S 11.203491 16.409112 9.383343 26 Au 10.469990 7.046061 7.097196 27 S 14.888265 5.672306 9.367574 28 Au 12.671803 6.703653 5.471118 29 S 14.104139 6.345585 3.577555 30 S 15.770060 10.128962 10.518252 31 Au 8.441257 5.939490 8.620347 32 S 7.101077 4.744936 10.226565 33 S 6.680854 4.344878 4.890392 34 S 6.816831 15.755693 4.936583 35 Au 10.922891 8.668944 9.448931 36 S 11.181906 7.289786 11.431872 37 Au 9.534734 8.445130 4.714901 38 S 9.554525 7.112031 2.678688 39 Au 7.203529 13.353021 8.624583 40 Au 5.815677 9.374708 5.372539 41 S 4.751440 8.367357 3.465297 42 S 6.888109 14.906944 10.431296 43 Au 5.453605 6.332957 9.692825 44 Au 5.734386 6.367942 4.187545 45 Au 9.048688 15.644127 9.897573 46 Au 9.043309 15.559765 4.233422 47 Au 15.312381 7.912890 9.910589 48 Au 15.361811 8.152351 4.376377 49 Au 10.502461 5.224619 3.716537 50 S 11.549440 3.336197 4.659347 51 Au 11.020245 3.483761 6.942011 52 Au 10.928375 5.270501 10.242409 53 S 10.623041 3.157634 9.232550 54 Au 13.967038 12.752805 3.788151 55 S 15.060949 14.631772 4.695578 56 Au 15.159862 14.143713 6.991077 57 Au 13.562953 13.236297 10.288401 58 S 15.566736 14.003142 9.301097 59 Au 5.675581 12.011656 3.685878 60 S 3.499778 12.031083 4.596294 61 Au 3.829128 12.369596 6.898212 62 Au 5.344331 11.491110 10.208598 63 S 3.686224 12.834897 9.197379 64 Au 10.000775 9.992731 7.081635 65 C 2.983743 8.248949 3.961934 66 C 7.182677 3.509543 3.331879 67 C 3.259858 8.516102 10.840637 68 C 6.644602 3.226893 9.293095 69 C 2.067872 12.094967 9.653906 70 C 2.715059 13.598934 4.045938 71 C 7.708532 10.367445 1.676354 72 C 7.919457 11.505091 12.298433 73 C 5.742830 16.154627 9.710506 74 C 12.032815 16.503884 11.021833 75 C 12.069007 16.967935 4.023298 76 C 5.847729 15.765891 3.373444 77 C 11.575387 11.823231 1.730621 78 C 16.813112 14.549209 4.155195 79 C 15.728753 15.768815 9.786863 80 C 12.267918 10.967528 12.348040 81 C 17.408666 10.520723 9.775402 82 C 14.541293 4.900917 11.000538 83 C 15.063054 4.836175 4.011338 84 C 17.223730 10.791345 3.646681 85 C 10.943322 7.797371 1.692051 86 C 10.598114 1.866995 4.099648 87 C 12.064668 2.143692 9.744097 88 C 9.583710 7.484802 12.313622 89 H 2.496090 7.516447 3.306432 90 H 2.541866 9.243236 3.820644 91 H 2.885288 7.943070 5.009210 92 H 6.283474 3.335521 2.727864 93 H 7.633284 2.547367 3.602634 94 H 7.905119 4.114335 2.771866 95 H 4.121409 8.806877 11.450639 96 H 2.696942 7.715128 11.336906 97 H 2.609394 9.384372 10.687265 98 H 7.520245 2.565588 9.310077 99 H 6.373825 3.457595 8.256667 100 H 5.800952 2.750605 9.809250 101 H 1.969380 12.147494 10.745500 102 H 1.998550 11.057472 9.311622 103 H 1.281424 12.695011 9.179275 104 H 1.698940 13.624344 4.459294 105 H 2.675538 13.590597 2.950095 106 H 3.283599 14.463800 4.399016 107 H 7.378043 9.513927 2.276768 108 H 8.714781 10.174407 1.285993 109 H 7.013453 10.536945 0.844768 110 H 8.247762 12.320208 11.646450 111 H 8.798098 11.009330 12.729672 112 H 7.281314 11.894899 13.101240 113 H 5.764017 17.043894 10.353422 114 H 4.741663 15.706750 9.712775 115 H 6.030928 16.417303 8.686567 116 H 11.548893 17.307403 11.591519 117 H 13.086710 16.755550 10.852701 118 H 11.959664 15.558163 11.568559 119 H 11.799782 17.255561 5.045351 120 H 11.735088 17.735787 3.314170 121 H 13.154217 16.824437 3.950336 122 H 4.790113 15.878051 3.641352 123 H 5.992047 14.837302 2.809456 124 H 6.166831 16.627402 2.774017 125 H 10.911833 11.053814 1.316973 126 H 12.080234 12.353090 0.913554 127 H 10.986439 12.525129 2.329479 128 H 16.833937 14.591375 3.059305 129 H 17.288095 13.629014 4.505766 130 H 17.329935 15.421490 4.573919 131 H 14.874547 16.354414 9.431613 132 H 16.655965 16.152550 9.342399 133 H 15.794085 15.811684 10.881313 134 H 11.395502 10.486453 12.807883 135 H 12.960024 11.314647 13.124776 136 H 12.771028 10.253362 11.687767 137 H 17.533238 11.609495 9.832595 138 H 17.459351 10.195463 8.730656 139 H 18.180635 10.017889 10.371326 140 H 14.267194 3.853328 10.826918 141 H 13.727611 5.413210 11.524336 142 H 15.461459 4.947129 11.596447 143 H 15.391236 4.860153 5.055676 144 H 15.930760 4.785517 3.341424 145 H 14.401908 3.976792 3.847418 146 H 17.873189 11.618631 3.957614 147 H 16.379004 11.177096 3.063883 148 H 17.804982 10.079261 3.047294 149 H 11.845453 7.931440 2.296666 150 H 10.614911 8.766448 1.298573 151 H 11.143929 7.109628 0.861206 152 H 9.557870 1.924301 4.431669 153 H 11.077056 0.978747 4.530238 154 H 10.647551 1.826233 3.004734 155 H 13.002536 2.586240 9.392857 156 H 11.938903 1.142188 9.313464 157 H 12.060883 2.081548 10.839583 158 H 9.576941 8.484005 12.765770 159 H 9.529994 6.720431 13.099306 160 H 8.732294 7.386432 11.631873 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.627E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.102596 Norm of Displacement of Cartesian Coordinates: 0.216362 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 76 -18979.0206482 -0.0000477 0.000440 0.048660 Step 76 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.476538E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.440400E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.486600E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626667Ha -20.4442570Ha 1.46E-02 34.1m 1 Ef -18978.620016Ha -20.4376057Ha 1.14E-02 34.1m 2 Ef -18978.627837Ha -20.4454265Ha 2.50E-03 34.1m 3 Ef -18978.627122Ha -20.4447116Ha 1.21E-03 34.1m 4 Ef -18978.627015Ha -20.4446052Ha 8.34E-04 34.2m 5 Ef -18978.626975Ha -20.4445648Ha 5.60E-04 34.2m 6 Ef -18978.626973Ha -20.4445631Ha 9.12E-05 34.2m 7 Ef -18978.626994Ha -20.4445837Ha 3.79E-05 34.2m 8 Ef -18978.626998Ha -20.4445878Ha 1.88E-05 34.2m 9 Ef -18978.626999Ha -20.4445893Ha 1.07E-05 34.3m 10 Ef -18978.627000Ha -20.4445902Ha 6.22E-06 34.3m 11 Ef -18978.627001Ha -20.4445912Ha 2.54E-06 34.3m 12 Ef -18978.627002Ha -20.4445917Ha 1.11E-06 34.3m 13 Ef -18978.627002Ha -20.4445919Ha 6.65E-07 34.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17061Ha -4.643eV Energy of Lowest Unoccupied Molecular Orbital: -0.11480Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.727150 18.561364 17.760201 -0.000078 -0.000104 -0.000605 df S 13.166974 19.353572 21.498647 0.000564 0.001003 0.000158 df Au 16.908466 21.181803 8.891645 0.000580 -0.000137 -0.000111 df S 14.739734 22.495698 5.053278 -0.000244 -0.000776 0.000800 df Au 17.976159 24.329258 13.380206 -0.000022 0.000621 -0.000043 df Au 21.983725 27.005379 15.678809 -0.000950 -0.002665 -0.000237 df Au 13.283082 25.524267 11.001204 0.000935 -0.002743 -0.000500 df Au 14.624871 15.386360 13.301187 -0.000505 -0.000431 0.000162 df Au 10.261167 17.618410 15.465478 0.001959 0.000695 0.000021 df Au 16.033651 10.717188 10.973996 0.001727 0.001791 -0.000531 df Au 23.278333 22.490795 13.495701 -0.000902 -0.000974 0.000649 df Au 26.929016 20.264010 16.550459 0.003809 0.001060 0.000366 df Au 21.853513 26.410150 10.353528 0.001000 0.002927 -0.000263 df Au 27.497061 20.526736 11.261817 -0.002800 0.000450 -0.000908 df Au 13.638832 20.907135 13.310942 0.002023 -0.000972 0.000434 df S 7.102310 14.940044 17.373930 -0.000263 0.000589 0.000279 df S 31.464729 18.782109 9.766163 -0.000107 -0.000305 0.000040 df Au 24.068218 16.995787 13.485542 0.000141 0.000186 -0.000089 df Au 20.079748 21.694646 17.842129 -0.000220 -0.000237 -0.000076 df S 22.029071 23.486945 21.588039 0.000249 -0.000810 -0.000817 df Au 22.016164 19.539432 9.003884 -0.000147 -0.000394 0.000021 df S 24.279075 20.727798 5.177643 -0.000312 0.000062 0.000047 df Au 24.295281 12.133763 15.677601 -0.001756 0.002072 0.000291 df S 21.303491 29.059355 6.712072 0.000301 -0.000079 -0.000041 df S 21.171796 31.002536 17.731435 -0.000096 -0.000012 0.000184 df Au 19.789561 13.310416 13.413596 -0.000190 0.001115 -0.000188 df S 28.140037 10.727111 17.703787 -0.000175 0.000186 0.000240 df Au 23.949675 12.668168 10.337631 0.001808 -0.002712 -0.000449 df S 26.649430 11.992129 6.752489 -0.000128 0.000167 -0.000210 df S 29.807259 19.147064 19.875505 -0.000335 -0.000384 -0.000011 df Au 15.958104 11.219890 16.296560 -0.000469 -0.002335 -0.000150 df S 13.390055 8.984370 19.313366 -0.000288 -0.001401 0.000085 df S 12.635760 8.201570 9.249886 -0.000273 0.000584 -0.000177 df S 12.867842 29.768765 9.328442 0.000285 -0.000037 0.000453 df Au 20.639276 16.377061 17.857834 0.000184 0.000556 -0.000085 df S 21.130916 13.771561 21.610635 -0.001068 -0.000334 0.000168 df Au 18.030407 15.953151 8.908540 -0.000254 0.000733 -0.000127 df S 18.050956 13.434117 5.060085 0.000712 0.000306 0.001096 df Au 13.616993 25.227828 16.304295 -0.002683 0.002551 0.000154 df Au 10.995416 17.706416 10.152927 -0.002829 -0.000086 -0.000500 df S 8.983554 15.796071 6.554496 0.000387 -0.000398 -0.000029 df S 13.020330 28.160219 19.722133 0.000261 -0.000190 -0.000050 df Au 10.284425 11.994048 18.308633 0.000015 0.000765 0.000404 df Au 10.841171 12.019582 7.918870 -0.000083 0.000044 0.000090 df Au 17.101374 29.555851 18.708854 0.000042 -0.000126 0.000213 df Au 17.078994 29.403346 8.003767 -0.000018 0.000587 -0.000328 df Au 28.943823 14.958547 18.732321 0.000025 -0.000123 -0.000021 df Au 29.023174 15.407940 8.264219 -0.000107 0.000043 0.000001 df Au 19.848847 9.870343 7.020143 -0.001418 -0.001549 -0.001477 df S 21.831934 6.303734 8.799486 0.000873 0.001125 0.001111 df Au 20.824648 6.590586 13.110670 -0.000166 -0.000091 0.000103 df Au 20.646978 9.963615 19.351882 0.001688 -0.000273 0.000308 df S 20.066063 5.974601 17.437235 -0.000311 -0.000079 -0.000276 df Au 26.391099 24.100490 7.160977 0.000784 -0.000189 -0.000342 df S 28.457801 27.650134 8.879223 -0.000407 0.000257 0.000166 df Au 28.643662 26.729388 13.217532 0.000288 -0.000241 -0.000135 df Au 25.631840 25.010929 19.447663 -0.000466 0.002069 0.000868 df S 29.415091 26.468090 17.582185 0.000095 -0.001117 -0.000396 df Au 10.729206 22.696306 6.959974 -0.000604 0.002109 -0.001405 df S 6.615966 22.734300 8.673690 0.000429 -0.001021 0.000729 df Au 7.243084 23.373574 13.021985 -0.000093 -0.000169 0.000087 df Au 10.106692 21.716020 19.282604 -0.001266 -0.001303 0.000418 df S 6.974745 24.253722 17.365986 0.000532 0.000673 -0.000061 df Au 18.900856 18.880038 13.382392 -0.000025 -0.000340 0.001149 df C 5.642564 15.577768 7.493024 0.000003 0.000003 0.000012 df C 13.578849 6.617951 6.306312 0.000021 0.000072 0.000344 df C 6.165420 16.114645 20.505008 0.000103 -0.000273 -0.000539 df C 12.518637 6.125099 17.539337 0.000086 0.000491 0.000152 df C 3.915101 22.854255 18.220894 0.000244 0.000151 -0.000045 df C 5.135086 25.701135 7.641079 -0.000096 0.000088 -0.000041 df C 14.566850 19.589914 3.160552 -0.000069 -0.000255 -0.000269 df C 14.965989 21.749708 23.244636 -0.000269 -0.000180 -0.000271 df C 10.853386 30.519014 18.365940 0.000030 0.000071 -0.000048 df C 22.743351 31.182843 20.825319 0.000163 -0.000187 -0.000173 df C 22.800090 32.065221 7.614426 -0.000043 -0.000173 -0.000016 df C 11.042537 29.779041 6.370318 -0.000097 0.000077 -0.000030 df C 21.872044 22.345291 3.269690 0.000312 0.000173 0.000003 df C 31.771205 27.488974 7.865041 -0.000231 0.000014 0.000066 df C 29.719392 29.805551 18.496725 0.000155 0.000283 0.000039 df C 23.192007 20.720918 23.336833 0.000061 -0.000379 0.000472 df C 32.902014 19.888128 18.468759 0.000026 -0.000011 0.000109 df C 27.483650 9.262215 20.785862 0.000105 -0.000051 -0.000194 df C 28.473260 9.148174 7.577396 0.000190 -0.000188 0.000180 df C 32.551493 20.396519 6.888623 -0.000069 -0.000080 0.000157 df C 20.669076 14.729380 3.186247 0.000147 0.000225 -0.000200 df C 20.033310 3.525338 7.748004 -0.000281 -0.000281 -0.000248 df C 22.790559 4.058068 18.405246 -0.000682 0.000378 -0.000394 df C 18.112243 14.138850 23.279825 0.000511 -0.000078 -0.000305 df H 4.719569 14.191472 6.257441 -0.000007 0.000002 -0.000007 df H 4.809035 17.456577 7.221550 -0.000007 -0.000023 0.000017 df H 5.455384 15.004888 9.473577 -0.000003 -0.000011 0.000010 df H 11.876508 6.285024 5.169836 -0.000019 -0.000005 -0.000047 df H 14.433433 4.801743 6.820993 0.000015 -0.000003 -0.000000 df H 14.940202 7.758910 5.241303 -0.000044 0.000012 -0.000052 df H 7.805780 16.651549 21.645725 0.000018 -0.000046 0.000098 df H 5.102572 14.602112 21.445378 -0.000048 0.000012 0.000004 df H 4.941016 17.761960 20.230456 0.000107 0.000040 0.000005 df H 14.165196 4.864919 17.575471 0.000007 -0.000041 -0.000019 df H 12.017985 6.569703 15.580053 0.000015 -0.000040 -0.000016 df H 10.913551 5.232309 18.504226 0.000005 -0.000088 0.000029 df H 3.721225 22.952376 20.283169 -0.000005 0.000023 0.000028 df H 3.785928 20.894368 17.571744 -0.000037 0.000022 0.000008 df H 2.431771 23.989252 17.320166 0.000009 0.000018 -0.000018 df H 3.216906 25.750963 8.426537 -0.000003 -0.000012 -0.000022 df H 5.055298 25.689205 5.570165 -0.000011 -0.000056 0.000019 df H 6.213238 27.333227 8.308352 0.000024 -0.000003 -0.000011 df H 13.945275 17.975881 4.295044 0.000015 0.000028 0.000022 df H 16.466802 19.227075 2.417253 0.000020 -0.000018 0.000093 df H 13.249893 19.911714 1.592349 0.000021 0.000005 0.000026 df H 15.588066 23.289243 22.011615 0.000076 0.000011 -0.000011 df H 16.625623 20.813867 24.062571 0.000037 0.000012 0.000051 df H 13.758786 22.489473 24.759223 0.000068 -0.000016 0.000071 df H 10.894590 32.197879 19.582660 -0.000029 -0.000031 -0.000001 df H 8.961567 29.672127 18.371007 -0.000026 -0.000002 0.000021 df H 11.395984 31.017894 16.431309 -0.000018 -0.000026 0.000011 df H 21.829399 32.698321 21.906555 -0.000010 0.000022 0.000060 df H 24.733402 31.661642 20.502006 -0.000044 0.000090 -0.000007 df H 22.610807 29.393251 21.855101 -0.000122 0.000052 0.000044 df H 22.290869 32.604957 9.546762 -0.000020 0.000019 -0.000003 df H 22.170836 33.519317 6.276724 -0.000016 0.000037 -0.000001 df H 24.850765 31.793901 7.477063 -0.000007 0.000049 -0.000023 df H 9.043005 29.998619 6.869906 -0.000019 -0.000168 -0.000002 df H 11.314820 28.017907 5.314666 0.000044 -0.000003 -0.000043 df H 11.651923 31.401287 5.231745 0.000008 0.000027 -0.000009 df H 20.622446 20.889598 2.485194 -0.000129 -0.000002 0.000064 df H 22.825816 23.351959 1.728800 -0.000029 -0.000077 -0.000063 df H 20.757914 23.668352 4.404516 -0.000166 -0.000094 0.000085 df H 31.814417 27.566630 5.794297 -0.000008 0.000010 0.000001 df H 32.664256 25.749452 8.531941 0.000007 -0.000001 -0.000036 df H 32.749390 29.136434 8.656547 0.000039 0.000002 -0.000010 df H 28.108686 30.913014 17.818088 0.000035 -0.000079 0.000082 df H 31.474890 30.527501 17.661217 0.000041 -0.000095 0.000012 df H 29.835848 29.890365 20.565009 0.000040 -0.000091 -0.000006 df H 21.545726 19.803467 24.201695 0.000008 0.000008 -0.000116 df H 24.492085 21.381207 24.809200 0.000071 0.000005 -0.000138 df H 24.151095 19.377920 22.089067 -0.000012 0.000036 -0.000050 df H 33.135000 21.946186 18.570973 -0.000027 0.000032 -0.000033 df H 32.998759 19.267232 16.496318 -0.000018 0.000022 -0.000020 df H 34.362172 18.942740 19.597252 -0.000019 0.000039 -0.000004 df H 26.954605 7.286743 20.450699 0.000027 0.000004 -0.000002 df H 25.953923 10.233860 21.783997 0.000012 0.000007 0.000030 df H 29.226297 9.335176 21.906699 -0.000053 0.000103 0.000034 df H 29.094992 9.200371 9.550328 0.000044 0.000059 -0.000016 df H 30.112125 9.054493 6.310060 -0.000017 0.000008 -0.000022 df H 27.229268 7.518929 7.272966 -0.000005 0.000053 -0.000023 df H 33.774774 21.961231 7.480664 0.000058 0.000008 -0.000021 df H 30.955986 21.123745 5.785038 -0.000007 0.000040 -0.000009 df H 33.654185 19.053673 5.757206 -0.000017 0.000018 -0.000027 df H 22.371811 15.002916 4.328207 0.000064 -0.000137 -0.000023 df H 20.039234 16.551601 2.427420 0.000023 0.000010 0.000101 df H 21.056850 13.420503 1.625759 -0.000096 0.000039 -0.000046 df H 18.067171 3.635412 8.374277 0.000033 0.000009 0.000082 df H 20.937572 1.848460 8.566596 0.000003 0.000030 0.000055 df H 20.127311 3.443847 5.679142 0.000071 0.000013 0.000022 df H 24.564808 4.902795 17.757863 0.000058 -0.000030 0.000113 df H 22.563256 2.171074 17.575098 0.000040 -0.000034 0.000040 df H 22.771397 3.923543 20.474597 0.000105 0.000032 0.000064 df H 18.099814 16.026891 24.134876 -0.000035 0.000007 0.000059 df H 18.012129 12.693772 24.763900 -0.000043 0.000029 0.000053 df H 16.501359 13.953214 21.993739 -0.000049 0.000049 0.000025 df binding energy -20.8383205Ha -567.03979eV -13076.505kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8229209Ha Electrostatic = -0.2720937Ha Exchange-correlation = 7.3445004Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937286Ha ===================== Total DFT-D energy = -18979.0207305Ha Total Energy Binding E Time Iter Ef -18979.020731Ha -20.8383205Ha 34.5m 15 Df binding energy extrapolated to T=0K -20.8383205 Ha -567.03979 eV Evaluating last optimization step: Predicted energy change = -0.627E-04 Ha Actual energy change = -0.823E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.322450 9.822251 9.398294 2 S 6.967663 10.241469 11.376594 3 Au 8.947575 11.208928 4.705256 4 S 7.799931 11.904211 2.674080 5 Au 9.512574 12.874489 7.080500 6 Au 11.633287 14.290631 8.296869 7 Au 7.029104 13.506861 5.821587 8 Au 7.739148 8.142111 7.038685 9 Au 5.429976 9.323261 8.183979 10 Au 8.484643 5.671292 5.807189 11 Au 12.318363 11.901616 7.141617 12 Au 14.250222 10.723252 8.758126 13 Au 11.564381 13.975650 5.478851 14 Au 14.550818 10.862281 5.959497 15 Au 7.217359 11.063579 7.043847 16 S 3.758380 7.905931 9.193888 17 S 16.650417 9.939064 5.168031 18 Au 12.736352 8.993783 7.136241 19 Au 10.625745 11.480312 9.441648 20 S 11.657282 12.428756 11.423898 21 Au 11.650452 10.339822 4.764650 22 S 12.847933 10.968679 2.739891 23 Au 12.856509 6.420911 8.296229 24 S 11.273322 15.377548 3.551875 25 S 11.203632 16.405836 9.383072 26 Au 10.472185 7.043569 7.098169 27 S 14.891066 5.676543 9.368440 28 Au 12.673622 6.703706 5.470439 29 S 14.102271 6.345962 3.573263 30 S 15.773322 10.132190 10.517664 31 Au 8.444665 5.937310 8.623768 32 S 7.085712 4.754324 10.220193 33 S 6.686556 4.340084 4.894829 34 S 6.809369 15.752952 4.936399 35 Au 10.921835 8.666367 9.449959 36 S 11.181999 7.287596 11.435855 37 Au 9.541281 8.442044 4.714196 38 S 9.552154 7.109029 2.677682 39 Au 7.205802 13.349991 8.627861 40 Au 5.818524 9.369832 5.372697 41 S 4.753892 8.358921 3.468490 42 S 6.890062 14.901746 10.436504 43 Au 5.442284 6.346977 9.688512 44 Au 5.736901 6.360489 4.190486 45 Au 9.049658 15.640283 9.900299 46 Au 9.037814 15.559581 4.235411 47 Au 15.316411 7.915722 9.912717 48 Au 15.358403 8.153530 4.373237 49 Au 10.503557 5.223160 3.714900 50 S 11.552962 3.335793 4.656487 51 Au 11.019929 3.487588 6.937868 52 Au 10.925910 5.272518 10.240575 53 S 10.618503 3.161623 9.227387 54 Au 13.965568 12.753430 3.789426 55 S 15.059220 14.631821 4.698683 56 Au 15.157573 14.144583 6.994417 57 Au 13.563785 13.235213 10.291260 58 S 15.565796 14.006310 9.304092 59 Au 5.677651 12.010368 3.683060 60 S 3.501019 12.030473 4.589919 61 Au 3.832875 12.368763 6.890938 62 Au 5.348231 11.491623 10.203915 63 S 3.690876 12.834517 9.189684 64 Au 10.001902 9.990886 7.081657 65 C 2.985916 8.243400 3.965138 66 C 7.185617 3.502069 3.337156 67 C 3.262600 8.527503 10.850783 68 C 6.624577 3.241263 9.281417 69 C 2.071782 12.093951 9.642082 70 C 2.717370 13.600455 4.043485 71 C 7.708445 10.366536 1.672492 72 C 7.919660 11.509450 12.300532 73 C 5.743365 16.149967 9.718837 74 C 12.035263 16.501250 11.020284 75 C 12.065288 16.968184 4.029381 76 C 5.843459 15.758390 3.371027 77 C 11.574187 11.824619 1.730245 78 C 16.812598 14.546539 4.162000 79 C 15.726825 15.772418 9.788045 80 C 12.272681 10.965038 12.349320 81 C 17.410996 10.524344 9.773246 82 C 14.543721 4.901353 10.999404 83 C 15.067401 4.841005 4.009785 84 C 17.225508 10.793373 3.645302 85 C 10.937604 7.794452 1.686089 86 C 10.601171 1.865528 4.100067 87 C 12.060245 2.147437 9.739637 88 C 9.584586 7.481957 12.319153 89 H 2.497488 7.509803 3.311295 90 H 2.544832 9.237623 3.821480 91 H 2.886865 7.940245 5.013201 92 H 6.284777 3.325891 2.735760 93 H 7.637844 2.540973 3.609514 94 H 7.906014 4.105838 2.773578 95 H 4.130641 8.811620 11.454425 96 H 2.700165 7.727105 11.348405 97 H 2.614673 9.399224 10.705496 98 H 7.495899 2.574405 9.300539 99 H 6.359644 3.476537 8.244609 100 H 5.775202 2.768819 9.792015 101 H 1.969188 12.145875 10.733391 102 H 2.003427 11.056823 9.298567 103 H 1.286838 12.694565 9.165437 104 H 1.702313 13.626823 4.459131 105 H 2.675148 13.594142 2.947604 106 H 3.287904 14.464121 4.396591 107 H 7.379522 9.512427 2.272839 108 H 8.713856 10.174530 1.279155 109 H 7.011541 10.536825 0.842635 110 H 8.248849 12.324137 11.648045 111 H 8.797901 11.014224 12.733364 112 H 7.280836 11.900916 13.102017 113 H 5.765169 17.038384 10.362697 114 H 4.742257 15.701814 9.721518 115 H 6.030495 16.413963 8.695074 116 H 11.551620 17.303206 11.592450 117 H 13.088353 16.754619 10.849195 118 H 11.965124 15.554239 11.565221 119 H 11.795820 17.253800 5.051929 120 H 11.732301 17.737659 3.321499 121 H 13.150458 16.824608 3.956691 122 H 4.785352 15.874585 3.635398 123 H 5.987545 14.826438 2.812400 124 H 6.165932 16.616845 2.768520 125 H 10.912929 11.054299 1.315108 126 H 12.078902 12.357324 0.914841 127 H 10.984615 12.524752 2.330770 128 H 16.835464 14.587632 3.066210 129 H 17.285180 13.626023 4.514909 130 H 17.330231 15.418337 4.580847 131 H 14.874476 16.358462 9.428926 132 H 16.655794 16.154458 9.345914 133 H 15.788451 15.817300 10.882534 134 H 11.401507 10.479543 12.806986 135 H 12.960653 11.314447 13.128463 136 H 12.780209 10.254354 11.689031 137 H 17.534287 11.613422 9.827336 138 H 17.462191 10.195780 8.729476 139 H 18.183678 10.024066 10.370419 140 H 14.263763 3.855978 10.822044 141 H 13.734225 5.415526 11.527595 142 H 15.465890 4.939963 11.592526 143 H 15.396407 4.868627 5.053816 144 H 15.934650 4.791431 3.339140 145 H 14.409108 3.978846 3.848688 146 H 17.872841 11.621383 3.958597 147 H 16.381203 11.178204 3.061310 148 H 17.809028 10.082770 3.046582 149 H 11.838653 7.939201 2.290389 150 H 10.604306 8.758730 1.284535 151 H 11.142805 7.101825 0.860314 152 H 9.560735 1.923777 4.431477 153 H 11.079686 0.978163 4.533247 154 H 10.650914 1.822405 3.005272 155 H 12.999137 2.594448 9.397056 156 H 11.939961 1.148883 9.300341 157 H 12.050104 2.076249 10.834690 158 H 9.578009 8.481065 12.771626 159 H 9.531608 6.717255 13.104491 160 H 8.732143 7.383723 11.638586 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.355E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.068450 Norm of Displacement of Cartesian Coordinates: 0.118374 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 77 -18979.0207305 -0.0000823 0.000634 0.019586 Step 77 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.823200E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.633596E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.195860E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.626983Ha -20.4445730Ha 1.46E-02 34.5m 1 Ef -18978.620132Ha -20.4377224Ha 1.14E-02 34.5m 2 Ef -18978.627941Ha -20.4455308Ha 2.50E-03 34.6m 3 Ef -18978.627231Ha -20.4448214Ha 1.21E-03 34.6m 4 Ef -18978.627126Ha -20.4447164Ha 8.37E-04 34.6m 5 Ef -18978.627087Ha -20.4446770Ha 5.72E-04 34.6m 6 Ef -18978.627085Ha -20.4446745Ha 9.10E-05 34.6m 7 Ef -18978.627106Ha -20.4446955Ha 3.76E-05 34.7m 8 Ef -18978.627109Ha -20.4446993Ha 1.85E-05 34.7m 9 Ef -18978.627111Ha -20.4447007Ha 1.06E-05 34.7m 10 Ef -18978.627112Ha -20.4447023Ha 4.27E-06 34.7m 11 Ef -18978.627113Ha -20.4447031Ha 1.96E-06 34.7m 12 Ef -18978.627114Ha -20.4447036Ha 8.71E-07 34.8m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17066Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11476Ha -3.123eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729113 18.564273 17.762780 0.000048 -0.000046 -0.000581 df S 13.169382 19.358007 21.501855 0.000470 0.000942 0.000104 df Au 16.908480 21.176881 8.890964 0.000696 -0.000211 -0.000156 df S 14.746809 22.497122 5.051331 -0.000270 -0.000888 0.000684 df Au 17.976209 24.326881 13.381374 -0.000013 0.000562 0.000070 df Au 21.987715 27.002076 15.678713 -0.000887 -0.002696 -0.000230 df Au 13.277648 25.524090 11.005399 0.000873 -0.002623 -0.000500 df Au 14.629107 15.383272 13.303696 -0.000548 -0.000498 0.000228 df Au 10.269472 17.606334 15.470112 0.002163 0.000559 0.000005 df Au 16.037110 10.715284 10.978298 0.001788 0.001922 -0.000441 df Au 23.279953 22.489580 13.495338 -0.000857 -0.000901 0.000659 df Au 26.931679 20.263194 16.548344 0.003810 0.001043 0.000262 df Au 21.853285 26.408895 10.352870 0.001061 0.003044 -0.000378 df Au 27.498145 20.524103 11.261355 -0.002791 0.000463 -0.000837 df Au 13.638060 20.905563 13.311525 0.001993 -0.000936 0.000371 df S 7.090444 14.944382 17.373119 -0.000465 0.000494 0.000058 df S 31.464604 18.779366 9.762962 -0.000093 -0.000263 -0.000010 df Au 24.068434 16.994245 13.485382 0.000159 0.000089 -0.000101 df Au 20.080474 21.693649 17.843720 -0.000346 -0.000282 -0.000069 df S 22.027401 23.487196 21.591237 0.000335 -0.000862 -0.000702 df Au 22.014065 19.542478 9.002876 -0.000302 -0.000325 -0.000028 df S 24.274231 20.733484 5.176754 -0.000362 0.000073 0.000081 df Au 24.296899 12.134277 15.679287 -0.001774 0.002054 0.000324 df S 21.298385 29.058651 6.714231 0.000295 -0.000141 -0.000003 df S 21.174820 30.999014 17.730917 -0.000068 -0.000110 0.000169 df Au 19.790887 13.307948 13.415936 -0.000300 0.001070 -0.000223 df S 28.142725 10.732009 17.704718 -0.000146 0.000223 0.000179 df Au 23.950133 12.668093 10.337929 0.001822 -0.002697 -0.000427 df S 26.645142 11.991895 6.748611 -0.000156 0.000147 -0.000281 df S 29.813271 19.151800 19.872743 -0.000339 -0.000407 0.000021 df Au 15.961603 11.218647 16.302315 -0.000532 -0.002501 0.000098 df S 13.382051 8.994638 19.311406 -0.000294 -0.001038 -0.000101 df S 12.639884 8.196873 9.256857 -0.000265 0.000594 -0.000090 df S 12.860245 29.765733 9.325957 0.000225 -0.000060 0.000416 df Au 20.636016 16.374863 17.859235 0.000070 0.000547 -0.000157 df S 21.127846 13.770844 21.614586 -0.000909 -0.000388 0.000170 df Au 18.036965 15.949618 8.908156 -0.000087 0.000743 -0.000169 df S 18.045959 13.430262 5.059650 0.000743 0.000260 0.001015 df Au 13.621186 25.226703 16.307747 -0.002666 0.002525 0.000208 df Au 10.996758 17.701730 10.155544 -0.002860 -0.000105 -0.000525 df S 8.983053 15.788403 6.560702 0.000404 -0.000469 0.000037 df S 13.024933 28.157515 19.727722 0.000255 -0.000190 -0.000076 df Au 10.278249 12.002272 18.305261 0.000184 0.000707 0.000520 df Au 10.841521 12.012546 7.924641 -0.000066 0.000036 0.000039 df Au 17.105218 29.552868 18.711443 0.000040 -0.000116 0.000207 df Au 17.072473 29.400908 8.002722 -0.000031 0.000561 -0.000365 df Au 28.949316 14.962537 18.733679 0.000073 -0.000082 -0.000032 df Au 29.020106 15.405773 8.262556 -0.000154 -0.000116 0.000098 df Au 19.847482 9.867943 7.019008 -0.001449 -0.001548 -0.001421 df S 21.835449 6.302106 8.794186 0.000889 0.001036 0.000960 df Au 20.825741 6.593265 13.105187 -0.000189 -0.000088 0.000060 df Au 20.643707 9.966497 19.349794 0.001577 -0.000184 0.000219 df S 20.063597 5.978743 17.432196 -0.000568 0.000107 -0.000287 df Au 26.387952 24.102184 7.165450 0.000733 -0.000215 -0.000312 df S 28.456595 27.649776 8.886090 -0.000488 0.000264 0.000158 df Au 28.640507 26.729451 13.224680 0.000290 -0.000248 -0.000085 df Au 25.630634 25.011048 19.452843 -0.000482 0.002061 0.000890 df S 29.413153 26.470480 17.588827 0.000089 -0.001008 -0.000389 df Au 10.735082 22.695946 6.953663 -0.000559 0.002080 -0.001388 df S 6.619858 22.732665 8.660926 0.000480 -0.001013 0.000712 df Au 7.251660 23.371540 13.007897 -0.000145 -0.000164 0.000043 df Au 10.113741 21.716863 19.275337 -0.001163 -0.001271 0.000381 df S 6.983810 24.252368 17.351424 0.000579 0.000723 -0.000144 df Au 18.901769 18.878598 13.382793 -0.000012 -0.000337 0.001153 df C 5.641789 15.572726 7.499102 -0.000010 0.000068 -0.000000 df C 13.579352 6.611426 6.312512 0.000051 0.000151 0.000204 df C 6.168403 16.116015 20.511426 0.000254 -0.000278 -0.000246 df C 12.507652 6.136352 17.535650 0.000125 0.000374 0.000043 df C 3.923203 22.852273 18.203642 0.000234 0.000023 -0.000018 df C 5.138676 25.701539 7.634908 -0.000092 0.000023 0.000084 df C 14.571896 19.595802 3.153840 -0.000085 -0.000100 -0.000146 df C 14.967125 21.756419 23.247729 -0.000182 -0.000225 -0.000081 df C 10.857335 30.517463 18.374767 0.000013 0.000102 -0.000016 df C 22.747792 31.181885 20.824010 0.000056 -0.000035 -0.000089 df C 22.796745 32.062938 7.619958 -0.000009 -0.000144 0.000011 df C 11.035254 29.771699 6.367692 -0.000089 -0.000079 0.000008 df C 21.867390 22.353957 3.270499 -0.000009 -0.000008 -0.000108 df C 31.771770 27.486336 7.875750 -0.000086 -0.000011 0.000013 df C 29.715318 29.808310 18.499549 0.000144 0.000069 0.000050 df C 23.191345 20.723984 23.341639 0.000234 -0.000246 0.000201 df C 32.906437 19.889522 18.460704 -0.000029 0.000044 0.000099 df C 27.484977 9.264310 20.785484 0.000068 0.000004 -0.000041 df C 28.472022 9.150175 7.573155 0.000203 -0.000018 0.000147 df C 32.551847 20.396169 6.886721 0.000073 -0.000037 0.000073 df C 20.661184 14.725670 3.182820 -0.000053 0.000069 -0.000112 df C 20.036323 3.523723 7.746322 -0.000169 -0.000142 -0.000131 df C 22.788745 4.060103 18.402273 -0.000340 0.000282 -0.000212 df C 18.107505 14.134762 23.284149 0.000343 -0.000098 -0.000122 df H 4.718218 14.185178 6.265188 -0.000028 -0.000018 -0.000028 df H 4.809055 17.451439 7.225077 -0.000007 -0.000046 0.000026 df H 5.453988 15.002613 9.480450 -0.000009 -0.000006 0.000023 df H 11.874825 6.276662 5.179488 -0.000083 -0.000015 -0.000064 df H 14.435843 4.796229 6.828205 0.000066 -0.000032 0.000047 df H 14.938627 7.751698 5.244372 -0.000053 -0.000037 -0.000033 df H 7.814420 16.650707 21.644421 -0.000003 -0.000076 0.000052 df H 5.109833 14.601939 21.453902 -0.000035 0.000013 -0.000035 df H 4.942198 17.763433 20.243734 0.000061 0.000035 -0.000053 df H 14.151222 4.872570 17.574758 -0.000006 -0.000027 -0.000005 df H 12.011250 6.583534 15.576027 -0.000013 -0.000004 0.000041 df H 10.897959 5.248034 18.497053 -0.000030 -0.000073 0.000021 df H 3.725784 22.951499 20.265572 -0.000052 0.000047 0.000032 df H 3.795650 20.892305 17.554684 -0.000024 0.000063 -0.000004 df H 2.441249 23.987414 17.300580 0.000003 0.000073 -0.000024 df H 3.221784 25.750594 8.423309 0.000020 0.000009 -0.000032 df H 5.055427 25.693819 5.563896 -0.000040 -0.000034 -0.000032 df H 6.217811 27.332632 8.303228 0.000030 0.000046 -0.000020 df H 13.950885 17.979905 4.286048 -0.000012 0.000054 0.000033 df H 16.470663 19.233877 2.406586 0.000031 -0.000008 0.000020 df H 13.253562 19.920262 1.587304 0.000044 -0.000012 0.000016 df H 15.589345 23.295238 22.013454 0.000067 0.000110 -0.000049 df H 16.626365 20.821729 24.067703 0.000053 0.000010 0.000030 df H 13.757777 22.498285 24.759529 0.000056 0.000026 0.000039 df H 10.899948 32.195556 19.592303 -0.000010 -0.000051 -0.000040 df H 8.965321 29.670926 18.380067 -0.000042 -0.000011 0.000019 df H 11.399290 31.017589 16.440368 -0.000002 -0.000026 0.000050 df H 21.833942 32.696362 21.906556 0.000028 0.000038 0.000061 df H 24.737268 31.661407 20.498709 -0.000052 0.000013 -0.000014 df H 22.619121 29.390975 21.852127 -0.000056 -0.000004 -0.000023 df H 22.287366 32.600630 9.552783 0.000002 -0.000015 0.000002 df H 22.169312 33.518702 6.283197 0.000003 0.000040 -0.000026 df H 24.847183 31.789993 7.483253 -0.000025 0.000054 -0.000008 df H 9.036244 30.000148 6.865777 -0.000047 -0.000106 -0.000032 df H 11.303046 28.005921 5.318622 0.000056 -0.000054 0.000002 df H 11.649049 31.389290 5.224348 -0.000019 0.000152 -0.000027 df H 20.620468 20.898620 2.482198 0.000022 -0.000002 0.000095 df H 22.822387 23.365297 1.733301 -0.000001 0.000016 -0.000028 df H 20.754495 23.675965 4.407766 -0.000043 0.000029 0.000112 df H 31.816896 27.563592 5.805141 -0.000045 0.000035 0.000029 df H 32.662344 25.746536 8.545025 -0.000015 0.000013 -0.000003 df H 32.749839 29.133494 8.668077 0.000052 0.000004 -0.000006 df H 28.107335 30.916285 17.814868 0.000043 -0.000013 0.000040 df H 31.473025 30.528552 17.667208 0.000020 -0.000090 0.000018 df H 29.826837 29.897264 20.567875 0.000025 -0.000044 -0.000025 df H 21.545798 19.802619 24.204398 0.000011 -0.000024 0.000014 df H 24.484798 21.386938 24.818467 -0.000074 0.000005 -0.000073 df H 24.155991 19.382855 22.096533 -0.000076 0.000082 -0.000033 df H 33.140512 21.947667 18.557929 -0.000020 0.000023 -0.000042 df H 33.001698 19.263230 16.489826 0.000006 -0.000031 -0.000033 df H 34.367458 18.946202 19.589942 -0.000008 0.000025 -0.000002 df H 26.948195 7.291641 20.446436 0.000029 0.000020 -0.000033 df H 25.960294 10.239138 21.787886 0.000022 -0.000028 0.000008 df H 29.230218 9.327279 21.902688 -0.000068 0.000046 -0.000038 df H 29.094492 9.202963 9.545923 0.000034 0.000032 0.000016 df H 30.110459 9.056821 6.305140 0.000000 -0.000018 -0.000034 df H 27.229521 7.519316 7.270437 -0.000016 0.000025 0.000007 df H 33.771559 21.962557 7.481227 0.000025 -0.000005 0.000017 df H 30.956026 21.121070 5.782162 -0.000017 0.000025 0.000014 df H 33.657566 19.055191 5.756364 -0.000058 0.000040 0.000003 df H 22.360828 15.013536 4.326480 0.000153 -0.000041 0.000029 df H 20.026050 16.541729 2.412873 0.000034 0.000052 0.000036 df H 21.057638 13.411094 1.629140 -0.000093 0.000036 -0.000084 df H 18.069909 3.634075 8.372022 -0.000018 -0.000006 0.000029 df H 20.940176 1.846783 8.565586 0.000010 -0.000014 0.000070 df H 20.128979 3.440771 5.677406 0.000028 0.000032 0.000021 df H 24.563667 4.909529 17.763357 0.000030 -0.000042 0.000079 df H 22.565713 2.176937 17.561995 0.000058 -0.000051 0.000001 df H 22.760885 3.915608 20.470872 0.000055 -0.000020 0.000070 df H 18.093405 16.022930 24.138819 -0.000020 0.000027 0.000028 df H 18.009359 12.688766 24.767273 -0.000045 0.000019 -0.000003 df H 16.497219 13.947098 21.997611 -0.000064 0.000026 0.000030 df binding energy -20.8383707Ha -567.04116eV -13076.536kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8283206Ha Electrostatic = -0.2668667Ha Exchange-correlation = 7.3445614Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936671Ha ===================== Total DFT-D energy = -18979.0207808Ha Total Energy Binding E Time Iter Ef -18979.020781Ha -20.8383707Ha 34.9m 14 Df binding energy extrapolated to T=0K -20.8383707 Ha -567.04116 eV Evaluating last optimization step: Predicted energy change = -0.355E-04 Ha Actual energy change = -0.502E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323488 9.823790 9.399659 2 S 6.968937 10.243816 11.378291 3 Au 8.947582 11.206323 4.704895 4 S 7.803675 11.904964 2.673049 5 Au 9.512600 12.873231 7.081118 6 Au 11.635398 14.288883 8.296818 7 Au 7.026229 13.506767 5.823807 8 Au 7.741390 8.140477 7.040013 9 Au 5.434371 9.316871 8.186431 10 Au 8.486473 5.670284 5.809465 11 Au 12.319221 11.900973 7.141425 12 Au 14.251631 10.722820 8.757007 13 Au 11.564261 13.974986 5.478503 14 Au 14.551392 10.860887 5.959253 15 Au 7.216951 11.062747 7.044156 16 S 3.752102 7.908226 9.193459 17 S 16.650351 9.937612 5.166337 18 Au 12.736467 8.992967 7.136157 19 Au 10.626129 11.479785 9.442490 20 S 11.656398 12.428889 11.425591 21 Au 11.649341 10.341434 4.764117 22 S 12.845370 10.971687 2.739420 23 Au 12.857365 6.421183 8.297122 24 S 11.270620 15.377176 3.553018 25 S 11.205232 16.403972 9.382797 26 Au 10.472887 7.042263 7.099408 27 S 14.892489 5.679135 9.368933 28 Au 12.673865 6.703666 5.470596 29 S 14.100002 6.345838 3.571211 30 S 15.776504 10.134696 10.516203 31 Au 8.446517 5.936652 8.626814 32 S 7.081477 4.759757 10.219156 33 S 6.688739 4.337598 4.898518 34 S 6.805349 15.751348 4.935084 35 Au 10.920110 8.665204 9.450700 36 S 11.180374 7.287217 11.437946 37 Au 9.544751 8.440175 4.713993 38 S 9.549510 7.106989 2.677452 39 Au 7.208021 13.349396 8.629688 40 Au 5.819234 9.367352 5.374082 41 S 4.753627 8.354863 3.471774 42 S 6.892498 14.900315 10.439461 43 Au 5.439015 6.351329 9.686727 44 Au 5.737086 6.356766 4.193539 45 Au 9.051692 15.638704 9.901669 46 Au 9.034363 15.558291 4.234858 47 Au 15.319318 7.917834 9.913436 48 Au 15.356779 8.152384 4.372356 49 Au 10.502835 5.221891 3.714299 50 S 11.554822 3.334931 4.653683 51 Au 11.020508 3.489006 6.934966 52 Au 10.924180 5.274043 10.239470 53 S 10.617198 3.163814 9.224721 54 Au 13.963903 12.754326 3.791793 55 S 15.058582 14.631631 4.702316 56 Au 15.155904 14.144616 6.998199 57 Au 13.563147 13.235277 10.294001 58 S 15.564770 14.007575 9.307606 59 Au 5.680761 12.010177 3.679720 60 S 3.503078 12.029608 4.583165 61 Au 3.837413 12.367686 6.883483 62 Au 5.351961 11.492069 10.200069 63 S 3.695673 12.833801 9.181978 64 Au 10.002386 9.990124 7.081869 65 C 2.985506 8.240732 3.968354 66 C 7.185884 3.498616 3.340438 67 C 3.264178 8.528228 10.854179 68 C 6.618764 3.247218 9.279466 69 C 2.076070 12.092902 9.632953 70 C 2.719270 13.600669 4.040219 71 C 7.711115 10.369652 1.668940 72 C 7.920261 11.513001 12.302168 73 C 5.745454 16.149146 9.723508 74 C 12.037613 16.500743 11.019591 75 C 12.063518 16.966976 4.032308 76 C 5.839605 15.754505 3.369637 77 C 11.571724 11.829205 1.730674 78 C 16.812897 14.545143 4.167668 79 C 15.724669 15.773879 9.789539 80 C 12.272331 10.966660 12.351864 81 C 17.413336 10.525082 9.768984 82 C 14.544423 4.902462 10.999204 83 C 15.066745 4.842064 4.007541 84 C 17.225696 10.793188 3.644296 85 C 10.933428 7.792489 1.684276 86 C 10.602765 1.864674 4.099177 87 C 12.059285 2.148514 9.738063 88 C 9.582079 7.479794 12.321441 89 H 2.496773 7.506473 3.315395 90 H 2.544842 9.234904 3.823346 91 H 2.886126 7.939041 5.016838 92 H 6.283887 3.321466 2.740867 93 H 7.639119 2.538055 3.613330 94 H 7.905181 4.102022 2.775202 95 H 4.135213 8.811175 11.453734 96 H 2.704007 7.727013 11.352916 97 H 2.615298 9.400004 10.712523 98 H 7.488504 2.578453 9.300162 99 H 6.356080 3.483856 8.242479 100 H 5.766952 2.777140 9.788219 101 H 1.971600 12.145410 10.724079 102 H 2.008571 11.055732 9.289539 103 H 1.291853 12.693593 9.155072 104 H 1.704895 13.626628 4.457423 105 H 2.675217 13.596583 2.944287 106 H 3.290324 14.463806 4.393879 107 H 7.382490 9.514556 2.268079 108 H 8.715899 10.178130 1.273510 109 H 7.013483 10.541349 0.839965 110 H 8.249526 12.327309 11.649018 111 H 8.798294 11.018384 12.736080 112 H 7.280302 11.905580 13.102179 113 H 5.768004 17.037154 10.367800 114 H 4.744243 15.701178 9.726313 115 H 6.032245 16.413801 8.699868 116 H 11.554024 17.302169 11.592450 117 H 13.090398 16.754495 10.847450 118 H 11.969524 15.553034 11.563648 119 H 11.793966 17.251511 5.055115 120 H 11.731495 17.737333 3.324924 121 H 13.148563 16.822540 3.959967 122 H 4.781774 15.875395 3.633213 123 H 5.981315 14.820095 2.814494 124 H 6.164411 16.610497 2.764606 125 H 10.911882 11.059073 1.313523 126 H 12.077087 12.364383 0.917223 127 H 10.982806 12.528781 2.332489 128 H 16.836776 14.586025 3.071948 129 H 17.284168 13.624480 4.521832 130 H 17.330469 15.416781 4.586949 131 H 14.873761 16.360194 9.427222 132 H 16.654808 16.155014 9.349084 133 H 15.783682 15.820951 10.884051 134 H 11.401545 10.479095 12.808416 135 H 12.956797 11.317480 13.133367 136 H 12.782800 10.256965 11.692982 137 H 17.537204 11.614205 9.820433 138 H 17.463747 10.193662 8.726040 139 H 18.186476 10.025899 10.366551 140 H 14.260370 3.858570 10.819788 141 H 13.737596 5.418318 11.529653 142 H 15.467965 4.935783 11.590403 143 H 15.396142 4.869998 5.051485 144 H 15.933769 4.792663 3.336536 145 H 14.409242 3.979051 3.847350 146 H 17.871140 11.622085 3.958895 147 H 16.381223 11.176789 3.059788 148 H 17.810817 10.083573 3.046137 149 H 11.832841 7.944821 2.289475 150 H 10.597329 8.753506 1.276837 151 H 11.143222 7.096845 0.862104 152 H 9.562184 1.923069 4.430283 153 H 11.081064 0.977276 4.532713 154 H 10.651797 1.820777 3.004354 155 H 12.998533 2.598011 9.399963 156 H 11.941261 1.151986 9.293407 157 H 12.044542 2.072051 10.832719 158 H 9.574618 8.478969 12.773713 159 H 9.530142 6.714606 13.106277 160 H 8.729952 7.380487 11.640634 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.401E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.078393 Norm of Displacement of Cartesian Coordinates: 0.129928 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 78 -18979.0207808 -0.0000502 0.000638 0.017583 Step 78 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.502227E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.637911E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.175827E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627078Ha -20.4446675Ha 1.46E-02 34.9m 1 Ef -18978.620247Ha -20.4378366Ha 1.14E-02 34.9m 2 Ef -18978.628050Ha -20.4456399Ha 2.50E-03 35.0m 3 Ef -18978.627342Ha -20.4449315Ha 1.21E-03 35.0m 4 Ef -18978.627237Ha -20.4448270Ha 8.37E-04 35.0m 5 Ef -18978.627198Ha -20.4447878Ha 5.72E-04 35.0m 6 Ef -18978.627196Ha -20.4447855Ha 9.11E-05 35.0m 7 Ef -18978.627217Ha -20.4448065Ha 3.76E-05 35.1m 8 Ef -18978.627220Ha -20.4448103Ha 1.84E-05 35.1m 9 Ef -18978.627222Ha -20.4448117Ha 1.06E-05 35.1m 10 Ef -18978.627223Ha -20.4448134Ha 3.92E-06 35.1m 11 Ef -18978.627224Ha -20.4448144Ha 1.55E-06 35.1m 12 Ef -18978.627225Ha -20.4448147Ha 8.27E-07 35.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17071Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.11472Ha -3.122eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.730683 18.568161 17.766127 0.000146 -0.000021 -0.000449 df S 13.171925 19.360708 21.505012 0.000412 0.000781 -0.000037 df Au 16.908828 21.173137 8.890736 0.000790 -0.000280 -0.000262 df S 14.757728 22.502913 5.050596 -0.000232 -0.001000 0.000570 df Au 17.977027 24.325628 13.382452 -0.000014 0.000505 0.000174 df Au 21.993373 26.999065 15.678534 -0.000820 -0.002724 -0.000215 df Au 13.272851 25.525979 11.009565 0.000827 -0.002501 -0.000473 df Au 14.632140 15.382237 13.306860 -0.000624 -0.000545 0.000298 df Au 10.276725 17.596538 15.476118 0.002352 0.000545 0.000048 df Au 16.038157 10.715260 10.982895 0.001881 0.002050 -0.000371 df Au 23.282216 22.488246 13.494872 -0.000769 -0.000848 0.000621 df Au 26.935069 20.261901 16.545295 0.003805 0.001017 0.000054 df Au 21.854024 26.406765 10.351692 0.001112 0.003151 -0.000535 df Au 27.499100 20.519876 11.261672 -0.002829 0.000487 -0.000678 df Au 13.636590 20.906560 13.312378 0.001967 -0.000848 0.000236 df S 7.084528 14.935373 17.366237 -0.000545 0.000072 -0.000332 df S 31.463893 18.773821 9.760219 -0.000093 -0.000298 0.000037 df Au 24.067744 16.992587 13.485590 0.000195 0.000001 -0.000124 df Au 20.081323 21.694397 17.845982 -0.000438 -0.000296 -0.000012 df S 22.023656 23.490642 21.595383 0.000431 -0.000974 -0.000491 df Au 22.011507 19.547061 9.002261 -0.000440 -0.000216 -0.000065 df S 24.268141 20.742035 5.176501 -0.000382 0.000121 0.000152 df Au 24.296783 12.134614 15.681439 -0.001822 0.002038 0.000335 df S 21.293790 29.056130 6.715895 0.000240 -0.000257 0.000090 df S 21.180677 30.996166 17.730400 -0.000068 -0.000225 0.000155 df Au 19.790608 13.306209 13.419204 -0.000397 0.001012 -0.000206 df S 28.144271 10.736788 17.705897 -0.000107 0.000206 0.000056 df Au 23.948681 12.668211 10.339197 0.001823 -0.002649 -0.000394 df S 26.638147 11.991300 6.745472 -0.000094 0.000106 -0.000247 df S 29.821046 19.157437 19.868897 -0.000351 -0.000383 0.000102 df Au 15.963725 11.219084 16.308929 -0.000736 -0.002712 0.000461 df S 13.384030 9.003605 19.314896 -0.000248 -0.000308 -0.000361 df S 12.640710 8.194195 9.264364 -0.000288 0.000582 0.000078 df S 12.854778 29.764100 9.322036 0.000217 -0.000115 0.000316 df Au 20.630987 16.373299 17.860741 -0.000076 0.000465 -0.000174 df S 21.123278 13.772185 21.617517 -0.000629 -0.000330 0.000055 df Au 18.042533 15.946682 8.908071 0.000082 0.000718 -0.000251 df S 18.040388 13.426782 5.059855 0.000801 0.000262 0.000889 df Au 13.627277 25.228879 16.310721 -0.002612 0.002500 0.000196 df Au 10.996203 17.699217 10.160147 -0.002885 -0.000119 -0.000504 df S 8.979483 15.785013 6.568368 0.000351 -0.000441 0.000083 df S 13.031855 28.158823 19.732879 0.000271 -0.000119 -0.000073 df Au 10.278178 12.001299 18.303532 0.000446 0.000506 0.000622 df Au 10.839320 12.008943 7.931761 -0.000055 0.000022 -0.000001 df Au 17.111782 29.551785 18.713493 0.000058 -0.000114 0.000206 df Au 17.066800 29.397576 7.999679 -0.000056 0.000524 -0.000395 df Au 28.954837 14.967285 18.734072 0.000137 -0.000008 -0.000036 df Au 29.017614 15.400822 8.261096 -0.000164 -0.000202 0.000131 df Au 19.843746 9.865037 7.019137 -0.001487 -0.001529 -0.001376 df S 21.837109 6.298815 8.788050 0.000887 0.000834 0.000702 df Au 20.828713 6.593327 13.100646 -0.000226 -0.000054 -0.000033 df Au 20.641441 9.968532 19.349756 0.001410 -0.000121 0.000158 df S 20.066001 5.980919 17.429929 -0.000887 0.000340 -0.000227 df Au 26.385141 24.104619 7.171930 0.000660 -0.000269 -0.000265 df S 28.457261 27.649469 8.894424 -0.000561 0.000277 0.000165 df Au 28.638037 26.729226 13.233352 0.000254 -0.000244 -0.000008 df Au 25.628396 25.012143 19.458800 -0.000493 0.002127 0.000875 df S 29.411128 26.471826 17.597051 0.000098 -0.000884 -0.000364 df Au 10.743396 22.697185 6.946256 -0.000509 0.002010 -0.001367 df S 6.625179 22.730829 8.645144 0.000469 -0.000975 0.000690 df Au 7.262694 23.368378 12.991001 -0.000134 -0.000128 -0.000038 df Au 10.121257 21.716814 19.267921 -0.001057 -0.001221 0.000361 df S 6.994009 24.249193 17.334332 0.000627 0.000755 -0.000261 df Au 18.902317 18.878272 13.383546 0.000020 -0.000334 0.001137 df C 5.638215 15.569962 7.506675 -0.000027 0.000093 -0.000021 df C 13.577035 6.608349 6.317875 0.000048 0.000136 -0.000034 df C 6.165460 16.106965 20.508640 0.000347 -0.000145 0.000222 df C 12.510983 6.140040 17.543385 0.000100 0.000071 -0.000097 df C 3.932894 22.848624 18.187446 0.000117 -0.000124 0.000026 df C 5.143597 25.701415 7.625959 -0.000040 -0.000051 0.000178 df C 14.581875 19.606770 3.147836 -0.000051 0.000134 0.000081 df C 14.967903 21.762428 23.251026 0.000021 -0.000166 0.000160 df C 10.864401 30.519686 18.381707 -0.000021 0.000078 0.000028 df C 22.752866 31.184103 20.823811 -0.000102 0.000168 0.000056 df C 22.793501 32.059795 7.623382 0.000017 -0.000033 0.000036 df C 11.027757 29.768959 6.365429 -0.000037 -0.000216 0.000008 df C 21.862687 22.366701 3.271237 -0.000390 -0.000193 -0.000180 df C 31.774060 27.484852 7.886495 0.000120 -0.000040 -0.000050 df C 29.708606 29.809890 18.503806 0.000073 -0.000236 0.000032 df C 23.184815 20.730099 23.347989 0.000317 0.000019 -0.000198 df C 32.912388 19.889250 18.449333 -0.000082 0.000090 0.000021 df C 27.484865 9.269098 20.786999 -0.000009 0.000071 0.000127 df C 28.462825 9.147482 7.564065 0.000146 0.000173 0.000070 df C 32.548664 20.392202 6.883249 0.000177 0.000027 -0.000044 df C 20.655793 14.721289 3.184495 -0.000266 -0.000146 0.000036 df C 20.037458 3.521673 7.743049 0.000032 0.000067 0.000073 df C 22.791808 4.058145 18.401690 0.000215 0.000015 0.000115 df C 18.099073 14.131850 23.285575 0.000001 -0.000070 0.000140 df H 4.714874 14.181213 6.273890 -0.000030 -0.000029 -0.000034 df H 4.805573 17.448419 7.230785 0.000000 -0.000046 0.000026 df H 5.450231 15.001585 9.488528 -0.000009 -0.000008 0.000025 df H 11.870680 6.272923 5.187846 -0.000096 -0.000031 -0.000036 df H 14.434818 4.793619 6.833296 0.000092 -0.000037 0.000064 df H 14.935046 7.748769 5.248451 -0.000035 -0.000060 -0.000000 df H 7.813188 16.647367 21.635784 -0.000035 -0.000102 -0.000023 df H 5.114714 14.589275 21.453845 -0.000031 0.000013 -0.000071 df H 4.932041 17.749541 20.242741 -0.000017 0.000039 -0.000065 df H 14.154592 4.876668 17.586852 -0.000011 0.000008 0.000005 df H 12.016284 6.584880 15.582899 -0.000041 0.000032 0.000080 df H 10.899525 5.255378 18.504869 -0.000042 -0.000018 -0.000006 df H 3.735170 22.950876 20.249174 -0.000068 0.000092 0.000025 df H 3.807197 20.887864 17.540808 -0.000002 0.000089 -0.000004 df H 2.451035 23.982830 17.282997 0.000003 0.000118 -0.000002 df H 3.227717 25.748808 8.416840 0.000030 0.000015 -0.000020 df H 5.057722 25.698713 5.554873 -0.000058 -0.000007 -0.000071 df H 6.222977 27.331441 8.296329 0.000013 0.000056 -0.000032 df H 13.961230 17.988085 4.276498 -0.000044 0.000040 0.000030 df H 16.479493 19.245949 2.396711 0.000023 -0.000003 -0.000058 df H 13.262536 19.934108 1.582588 0.000050 -0.000026 -0.000007 df H 15.589339 23.300178 22.014965 0.000017 0.000151 -0.000063 df H 16.626877 20.829228 24.072854 0.000049 0.000005 -0.000025 df H 13.755492 22.506007 24.759400 0.000022 0.000062 -0.000023 df H 10.908386 32.197570 19.599467 0.000018 -0.000042 -0.000057 df H 8.972162 29.673733 18.387032 -0.000032 -0.000016 0.000008 df H 11.406061 31.020400 16.447362 0.000012 -0.000015 0.000055 df H 21.837627 32.698470 21.904929 0.000046 0.000037 0.000014 df H 24.742104 31.664107 20.497791 -0.000027 -0.000090 -0.000014 df H 22.628012 29.392857 21.851958 0.000049 -0.000060 -0.000080 df H 22.283740 32.596667 9.556290 0.000024 -0.000041 0.000003 df H 22.167712 33.516057 6.286486 0.000010 0.000020 -0.000036 df H 24.843682 31.784674 7.487658 -0.000034 0.000026 0.000008 df H 9.030416 30.010709 6.864432 -0.000046 -0.000018 -0.000043 df H 11.286272 27.998542 5.321996 0.000052 -0.000053 0.000046 df H 11.647773 31.380638 5.217021 -0.000073 0.000206 -0.000010 df H 20.618255 20.912892 2.477183 0.000152 0.000010 0.000089 df H 22.820402 23.382836 1.738837 0.000009 0.000111 0.000036 df H 20.751161 23.688419 4.409882 0.000119 0.000153 0.000070 df H 31.820435 27.562233 5.815956 -0.000067 0.000060 0.000028 df H 32.663215 25.745066 8.557464 -0.000040 0.000036 0.000018 df H 32.750798 29.132232 8.679896 0.000023 0.000010 0.000000 df H 28.102874 30.917225 17.812378 0.000053 0.000055 -0.000019 df H 31.468242 30.530276 17.675428 0.000012 -0.000061 0.000025 df H 29.814567 29.903142 20.572261 0.000019 -0.000001 -0.000020 df H 21.538344 19.806955 24.207887 -0.000005 -0.000046 0.000147 df H 24.471297 21.393971 24.830579 -0.000185 -0.000013 0.000029 df H 24.154619 19.388537 22.107465 -0.000113 0.000072 -0.000008 df H 33.149380 21.947252 18.541360 -0.000007 0.000006 -0.000040 df H 33.004584 19.257335 16.480122 0.000036 -0.000079 -0.000018 df H 34.374283 18.947051 19.578561 0.000010 0.000008 0.000005 df H 26.939073 7.299244 20.446129 0.000038 0.000022 -0.000043 df H 25.965782 10.249073 21.792592 0.000013 -0.000056 -0.000028 df H 29.233031 9.321760 21.900246 -0.000035 -0.000033 -0.000085 df H 29.086507 9.196096 9.536630 0.000016 -0.000008 0.000032 df H 30.100448 9.053863 6.294959 0.000006 -0.000039 -0.000040 df H 27.219077 7.517535 7.260664 -0.000018 -0.000022 0.000040 df H 33.763985 21.961616 7.478275 -0.000018 -0.000029 0.000042 df H 30.951382 21.113002 5.778284 -0.000024 0.000013 0.000036 df H 33.657660 19.053023 5.754145 -0.000086 0.000040 0.000017 df H 22.349377 15.024150 4.333385 0.000170 0.000058 0.000073 df H 20.016810 16.530698 2.401409 0.000052 0.000089 -0.000016 df H 21.064977 13.400496 1.639286 -0.000067 0.000040 -0.000105 df H 18.070962 3.631739 8.368809 -0.000056 -0.000015 -0.000046 df H 20.941103 1.843744 8.560640 0.000006 -0.000048 0.000047 df H 20.127328 3.438537 5.673900 -0.000032 0.000032 0.000005 df H 24.567001 4.911583 17.769457 -0.000028 -0.000033 -0.000006 df H 22.570173 2.179357 17.551211 0.000031 -0.000051 -0.000042 df H 22.754918 3.904240 20.469290 -0.000045 -0.000061 0.000036 df H 18.081719 16.020697 24.138372 0.000007 0.000034 -0.000025 df H 18.003407 12.685426 24.768244 -0.000026 -0.000006 -0.000066 df H 16.491313 13.939866 21.996689 -0.000046 0.000000 0.000010 df binding energy -20.8384220Ha -567.04256eV -13076.568kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8276858Ha Electrostatic = -0.2676001Ha Exchange-correlation = 7.3445489Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936073Ha ===================== Total DFT-D energy = -18979.0208321Ha Total Energy Binding E Time Iter Ef -18979.020832Ha -20.8384220Ha 35.3m 14 Df binding energy extrapolated to T=0K -20.8384220 Ha -567.04256 eV Evaluating last optimization step: Predicted energy change = -0.401E-04 Ha Actual energy change = -0.513E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.324319 9.825848 9.401429 2 S 6.970283 10.245246 11.379962 3 Au 8.947766 11.204342 4.704775 4 S 7.809453 11.908029 2.672660 5 Au 9.513033 12.872568 7.081689 6 Au 11.638392 14.287290 8.296723 7 Au 7.023690 13.507767 5.826011 8 Au 7.742995 8.139929 7.041687 9 Au 5.438209 9.311687 8.189609 10 Au 8.487027 5.670271 5.811898 11 Au 12.320418 11.900267 7.141179 12 Au 14.253425 10.722136 8.755393 13 Au 11.564651 13.973859 5.477880 14 Au 14.551897 10.858651 5.959420 15 Au 7.216172 11.063275 7.044607 16 S 3.748971 7.903459 9.189817 17 S 16.649975 9.934678 5.164886 18 Au 12.736102 8.992090 7.136267 19 Au 10.626578 11.480181 9.443687 20 S 11.654417 12.430712 11.427785 21 Au 11.647988 10.343859 4.763791 22 S 12.842147 10.976212 2.739287 23 Au 12.857304 6.421361 8.298260 24 S 11.268188 15.375842 3.553899 25 S 11.208332 16.402464 9.382524 26 Au 10.472739 7.041343 7.101137 27 S 14.893307 5.681663 9.369557 28 Au 12.673096 6.703729 5.471268 29 S 14.096300 6.345523 3.569550 30 S 15.780618 10.137679 10.514167 31 Au 8.447640 5.936883 8.630313 32 S 7.082524 4.764503 10.221003 33 S 6.689176 4.336181 4.902490 34 S 6.802456 15.750484 4.933009 35 Au 10.917448 8.664377 9.451497 36 S 11.177958 7.287926 11.439497 37 Au 9.547698 8.438621 4.713948 38 S 9.546562 7.105147 2.677560 39 Au 7.211244 13.350548 8.631262 40 Au 5.818940 9.366022 5.376518 41 S 4.751738 8.353069 3.475830 42 S 6.896160 14.901008 10.442190 43 Au 5.438977 6.350814 9.685812 44 Au 5.735921 6.354859 4.197307 45 Au 9.055165 15.638131 9.902754 46 Au 9.031362 15.556527 4.233248 47 Au 15.322240 7.920346 9.913644 48 Au 15.355460 8.149764 4.371584 49 Au 10.500858 5.220353 3.714367 50 S 11.555701 3.333189 4.650436 51 Au 11.022080 3.489038 6.932563 52 Au 10.922980 5.275120 10.239450 53 S 10.618470 3.164966 9.223521 54 Au 13.962415 12.755615 3.795222 55 S 15.058934 14.631469 4.706727 56 Au 15.154597 14.144497 7.002788 57 Au 13.561963 13.235856 10.297154 58 S 15.563699 14.008287 9.311958 59 Au 5.685160 12.010833 3.675800 60 S 3.505894 12.028637 4.574813 61 Au 3.843252 12.366013 6.874541 62 Au 5.355938 11.492043 10.196145 63 S 3.701070 12.832120 9.172933 64 Au 10.002675 9.989952 7.082267 65 C 2.983615 8.239269 3.972361 66 C 7.184657 3.496988 3.343276 67 C 3.262621 8.523439 10.852705 68 C 6.620527 3.249169 9.283560 69 C 2.081198 12.090971 9.624382 70 C 2.721875 13.600603 4.035483 71 C 7.716396 10.375456 1.665763 72 C 7.920673 11.516181 12.303913 73 C 5.749193 16.150322 9.727181 74 C 12.040298 16.501917 11.019486 75 C 12.061801 16.965313 4.034120 76 C 5.835638 15.753055 3.368440 77 C 11.569236 11.835949 1.731064 78 C 16.814108 14.544357 4.173354 79 C 15.721117 15.774715 9.791793 80 C 12.268876 10.969896 12.355224 81 C 17.416486 10.524938 9.762967 82 C 14.544364 4.904996 11.000006 83 C 15.061878 4.840639 4.002731 84 C 17.224011 10.791089 3.642459 85 C 10.930575 7.790171 1.685162 86 C 10.603366 1.863589 4.097445 87 C 12.060905 2.147478 9.737755 88 C 9.577617 7.478253 12.322196 89 H 2.495004 7.504375 3.320000 90 H 2.543000 9.233306 3.826366 91 H 2.884138 7.938497 5.021113 92 H 6.281693 3.319488 2.745290 93 H 7.638577 2.536674 3.616024 94 H 7.903286 4.100472 2.777361 95 H 4.134561 8.809407 11.449164 96 H 2.706590 7.720312 11.352886 97 H 2.609924 9.392653 10.711997 98 H 7.490287 2.580622 9.306562 99 H 6.358744 3.484568 8.246115 100 H 5.767780 2.781026 9.792355 101 H 1.976567 12.145080 10.715402 102 H 2.014682 11.053382 9.282196 103 H 1.297032 12.691167 9.145768 104 H 1.708034 13.625683 4.454000 105 H 2.676431 13.599173 2.939512 106 H 3.293058 14.463175 4.390228 107 H 7.387965 9.518885 2.263025 108 H 8.720572 10.184517 1.268285 109 H 7.018232 10.548675 0.837470 110 H 8.249523 12.329923 11.649818 111 H 8.798564 11.022353 12.738806 112 H 7.279093 11.909666 13.102110 113 H 5.772469 17.038220 10.371591 114 H 4.747864 15.702663 9.729998 115 H 6.035827 16.415289 8.703569 116 H 11.555975 17.303285 11.591589 117 H 13.092958 16.755924 10.846964 118 H 11.974228 15.554030 11.563558 119 H 11.792048 17.249413 5.056971 120 H 11.730648 17.735934 3.326665 121 H 13.146710 16.819725 3.962298 122 H 4.778691 15.880983 3.632501 123 H 5.972438 14.816190 2.816279 124 H 6.163736 16.605918 2.760729 125 H 10.910710 11.066626 1.310869 126 H 12.076037 12.373664 0.920153 127 H 10.981042 12.535371 2.333609 128 H 16.838649 14.585305 3.077672 129 H 17.284629 13.623702 4.528415 130 H 17.330976 15.416113 4.593203 131 H 14.871400 16.360691 9.425905 132 H 16.652277 16.155926 9.353434 133 H 15.777190 15.824061 10.886372 134 H 11.397601 10.481389 12.810262 135 H 12.949653 11.321202 13.139777 136 H 12.782074 10.259972 11.698767 137 H 17.541896 11.613985 9.811665 138 H 17.465274 10.190543 8.720905 139 H 18.190087 10.026347 10.360528 140 H 14.255543 3.862594 10.819625 141 H 13.740500 5.423576 11.532143 142 H 15.469454 4.932863 11.589111 143 H 15.391917 4.866364 5.046568 144 H 15.928471 4.791098 3.331149 145 H 14.403716 3.978108 3.842178 146 H 17.867131 11.621587 3.957333 147 H 16.378766 11.172520 3.057736 148 H 17.810867 10.082426 3.044962 149 H 11.826781 7.950438 2.293128 150 H 10.592440 8.747669 1.270771 151 H 11.147106 7.091237 0.867473 152 H 9.562741 1.921833 4.428583 153 H 11.081555 0.975667 4.530096 154 H 10.650923 1.819595 3.002499 155 H 13.000297 2.599098 9.403192 156 H 11.943621 1.153266 9.287701 157 H 12.041384 2.066035 10.831882 158 H 9.568434 8.477788 12.773476 159 H 9.526993 6.712838 13.106790 160 H 8.726827 7.376659 11.640147 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.272E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.064165 Norm of Displacement of Cartesian Coordinates: 0.111512 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 79 -18979.0208321 -0.0000513 0.000485 0.019153 Step 79 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.513286E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.485014E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.191535E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627216Ha -20.4448063Ha 1.46E-02 35.3m 1 Ef -18978.620329Ha -20.4379194Ha 1.14E-02 35.4m 2 Ef -18978.628128Ha -20.4457176Ha 2.49E-03 35.4m 3 Ef -18978.627423Ha -20.4450129Ha 1.21E-03 35.4m 4 Ef -18978.627319Ha -20.4449088Ha 8.36E-04 35.4m 5 Ef -18978.627280Ha -20.4448703Ha 5.76E-04 35.4m 6 Ef -18978.627277Ha -20.4448674Ha 9.10E-05 35.5m 7 Ef -18978.627298Ha -20.4448884Ha 3.76E-05 35.5m 8 Ef -18978.627302Ha -20.4448924Ha 1.85E-05 35.5m 9 Ef -18978.627304Ha -20.4448938Ha 1.06E-05 35.5m 10 Ef -18978.627305Ha -20.4448951Ha 5.09E-06 35.5m 11 Ef -18978.627306Ha -20.4448960Ha 2.31E-06 35.6m 12 Ef -18978.627307Ha -20.4448966Ha 9.86E-07 35.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17075Ha -4.646eV Energy of Lowest Unoccupied Molecular Orbital: -0.11469Ha -3.121eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.730806 18.571303 17.768586 0.000137 -0.000019 -0.000288 df S 13.172247 19.359484 21.506713 0.000409 0.000633 -0.000142 df Au 16.908481 21.171404 8.891249 0.000762 -0.000319 -0.000378 df S 14.765618 22.508624 5.051882 -0.000159 -0.001015 0.000546 df Au 17.978246 24.325581 13.383398 -0.000027 0.000471 0.000236 df Au 21.998431 26.997162 15.678836 -0.000767 -0.002753 -0.000214 df Au 13.270333 25.529173 11.012774 0.000808 -0.002437 -0.000416 df Au 14.633388 15.383272 13.308669 -0.000697 -0.000558 0.000347 df Au 10.281082 17.591585 15.480576 0.002473 0.000586 0.000115 df Au 16.036970 10.716880 10.985178 0.001962 0.002121 -0.000344 df Au 23.284373 22.487254 13.494834 -0.000701 -0.000822 0.000584 df Au 26.937551 20.260439 16.543476 0.003790 0.000997 -0.000094 df Au 21.855461 26.405049 10.351305 0.001131 0.003199 -0.000639 df Au 27.499767 20.515911 11.262270 -0.002874 0.000500 -0.000551 df Au 13.635060 20.909398 13.312883 0.001951 -0.000745 0.000073 df S 7.083399 14.922767 17.357398 -0.000517 -0.000328 -0.000612 df S 31.462847 18.768265 9.757845 -0.000107 -0.000389 0.000155 df Au 24.066797 16.991345 13.485928 0.000222 -0.000057 -0.000148 df Au 20.082814 21.695452 17.847828 -0.000430 -0.000268 0.000060 df S 22.022059 23.492948 21.598368 0.000481 -0.001059 -0.000333 df Au 22.010567 19.551196 9.001965 -0.000467 -0.000126 -0.000095 df S 24.266479 20.747421 5.177000 -0.000367 0.000173 0.000204 df Au 24.295328 12.134644 15.683124 -0.001864 0.002034 0.000335 df S 21.291108 29.054302 6.717787 0.000166 -0.000354 0.000181 df S 21.185788 30.994699 17.730409 -0.000103 -0.000273 0.000150 df Au 19.789247 13.305544 13.421502 -0.000449 0.000970 -0.000165 df S 28.144248 10.739999 17.707128 -0.000087 0.000163 -0.000043 df Au 23.946531 12.668707 10.340302 0.001809 -0.002589 -0.000377 df S 26.631318 11.991001 6.743083 0.000009 0.000071 -0.000140 df S 29.826721 19.161733 19.866868 -0.000354 -0.000332 0.000164 df Au 15.963562 11.220547 16.312880 -0.000945 -0.002837 0.000717 df S 13.390282 9.008508 19.319937 -0.000189 0.000287 -0.000554 df S 12.638776 8.194419 9.268384 -0.000317 0.000550 0.000193 df S 12.852889 29.764913 9.319843 0.000249 -0.000173 0.000212 df Au 20.626944 16.372249 17.861617 -0.000167 0.000349 -0.000130 df S 21.121314 13.774368 21.618548 -0.000414 -0.000207 -0.000060 df Au 18.046021 15.945558 8.907831 0.000174 0.000669 -0.000338 df S 18.038381 13.425556 5.059926 0.000805 0.000308 0.000812 df Au 13.632804 25.232774 16.312520 -0.002533 0.002507 0.000124 df Au 10.994983 17.699649 10.163796 -0.002897 -0.000129 -0.000480 df S 8.975809 15.786913 6.573248 0.000271 -0.000334 0.000090 df S 13.037519 28.161864 19.736592 0.000307 -0.000023 -0.000040 df Au 10.279633 11.995045 18.303670 0.000639 0.000293 0.000659 df Au 10.836686 12.010003 7.936297 -0.000064 0.000013 -0.000003 df Au 17.117369 29.552096 18.714984 0.000086 -0.000121 0.000214 df Au 17.064071 29.396291 7.998357 -0.000072 0.000523 -0.000400 df Au 28.957744 14.971105 18.733879 0.000160 0.000041 -0.000028 df Au 29.016027 15.396440 8.258476 -0.000140 -0.000149 0.000074 df Au 19.840571 9.863270 7.020267 -0.001494 -0.001494 -0.001359 df S 21.836113 6.295520 8.784730 0.000869 0.000651 0.000506 df Au 20.831937 6.591389 13.099636 -0.000243 -0.000015 -0.000105 df Au 20.641640 9.968380 19.352380 0.001293 -0.000125 0.000163 df S 20.071562 5.980280 17.431400 -0.001021 0.000435 -0.000118 df Au 26.385237 24.106403 7.176214 0.000630 -0.000311 -0.000241 df S 28.459456 27.649831 8.899018 -0.000572 0.000293 0.000178 df Au 28.637760 26.729870 13.238278 0.000208 -0.000236 0.000039 df Au 25.627796 25.012786 19.462310 -0.000490 0.002216 0.000835 df S 29.410528 26.472885 17.601865 0.000116 -0.000841 -0.000343 df Au 10.748933 22.699274 6.942639 -0.000487 0.001962 -0.001344 df S 6.628086 22.730478 8.635085 0.000403 -0.000934 0.000667 df Au 7.269393 23.366014 12.980776 -0.000073 -0.000105 -0.000086 df Au 10.124711 21.715297 19.264160 -0.001009 -0.001185 0.000365 df S 6.999336 24.245649 17.324388 0.000629 0.000746 -0.000316 df Au 18.902531 18.878947 13.384130 0.000051 -0.000328 0.001110 df C 5.634971 15.570118 7.512077 -0.000028 0.000062 -0.000035 df C 13.574020 6.609312 6.320111 0.000021 0.000034 -0.000188 df C 6.154379 16.097873 20.498017 0.000283 0.000046 0.000526 df C 12.522344 6.136751 17.556193 0.000031 -0.000192 -0.000166 df C 3.938481 22.844779 18.180324 -0.000023 -0.000169 0.000050 df C 5.147621 25.702106 7.618518 0.000012 -0.000076 0.000160 df C 14.590631 19.614659 3.146873 0.000007 0.000262 0.000240 df C 14.966611 21.763417 23.253226 0.000177 -0.000044 0.000265 df C 10.870263 30.522582 18.385192 -0.000038 0.000019 0.000051 df C 22.755889 31.187205 20.824779 -0.000185 0.000253 0.000146 df C 22.790371 32.058866 7.624506 0.000017 0.000076 0.000037 df C 11.024341 29.772219 6.364620 0.000012 -0.000225 -0.000019 df C 21.863198 22.373808 3.270196 -0.000514 -0.000234 -0.000147 df C 31.776766 27.484857 7.891284 0.000223 -0.000048 -0.000078 df C 29.702129 29.811194 18.507207 -0.000008 -0.000385 -0.000001 df C 23.178783 20.732519 23.351401 0.000225 0.000214 -0.000417 df C 32.917014 19.889798 18.442569 -0.000090 0.000088 -0.000062 df C 27.484201 9.274987 20.789888 -0.000066 0.000093 0.000181 df C 28.450890 9.142335 7.553015 0.000059 0.000233 0.000007 df C 32.543386 20.386762 6.878710 0.000154 0.000057 -0.000105 df C 20.657195 14.717960 3.188895 -0.000311 -0.000244 0.000125 df C 20.036001 3.519791 7.740586 0.000163 0.000185 0.000202 df C 22.797312 4.053977 18.402747 0.000565 -0.000225 0.000321 df C 18.094258 14.132473 23.284887 -0.000259 -0.000010 0.000273 df H 4.712450 14.180542 6.279717 -0.000013 -0.000022 -0.000020 df H 4.801370 17.448127 7.235745 0.000009 -0.000025 0.000018 df H 5.447653 15.001930 9.494023 -0.000003 -0.000013 0.000015 df H 11.867205 6.274697 5.190940 -0.000051 -0.000039 0.000017 df H 14.431645 4.794270 6.834326 0.000073 -0.000013 0.000040 df H 14.932131 7.750462 5.251540 -0.000008 -0.000039 0.000020 df H 7.798903 16.648703 21.624657 -0.000046 -0.000101 -0.000064 df H 5.110361 14.577019 21.445573 -0.000033 0.000008 -0.000076 df H 4.912887 17.733517 20.227385 -0.000055 0.000039 -0.000036 df H 14.168462 4.876852 17.604249 -0.000004 0.000030 0.000002 df H 12.027487 6.575215 15.594267 -0.000047 0.000039 0.000068 df H 10.911982 5.253341 18.520244 -0.000028 0.000029 -0.000028 df H 3.743408 22.949434 20.242113 -0.000032 0.000119 0.000012 df H 3.814028 20.883141 17.536207 0.000016 0.000076 0.000009 df H 2.455433 23.977487 17.276146 0.000008 0.000116 0.000028 df H 3.231900 25.749087 8.409936 0.000024 0.000005 0.000009 df H 5.061613 25.701822 5.547451 -0.000053 0.000003 -0.000066 df H 6.227350 27.331057 8.290556 -0.000009 0.000020 -0.000038 df H 13.971318 17.993934 4.273561 -0.000053 -0.000002 0.000013 df H 16.487780 19.255264 2.393781 0.000002 -0.000006 -0.000084 df H 13.270374 19.942496 1.582335 0.000031 -0.000030 -0.000025 df H 15.587379 23.300295 22.016115 -0.000033 0.000102 -0.000041 df H 16.625392 20.831136 24.076109 0.000026 0.000002 -0.000072 df H 13.752027 22.507328 24.759565 -0.000005 0.000062 -0.000064 df H 10.914354 32.200761 19.602714 0.000031 -0.000010 -0.000041 df H 8.978084 29.676660 18.390393 -0.000006 -0.000014 -0.000003 df H 11.411756 31.023250 16.450685 0.000010 -0.000002 0.000025 df H 21.838070 32.701713 21.903182 0.000032 0.000015 -0.000041 df H 24.745016 31.668559 20.499652 0.000010 -0.000129 -0.000009 df H 22.633140 29.396709 21.854513 0.000107 -0.000068 -0.000082 df H 22.279964 32.596540 9.557013 0.000024 -0.000036 -0.000001 df H 22.164764 33.514132 6.286571 0.000002 -0.000007 -0.000022 df H 24.840535 31.783046 7.489519 -0.000027 -0.000010 0.000012 df H 9.028740 30.025661 6.865085 -0.000025 0.000032 -0.000025 df H 11.273481 27.999065 5.323681 0.000041 -0.000008 0.000046 df H 11.651034 31.378818 5.213136 -0.000100 0.000146 0.000028 df H 20.620482 20.921055 2.471529 0.000158 0.000023 0.000047 df H 22.823478 23.392083 1.740866 -0.000002 0.000131 0.000071 df H 20.750518 23.695184 4.407793 0.000185 0.000181 -0.000002 df H 31.823468 27.562047 5.820699 -0.000058 0.000062 0.000004 df H 32.665966 25.745349 8.562907 -0.000044 0.000045 0.000014 df H 32.752214 29.132805 8.684921 -0.000023 0.000015 0.000005 df H 28.096605 30.916366 17.811786 0.000059 0.000070 -0.000052 df H 31.462428 30.533992 17.682003 0.000027 -0.000030 0.000033 df H 29.804180 29.905962 20.575851 0.000019 0.000003 0.000002 df H 21.530269 19.809578 24.207775 -0.000025 -0.000042 0.000169 df H 24.461708 21.394803 24.838083 -0.000169 -0.000030 0.000096 df H 24.151396 19.389917 22.113942 -0.000088 0.000013 0.000009 df H 33.156002 21.947645 18.532378 0.000001 -0.000005 -0.000030 df H 33.006887 19.255565 16.474085 0.000051 -0.000088 0.000010 df H 34.379471 18.947775 19.571294 0.000021 0.000009 0.000013 df H 26.931123 7.306912 20.450368 0.000037 0.000010 -0.000026 df H 25.969731 10.260490 21.796982 0.000001 -0.000053 -0.000048 df H 29.234574 9.321285 21.900277 0.000018 -0.000076 -0.000076 df H 29.076141 9.184773 9.525232 0.000007 -0.000026 0.000022 df H 30.087407 9.048579 6.282535 -0.000003 -0.000038 -0.000036 df H 27.204083 7.515181 7.247118 -0.000006 -0.000043 0.000047 df H 33.755356 21.959472 7.471795 -0.000032 -0.000036 0.000033 df H 30.944398 21.103273 5.773548 -0.000018 0.000014 0.000036 df H 33.654949 19.048653 5.750735 -0.000077 0.000019 0.000005 df H 22.344304 15.030867 4.344020 0.000094 0.000089 0.000068 df H 20.016740 16.522256 2.395099 0.000054 0.000085 -0.000021 df H 21.077757 13.391795 1.651376 -0.000027 0.000039 -0.000084 df H 18.069742 3.629604 8.367093 -0.000051 -0.000011 -0.000084 df H 20.939721 1.840934 8.556005 -0.000005 -0.000044 0.000008 df H 20.123799 3.437257 5.671230 -0.000057 0.000014 -0.000015 df H 24.572714 4.909593 17.774352 -0.000070 -0.000010 -0.000060 df H 22.574956 2.178465 17.545486 -0.000015 -0.000020 -0.000065 df H 22.755129 3.893984 20.469573 -0.000121 -0.000065 -0.000014 df H 18.074439 16.022350 24.135038 0.000023 0.000022 -0.000057 df H 18.000193 12.687078 24.768609 -0.000003 -0.000025 -0.000085 df H 16.488824 13.936386 21.993971 -0.000004 -0.000010 -0.000014 df binding energy -20.8384586Ha -567.04355eV -13076.591kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8215117Ha Electrostatic = -0.2736946Ha Exchange-correlation = 7.3443875Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3935620Ha ===================== Total DFT-D energy = -18979.0208686Ha Total Energy Binding E Time Iter Ef -18979.020869Ha -20.8384586Ha 35.7m 14 Df binding energy extrapolated to T=0K -20.8384586 Ha -567.04355 eV Evaluating last optimization step: Predicted energy change = -0.272E-04 Ha Actual energy change = -0.366E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.324384 9.827510 9.402731 2 S 6.970453 10.244598 11.380862 3 Au 8.947583 11.203425 4.705046 4 S 7.813628 11.911051 2.673341 5 Au 9.513678 12.872543 7.082189 6 Au 11.641068 14.286283 8.296883 7 Au 7.022358 13.509457 5.827709 8 Au 7.743655 8.140477 7.042644 9 Au 5.440514 9.309066 8.191968 10 Au 8.486399 5.671129 5.813106 11 Au 12.321559 11.899742 7.141158 12 Au 14.254738 10.721362 8.754430 13 Au 11.565412 13.972950 5.477675 14 Au 14.552250 10.856552 5.959737 15 Au 7.215363 11.064777 7.044874 16 S 3.748373 7.896788 9.185140 17 S 16.649422 9.931738 5.163629 18 Au 12.735601 8.991433 7.136446 19 Au 10.627367 11.480739 9.444664 20 S 11.653572 12.431933 11.429364 21 Au 11.647490 10.346047 4.763635 22 S 12.841268 10.979063 2.739551 23 Au 12.856534 6.421377 8.299152 24 S 11.266769 15.374874 3.554900 25 S 11.211036 16.401688 9.382528 26 Au 10.472019 7.040991 7.102353 27 S 14.893295 5.683363 9.370209 28 Au 12.671959 6.703991 5.471852 29 S 14.092687 6.345364 3.568286 30 S 15.783621 10.139952 10.513094 31 Au 8.447553 5.937658 8.632404 32 S 7.085832 4.767097 10.223671 33 S 6.688152 4.336300 4.904618 34 S 6.801456 15.750913 4.931849 35 Au 10.915309 8.663821 9.451960 36 S 11.176918 7.289082 11.440043 37 Au 9.549543 8.438026 4.713821 38 S 9.545500 7.104498 2.677597 39 Au 7.214169 13.352609 8.632214 40 Au 5.818294 9.366251 5.378449 41 S 4.749794 8.354074 3.478413 42 S 6.899158 14.902616 10.444155 43 Au 5.439748 6.347504 9.685885 44 Au 5.734527 6.355420 4.199707 45 Au 9.058121 15.638295 9.903543 46 Au 9.029918 15.555847 4.232548 47 Au 15.323778 7.922367 9.913542 48 Au 15.354620 8.147445 4.370197 49 Au 10.499178 5.219418 3.714965 50 S 11.555174 3.331446 4.648679 51 Au 11.023786 3.488013 6.932029 52 Au 10.923086 5.275040 10.240838 53 S 10.621413 3.164628 9.224299 54 Au 13.962466 12.756559 3.797489 55 S 15.060096 14.631661 4.709157 56 Au 15.154450 14.144838 7.005395 57 Au 13.561646 13.236197 10.299011 58 S 15.563381 14.008848 9.314506 59 Au 5.688091 12.011938 3.673887 60 S 3.507432 12.028451 4.569490 61 Au 3.846797 12.364762 6.869131 62 Au 5.357766 11.491240 10.194155 63 S 3.703889 12.830245 9.167671 64 Au 10.002789 9.990309 7.082577 65 C 2.981898 8.239351 3.975220 66 C 7.183062 3.497497 3.344459 67 C 3.256757 8.518628 10.847084 68 C 6.626539 3.247429 9.290337 69 C 2.084154 12.088937 9.620613 70 C 2.724004 13.600969 4.031546 71 C 7.721029 10.379630 1.665253 72 C 7.919990 11.516704 12.305077 73 C 5.752295 16.151855 9.729025 74 C 12.041898 16.503558 11.019998 75 C 12.060145 16.964821 4.034715 76 C 5.833830 15.754780 3.368012 77 C 11.569506 11.839709 1.730513 78 C 16.815540 14.544360 4.175887 79 C 15.717690 15.775404 9.793592 80 C 12.265684 10.971177 12.357029 81 C 17.418934 10.525228 9.759387 82 C 14.544013 4.908112 11.001535 83 C 15.055563 4.837915 3.996883 84 C 17.221218 10.788210 3.640056 85 C 10.931317 7.788409 1.687490 86 C 10.602595 1.862593 4.096142 87 C 12.063818 2.145272 9.738314 88 C 9.575069 7.478583 12.321832 89 H 2.493721 7.504020 3.323083 90 H 2.540776 9.233151 3.828992 91 H 2.882774 7.938679 5.024021 92 H 6.279854 3.320427 2.746927 93 H 7.636898 2.537018 3.616570 94 H 7.901743 4.101368 2.778995 95 H 4.127002 8.810114 11.443275 96 H 2.704287 7.713826 11.348508 97 H 2.599788 9.384173 10.703871 98 H 7.497627 2.580719 9.315767 99 H 6.364672 3.479454 8.252131 100 H 5.774372 2.779948 9.800491 101 H 1.980926 12.144317 10.711665 102 H 2.018297 11.050882 9.279761 103 H 1.299359 12.688340 9.142143 104 H 1.710248 13.625830 4.450347 105 H 2.678490 13.600819 2.935585 106 H 3.295372 14.462972 4.387173 107 H 7.393303 9.521980 2.261471 108 H 8.724958 10.189447 1.266734 109 H 7.022380 10.553114 0.837336 110 H 8.248486 12.329985 11.650426 111 H 8.797778 11.023362 12.740528 112 H 7.277259 11.910365 13.102198 113 H 5.775628 17.039909 10.373310 114 H 4.750998 15.704212 9.731777 115 H 6.038841 16.416797 8.705328 116 H 11.556209 17.305001 11.590665 117 H 13.094498 16.758280 10.847949 118 H 11.976942 15.556069 11.564910 119 H 11.790049 17.249346 5.057353 120 H 11.729088 17.734915 3.326710 121 H 13.145045 16.818864 3.963283 122 H 4.777803 15.888896 3.632847 123 H 5.965669 14.816467 2.817171 124 H 6.165462 16.604955 2.758673 125 H 10.911889 11.070945 1.307877 126 H 12.077665 12.378557 0.921227 127 H 10.980701 12.538952 2.332504 128 H 16.840254 14.585207 3.080181 129 H 17.286085 13.623852 4.531295 130 H 17.331725 15.416416 4.595862 131 H 14.868083 16.360236 9.425591 132 H 16.649200 16.157893 9.356913 133 H 15.771693 15.825554 10.888272 134 H 11.393327 10.482777 12.810203 135 H 12.944578 11.321642 13.143747 136 H 12.780368 10.260702 11.702194 137 H 17.545401 11.614194 9.806912 138 H 17.466492 10.189606 8.717710 139 H 18.192833 10.026731 10.356683 140 H 14.251336 3.866651 10.821869 141 H 13.742590 5.429618 11.534466 142 H 15.470271 4.932612 11.589128 143 H 15.386431 4.860373 5.040536 144 H 15.921570 4.788302 3.324575 145 H 14.395781 3.976863 3.835010 146 H 17.862565 11.620452 3.953904 147 H 16.375070 11.167371 3.055230 148 H 17.809432 10.080113 3.043158 149 H 11.824096 7.953992 2.298756 150 H 10.592403 8.743201 1.267432 151 H 11.153869 7.086633 0.873871 152 H 9.562095 1.920704 4.427675 153 H 11.080823 0.974180 4.527643 154 H 10.649056 1.818918 3.001086 155 H 13.003320 2.598044 9.405782 156 H 11.946152 1.152794 9.284671 157 H 12.041496 2.060608 10.832031 158 H 9.564581 8.478663 12.771712 159 H 9.525292 6.713712 13.106983 160 H 8.725510 7.374818 11.638708 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.300E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.078036 Norm of Displacement of Cartesian Coordinates: 0.141503 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 80 -18979.0208686 -0.0000366 0.000349 0.030905 Step 80 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.365597E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.348815E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.309046E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627277Ha -20.4448670Ha 1.46E-02 35.7m 1 Ef -18978.620429Ha -20.4380189Ha 1.14E-02 35.8m 2 Ef -18978.628224Ha -20.4458142Ha 2.49E-03 35.8m 3 Ef -18978.627521Ha -20.4451106Ha 1.21E-03 35.8m 4 Ef -18978.627417Ha -20.4450067Ha 8.34E-04 35.8m 5 Ef -18978.627379Ha -20.4449685Ha 5.75E-04 35.8m 6 Ef -18978.627376Ha -20.4449655Ha 9.10E-05 35.9m 7 Ef -18978.627397Ha -20.4449865Ha 3.77E-05 35.9m 8 Ef -18978.627401Ha -20.4449905Ha 1.86E-05 35.9m 9 Ef -18978.627402Ha -20.4449920Ha 1.06E-05 35.9m 10 Ef -18978.627403Ha -20.4449931Ha 5.68E-06 35.9m 11 Ef -18978.627404Ha -20.4449941Ha 2.43E-06 36.0m 12 Ef -18978.627405Ha -20.4449946Ha 1.05E-06 36.0m 13 Ef -18978.627405Ha -20.4449948Ha 6.34E-07 36.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17079Ha -4.647eV Energy of Lowest Unoccupied Molecular Orbital: -0.11467Ha -3.120eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729659 18.574808 17.770713 0.000031 -0.000018 -0.000083 df S 13.170316 19.354961 21.507562 0.000441 0.000488 -0.000217 df Au 16.906927 21.170063 8.892436 0.000607 -0.000350 -0.000521 df S 14.771939 22.514347 5.055062 -0.000047 -0.000951 0.000619 df Au 17.979905 24.325998 13.384678 -0.000050 0.000441 0.000293 df Au 22.004229 26.995155 15.679912 -0.000700 -0.002799 -0.000223 df Au 13.268372 25.534055 11.016560 0.000795 -0.002405 -0.000326 df Au 14.634136 15.385801 13.309380 -0.000784 -0.000552 0.000389 df Au 10.285297 17.587730 15.484788 0.002591 0.000620 0.000199 df Au 16.034156 10.719909 10.985798 0.002048 0.002171 -0.000342 df Au 23.287061 22.486146 13.495207 -0.000647 -0.000794 0.000555 df Au 26.939745 20.258248 16.542625 0.003765 0.000977 -0.000181 df Au 21.857686 26.403355 10.351882 0.001135 0.003217 -0.000707 df Au 27.500511 20.511151 11.262801 -0.002922 0.000499 -0.000449 df Au 13.632900 20.914098 13.312991 0.001934 -0.000599 -0.000159 df S 7.083402 14.907966 17.345497 -0.000448 -0.000669 -0.000774 df S 31.461317 18.761640 9.754203 -0.000141 -0.000518 0.000299 df Au 24.065581 16.989971 13.486211 0.000240 -0.000118 -0.000183 df Au 20.085641 21.696077 17.849683 -0.000341 -0.000209 0.000145 df S 22.023186 23.492871 21.601056 0.000495 -0.001120 -0.000231 df Au 22.011057 19.556012 9.001474 -0.000408 -0.000037 -0.000147 df S 24.269450 20.750206 5.178061 -0.000344 0.000235 0.000234 df Au 24.292738 12.134469 15.684791 -0.001909 0.002037 0.000341 df S 21.288618 29.053332 6.721172 0.000062 -0.000439 0.000283 df S 21.190655 30.993334 17.731136 -0.000165 -0.000264 0.000152 df Au 19.786993 13.305160 13.423235 -0.000490 0.000929 -0.000106 df S 28.143228 10.743273 17.708835 -0.000075 0.000096 -0.000120 df Au 23.943757 12.669752 10.341117 0.001787 -0.002513 -0.000372 df S 26.622887 11.991046 6.739748 0.000124 0.000051 0.000011 df S 29.831901 19.166219 19.866385 -0.000340 -0.000254 0.000207 df Au 15.961716 11.222808 16.315360 -0.001150 -0.002910 0.000910 df S 13.398352 9.012178 19.326130 -0.000111 0.000766 -0.000735 df S 12.634834 8.196572 9.270287 -0.000347 0.000481 0.000260 df S 12.852291 29.767860 9.319399 0.000315 -0.000242 0.000095 df Au 20.622829 16.370883 17.862091 -0.000219 0.000194 -0.000037 df S 21.121718 13.777429 21.618615 -0.000258 -0.000028 -0.000167 df Au 18.049690 15.945588 8.906899 0.000225 0.000602 -0.000446 df S 18.039771 13.426244 5.059144 0.000738 0.000376 0.000784 df Au 13.639344 25.238381 16.314297 -0.002416 0.002543 0.000001 df Au 10.993528 17.702008 10.167007 -0.002905 -0.000144 -0.000466 df S 8.971881 15.792663 6.576730 0.000182 -0.000164 0.000070 df S 13.042911 28.165353 19.741166 0.000359 0.000090 0.000014 df Au 10.279649 11.985420 18.305017 0.000761 0.000075 0.000674 df Au 10.833851 12.014479 7.939576 -0.000083 0.000008 0.000024 df Au 17.122707 29.552661 18.717245 0.000116 -0.000133 0.000229 df Au 17.062338 29.397003 7.999429 -0.000082 0.000554 -0.000386 df Au 28.959215 14.975456 18.733384 0.000140 0.000068 -0.000010 df Au 29.014573 15.391528 8.253833 -0.000085 -0.000016 -0.000032 df Au 19.838068 9.862689 7.022207 -0.001473 -0.001443 -0.001349 df S 21.833087 6.292273 8.783378 0.000842 0.000487 0.000351 df Au 20.835438 6.588441 13.101132 -0.000236 0.000026 -0.000151 df Au 20.643260 9.967147 19.356986 0.001214 -0.000185 0.000200 df S 20.079017 5.978340 17.435431 -0.001004 0.000418 0.000040 df Au 26.387962 24.107918 7.179014 0.000645 -0.000339 -0.000243 df S 28.462707 27.651017 8.901215 -0.000536 0.000307 0.000186 df Au 28.638807 26.732093 13.240942 0.000160 -0.000227 0.000058 df Au 25.629246 25.012563 19.464680 -0.000480 0.002310 0.000784 df S 29.411033 26.475185 17.604635 0.000142 -0.000877 -0.000329 df Au 10.752859 22.702337 6.941750 -0.000482 0.001934 -0.001302 df S 6.628968 22.731749 8.627520 0.000296 -0.000893 0.000626 df Au 7.273358 23.364556 12.973747 0.000009 -0.000108 -0.000087 df Au 10.125671 21.712630 19.261992 -0.000991 -0.001139 0.000378 df S 7.002051 24.241868 17.318044 0.000597 0.000707 -0.000313 df Au 18.902643 18.880345 13.384489 0.000081 -0.000314 0.001069 df C 5.632008 15.572363 7.517404 -0.000007 0.000001 -0.000043 df C 13.570118 6.613138 6.320448 -0.000009 -0.000116 -0.000259 df C 6.133356 16.088692 20.479309 0.000072 0.000271 0.000678 df C 12.539265 6.129076 17.574387 -0.000058 -0.000408 -0.000184 df C 3.941843 22.840429 18.176588 -0.000164 -0.000121 0.000047 df C 5.151259 25.704179 7.610293 0.000049 -0.000065 0.000058 df C 14.599040 19.620514 3.149415 0.000067 0.000288 0.000316 df C 14.962574 21.760157 23.255572 0.000263 0.000111 0.000255 df C 10.875647 30.525362 18.388797 -0.000031 -0.000053 0.000054 df C 22.758360 31.189562 20.826603 -0.000188 0.000220 0.000170 df C 22.786388 32.059671 7.625507 0.000002 0.000162 0.000018 df C 11.023110 29.779711 6.365024 0.000042 -0.000135 -0.000032 df C 21.869220 22.375612 3.267014 -0.000403 -0.000158 -0.000037 df C 31.779770 27.485188 7.892728 0.000227 -0.000035 -0.000079 df C 29.694780 29.814153 18.509925 -0.000082 -0.000383 -0.000035 df C 23.175092 20.730715 23.352965 0.000001 0.000336 -0.000455 df C 32.921469 19.892451 18.439063 -0.000060 0.000052 -0.000131 df C 27.483296 9.283287 20.794348 -0.000097 0.000077 0.000148 df C 28.435028 9.135126 7.538105 -0.000048 0.000188 -0.000045 df C 32.536555 20.379403 6.872123 0.000043 0.000053 -0.000128 df C 20.664584 14.715119 3.194026 -0.000209 -0.000235 0.000161 df C 20.032416 3.518029 7.738728 0.000217 0.000224 0.000251 df C 22.804223 4.049602 18.404861 0.000708 -0.000409 0.000387 df C 18.093491 14.136102 23.284472 -0.000432 0.000064 0.000295 df H 4.710471 14.181850 6.285552 0.000013 -0.000004 0.000004 df H 4.796328 17.449576 7.241420 0.000013 0.000003 0.000007 df H 5.446482 15.003751 9.499341 0.000004 -0.000021 -0.000002 df H 11.863709 6.280731 5.190557 0.000021 -0.000037 0.000073 df H 14.426294 4.797070 6.832755 0.000025 0.000025 -0.000004 df H 14.929355 7.755226 5.254137 0.000016 0.000011 0.000028 df H 7.770193 16.655086 21.609774 -0.000030 -0.000075 -0.000067 df H 5.096347 14.564386 21.429133 -0.000033 -0.000005 -0.000055 df H 4.881983 17.714646 20.198276 -0.000040 0.000013 0.000001 df H 14.189835 4.875142 17.628599 0.000014 0.000038 -0.000005 df H 12.043582 6.556827 15.610164 -0.000029 0.000030 0.000025 df H 10.931893 5.245516 18.542886 -0.000004 0.000064 -0.000037 df H 3.750449 22.946042 20.238582 0.000037 0.000119 -0.000003 df H 3.818633 20.878092 17.534356 0.000031 0.000038 0.000034 df H 2.456982 23.971340 17.273503 0.000017 0.000077 0.000054 df H 3.235021 25.752116 8.400644 0.000008 -0.000011 0.000043 df H 5.067071 25.704119 5.539305 -0.000033 -0.000005 -0.000027 df H 6.231693 27.331949 8.283611 -0.000029 -0.000037 -0.000035 df H 13.982687 17.998150 4.275524 -0.000036 -0.000054 -0.000010 df H 16.496139 19.263446 2.395190 -0.000021 -0.000013 -0.000070 df H 13.277268 19.946904 1.585705 -0.000005 -0.000031 -0.000033 df H 15.583441 23.296412 22.018324 -0.000068 -0.000001 -0.000002 df H 16.620921 20.828364 24.079630 -0.000006 0.000003 -0.000100 df H 13.746110 22.503363 24.760642 -0.000019 0.000036 -0.000077 df H 10.918735 32.203829 19.606220 0.000028 0.000028 -0.000006 df H 8.983765 29.678946 18.393553 0.000021 -0.000007 -0.000012 df H 11.417006 31.026095 16.454133 -0.000002 0.000009 -0.000022 df H 21.837051 32.703690 21.902386 0.000001 -0.000017 -0.000084 df H 24.747155 31.673847 20.503243 0.000045 -0.000104 -0.000001 df H 22.637039 29.400214 21.858426 0.000112 -0.000037 -0.000044 df H 22.275132 32.599157 9.557311 0.000006 -0.000012 -0.000006 df H 22.160030 33.513080 6.286028 -0.000014 -0.000031 0.000004 df H 24.836720 31.784341 7.491052 -0.000009 -0.000041 0.000009 df H 9.029472 30.046445 6.866636 0.000005 0.000053 0.000008 df H 11.260981 28.003890 5.325998 0.000026 0.000052 0.000010 df H 11.659060 31.379994 5.210475 -0.000090 0.000017 0.000061 df H 20.628809 20.922793 2.464100 0.000075 0.000027 -0.000015 df H 22.831912 23.394587 1.739761 -0.000021 0.000089 0.000068 df H 20.752112 23.695621 4.401640 0.000158 0.000130 -0.000069 df H 31.826400 27.561258 5.822020 -0.000032 0.000046 -0.000028 df H 32.669468 25.746060 8.564895 -0.000032 0.000039 -0.000005 df H 32.754599 29.133834 8.685496 -0.000071 0.000020 0.000005 df H 28.087862 30.915429 17.811835 0.000063 0.000044 -0.000062 df H 31.454880 30.541152 17.687621 0.000059 -0.000003 0.000044 df H 29.793437 29.908833 20.578790 0.000016 -0.000017 0.000028 df H 21.524078 19.808001 24.204302 -0.000035 -0.000024 0.000098 df H 24.456134 21.390057 24.842955 -0.000065 -0.000044 0.000122 df H 24.150156 19.387924 22.117168 -0.000016 -0.000067 0.000017 df H 33.161507 21.950178 18.528858 0.000004 -0.000008 -0.000018 df H 33.009291 19.258426 16.470539 0.000050 -0.000066 0.000040 df H 34.384487 18.950045 19.566724 0.000023 0.000024 0.000024 df H 26.921832 7.316898 20.458596 0.000023 -0.000010 0.000002 df H 25.974411 10.276172 21.802692 -0.000006 -0.000026 -0.000049 df H 29.235979 9.324256 21.901744 0.000070 -0.000086 -0.000032 df H 29.062216 9.169474 9.509833 0.000005 -0.000024 -0.000002 df H 30.070163 9.041435 6.265953 -0.000018 -0.000021 -0.000023 df H 27.183501 7.512493 7.228095 0.000012 -0.000034 0.000035 df H 33.744744 21.956445 7.461732 -0.000020 -0.000024 0.000002 df H 30.935806 21.090368 5.766037 -0.000004 0.000022 0.000022 df H 33.651546 19.042311 5.746010 -0.000043 -0.000012 -0.000024 df H 22.343809 15.038213 4.356733 -0.000042 0.000083 0.000024 df H 20.023034 16.513316 2.387561 0.000038 0.000044 -0.000001 df H 21.098025 13.381851 1.666378 0.000028 0.000025 -0.000031 df H 18.066618 3.627689 8.366447 -0.000015 0.000001 -0.000087 df H 20.936444 1.838428 8.551935 -0.000014 -0.000015 -0.000034 df H 20.119016 3.436592 5.669223 -0.000046 -0.000011 -0.000031 df H 24.580031 4.907251 17.780453 -0.000091 0.000021 -0.000070 df H 22.581322 2.177120 17.541590 -0.000066 0.000036 -0.000070 df H 22.758325 3.883891 20.470992 -0.000168 -0.000046 -0.000064 df H 18.072004 16.027449 24.131071 0.000031 -0.000003 -0.000064 df H 18.001246 12.693305 24.770904 0.000015 -0.000034 -0.000069 df H 16.489403 13.935601 21.992858 0.000048 -0.000010 -0.000035 df binding energy -20.8384972Ha -567.04460eV -13076.616kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8101125Ha Electrostatic = -0.2848878Ha Exchange-correlation = 7.3440832Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3935024Ha ===================== Total DFT-D energy = -18979.0209073Ha Total Energy Binding E Time Iter Ef -18979.020907Ha -20.8384972Ha 36.1m 15 Df binding energy extrapolated to T=0K -20.8384972 Ha -567.04460 eV Evaluating last optimization step: Predicted energy change = -0.300E-04 Ha Actual energy change = -0.386E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323777 9.829365 9.403857 2 S 6.969431 10.242204 11.381312 3 Au 8.946760 11.202715 4.705675 4 S 7.816973 11.914080 2.675024 5 Au 9.514556 12.872764 7.082867 6 Au 11.644137 14.285221 8.297452 7 Au 7.021320 13.512040 5.829713 8 Au 7.744051 8.141815 7.043020 9 Au 5.442745 9.307026 8.194197 10 Au 8.484910 5.672732 5.813434 11 Au 12.322982 11.899156 7.141356 12 Au 14.255899 10.720203 8.753980 13 Au 11.566589 13.972054 5.477980 14 Au 14.552644 10.854034 5.960018 15 Au 7.214220 11.067264 7.044932 16 S 3.748375 7.888956 9.178842 17 S 16.648612 9.928232 5.161702 18 Au 12.734957 8.990706 7.136595 19 Au 10.628864 11.481069 9.445646 20 S 11.654168 12.431892 11.430786 21 Au 11.647750 10.348596 4.763375 22 S 12.842840 10.980536 2.740112 23 Au 12.855163 6.421284 8.300034 24 S 11.265452 15.374361 3.556691 25 S 11.213612 16.400966 9.382913 26 Au 10.470826 7.040788 7.103270 27 S 14.892755 5.685095 9.371112 28 Au 12.670490 6.704544 5.472284 29 S 14.088225 6.345388 3.566521 30 S 15.786362 10.142327 10.512838 31 Au 8.446576 5.938854 8.633717 32 S 7.090102 4.769039 10.226948 33 S 6.686066 4.337439 4.905625 34 S 6.801140 15.752473 4.931614 35 Au 10.913131 8.663098 9.452212 36 S 11.177132 7.290701 11.440078 37 Au 9.551485 8.438042 4.713328 38 S 9.546236 7.104863 2.677184 39 Au 7.217630 13.355576 8.633154 40 Au 5.817524 9.367499 5.380148 41 S 4.747715 8.357117 3.480256 42 S 6.902011 14.904463 10.446575 43 Au 5.439756 6.342411 9.686598 44 Au 5.733027 6.357788 4.201443 45 Au 9.060946 15.638595 9.904740 46 Au 9.029001 15.556224 4.233115 47 Au 15.324557 7.924670 9.913280 48 Au 15.353851 8.144846 4.367740 49 Au 10.497854 5.219110 3.715992 50 S 11.553572 3.329727 4.647963 51 Au 11.025639 3.486453 6.932820 52 Au 10.923943 5.274387 10.243276 53 S 10.625358 3.163601 9.226433 54 Au 13.963908 12.757361 3.798971 55 S 15.061816 14.632288 4.710320 56 Au 15.155004 14.146015 7.006805 57 Au 13.562413 13.236078 10.300265 58 S 15.563649 14.010064 9.315972 59 Au 5.690168 12.013560 3.673416 60 S 3.507899 12.029124 4.565487 61 Au 3.848896 12.363991 6.865411 62 Au 5.358274 11.489829 10.193007 63 S 3.705326 12.828244 9.164314 64 Au 10.002848 9.991048 7.082767 65 C 2.980330 8.240540 3.978039 66 C 7.180997 3.499522 3.344637 67 C 3.245632 8.513769 10.837184 68 C 6.635493 3.243367 9.299965 69 C 2.085934 12.086635 9.618636 70 C 2.725929 13.602066 4.027194 71 C 7.725479 10.382729 1.666599 72 C 7.917853 11.514979 12.306319 73 C 5.755145 16.153326 9.730932 74 C 12.043205 16.504806 11.020964 75 C 12.058037 16.965247 4.035244 76 C 5.833178 15.758744 3.368226 77 C 11.572693 11.840664 1.728829 78 C 16.817130 14.544535 4.176652 79 C 15.713801 15.776970 9.795030 80 C 12.263731 10.970222 12.357857 81 C 17.421291 10.526632 9.757532 82 C 14.543534 4.912504 11.003895 83 C 15.047169 4.834100 3.988994 84 C 17.217604 10.784316 3.636571 85 C 10.935227 7.786905 1.690206 86 C 10.600698 1.861661 4.095159 87 C 12.067475 2.142957 9.739433 88 C 9.574663 7.480503 12.321612 89 H 2.492674 7.504712 3.326171 90 H 2.538108 9.233918 3.831995 91 H 2.882154 7.939643 5.026835 92 H 6.278004 3.323620 2.746724 93 H 7.634066 2.538500 3.615738 94 H 7.900274 4.103889 2.780370 95 H 4.111809 8.813492 11.435400 96 H 2.696871 7.707141 11.339809 97 H 2.583434 9.374187 10.688467 98 H 7.508938 2.579814 9.328653 99 H 6.373189 3.469723 8.260543 100 H 5.784908 2.775808 9.812472 101 H 1.984652 12.142523 10.709796 102 H 2.020734 11.048211 9.278782 103 H 1.300179 12.685087 9.140744 104 H 1.711899 13.627433 4.445429 105 H 2.681378 13.602034 2.931274 106 H 3.297670 14.463444 4.383498 107 H 7.399320 9.524211 2.262510 108 H 8.729381 10.193776 1.267480 109 H 7.026028 10.555447 0.839119 110 H 8.246402 12.327930 11.651595 111 H 8.795413 11.021896 12.742391 112 H 7.274128 11.908267 13.102767 113 H 5.777946 17.041533 10.375165 114 H 4.754003 15.705422 9.733449 115 H 6.041620 16.418303 8.707152 116 H 11.555670 17.306047 11.590243 117 H 13.095630 16.761078 10.849849 118 H 11.979005 15.557923 11.566981 119 H 11.787492 17.250731 5.057511 120 H 11.726583 17.734358 3.326423 121 H 13.143026 16.819549 3.964094 122 H 4.778191 15.899894 3.633667 123 H 5.959054 14.819020 2.818397 124 H 6.169709 16.605578 2.757265 125 H 10.916295 11.071865 1.303946 126 H 12.082127 12.379882 0.920642 127 H 10.981545 12.539183 2.329248 128 H 16.841806 14.584790 3.080880 129 H 17.287938 13.624228 4.532347 130 H 17.332987 15.416961 4.596166 131 H 14.863457 16.359741 9.425617 132 H 16.645206 16.161682 9.359886 133 H 15.766008 15.827073 10.889827 134 H 11.390052 10.481943 12.808365 135 H 12.941629 11.319131 13.146326 136 H 12.779712 10.259648 11.703901 137 H 17.548314 11.615534 9.805049 138 H 17.467764 10.191120 8.715834 139 H 18.195487 10.027932 10.354264 140 H 14.246420 3.871936 10.826223 141 H 13.745067 5.437916 11.537488 142 H 15.471014 4.934184 11.589904 143 H 15.379062 4.852277 5.032387 144 H 15.912445 4.784521 3.315799 145 H 14.384889 3.975440 3.824943 146 H 17.856949 11.618850 3.948579 147 H 16.370523 11.160542 3.051256 148 H 17.807631 10.076757 3.040658 149 H 11.823835 7.957880 2.305484 150 H 10.595733 8.738470 1.263443 151 H 11.164594 7.081370 0.881810 152 H 9.560443 1.919690 4.427333 153 H 11.079089 0.972854 4.525489 154 H 10.646525 1.818566 3.000024 155 H 13.007192 2.596806 9.409010 156 H 11.949521 1.152082 9.282609 157 H 12.043187 2.055266 10.832782 158 H 9.563293 8.481361 12.769613 159 H 9.525849 6.717008 13.108198 160 H 8.725816 7.374402 11.638119 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.272E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.080107 Norm of Displacement of Cartesian Coordinates: 0.143686 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 81 -18979.0209073 -0.0000386 0.000392 0.033676 Step 81 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.386227E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.392344E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.336760E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627390Ha -20.4449798Ha 1.46E-02 36.2m 1 Ef -18978.620532Ha -20.4381222Ha 1.14E-02 36.2m 2 Ef -18978.628326Ha -20.4459162Ha 2.49E-03 36.2m 3 Ef -18978.627623Ha -20.4452133Ha 1.21E-03 36.2m 4 Ef -18978.627519Ha -20.4451094Ha 8.32E-04 36.2m 5 Ef -18978.627481Ha -20.4450713Ha 5.75E-04 36.3m 6 Ef -18978.627479Ha -20.4450685Ha 9.09E-05 36.3m 7 Ef -18978.627500Ha -20.4450895Ha 3.77E-05 36.3m 8 Ef -18978.627504Ha -20.4450935Ha 1.86E-05 36.3m 9 Ef -18978.627505Ha -20.4450950Ha 1.06E-05 36.3m 10 Ef -18978.627506Ha -20.4450960Ha 5.76E-06 36.4m 11 Ef -18978.627507Ha -20.4450970Ha 2.44E-06 36.4m 12 Ef -18978.627508Ha -20.4450976Ha 1.06E-06 36.4m 13 Ef -18978.627508Ha -20.4450977Ha 6.40E-07 36.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17082Ha -4.648eV Energy of Lowest Unoccupied Molecular Orbital: -0.11465Ha -3.120eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.727544 18.578081 17.771675 -0.000131 -0.000008 0.000100 df S 13.166580 19.348850 21.507089 0.000490 0.000398 -0.000238 df Au 16.904355 21.168967 8.893805 0.000375 -0.000374 -0.000646 df S 14.774937 22.518073 5.058943 0.000076 -0.000843 0.000778 df Au 17.981368 24.326457 13.385922 -0.000074 0.000418 0.000334 df Au 22.009089 26.993195 15.681655 -0.000628 -0.002853 -0.000233 df Au 13.266979 25.539275 11.020024 0.000778 -0.002417 -0.000237 df Au 14.634536 15.389040 13.308426 -0.000865 -0.000524 0.000414 df Au 10.288904 17.585173 15.487608 0.002680 0.000608 0.000272 df Au 16.030490 10.723408 10.984310 0.002108 0.002182 -0.000369 df Au 23.289587 22.485089 13.495807 -0.000630 -0.000764 0.000547 df Au 26.940884 20.255688 16.543104 0.003735 0.000960 -0.000160 df Au 21.860008 26.402044 10.353381 0.001134 0.003210 -0.000713 df Au 27.501202 20.506717 11.262804 -0.002954 0.000485 -0.000414 df Au 13.630319 20.919416 13.312401 0.001906 -0.000442 -0.000400 df S 7.083821 14.896211 17.333634 -0.000382 -0.000786 -0.000720 df S 31.459807 18.755774 9.749772 -0.000186 -0.000618 0.000361 df Au 24.064390 16.988730 13.486123 0.000243 -0.000176 -0.000221 df Au 20.089174 21.695553 17.850919 -0.000210 -0.000148 0.000212 df S 22.027102 23.489332 21.602722 0.000460 -0.001133 -0.000240 df Au 22.012812 19.560295 9.000591 -0.000294 0.000028 -0.000220 df S 24.276653 20.749000 5.179215 -0.000339 0.000284 0.000228 df Au 24.289790 12.134170 15.685913 -0.001949 0.002042 0.000357 df S 21.286525 29.053613 6.725401 -0.000044 -0.000470 0.000360 df S 21.193253 30.991932 17.732637 -0.000221 -0.000199 0.000159 df Au 19.784522 13.304883 13.423705 -0.000512 0.000898 -0.000044 df S 28.141597 10.746073 17.710607 -0.000064 0.000027 -0.000138 df Au 23.941363 12.671101 10.341254 0.001774 -0.002450 -0.000381 df S 26.615149 11.991314 6.735969 0.000177 0.000073 0.000125 df S 29.835213 19.169850 19.867702 -0.000306 -0.000176 0.000211 df Au 15.958726 11.225171 16.315538 -0.001250 -0.002903 0.000968 df S 13.405030 9.013953 19.331739 -0.000037 0.000895 -0.000854 df S 12.630087 8.199841 9.269406 -0.000368 0.000384 0.000250 df S 12.852382 29.772161 9.321245 0.000398 -0.000300 0.000011 df Au 20.619449 16.369413 17.861866 -0.000217 0.000052 0.000071 df S 21.124017 13.780542 21.617737 -0.000245 0.000143 -0.000226 df Au 18.053119 15.946861 8.905058 0.000226 0.000556 -0.000543 df S 18.044710 13.429138 5.057029 0.000623 0.000433 0.000824 df Au 13.645259 25.243988 16.315782 -0.002296 0.002591 -0.000121 df Au 10.992410 17.705338 10.168680 -0.002912 -0.000165 -0.000462 df S 8.968812 15.800187 6.577824 0.000129 0.000000 0.000026 df S 13.045884 28.167200 19.746122 0.000399 0.000166 0.000064 df Au 10.277218 11.975982 18.307027 0.000722 -0.000035 0.000683 df Au 10.831850 12.020891 7.940701 -0.000092 0.000006 0.000068 df Au 17.125619 29.552675 18.720282 0.000128 -0.000144 0.000242 df Au 17.061503 29.399639 8.003018 -0.000085 0.000602 -0.000360 df Au 28.958827 14.979439 18.732643 0.000080 0.000066 0.000005 df Au 29.013854 15.386799 8.248842 -0.000016 0.000097 -0.000109 df Au 19.837348 9.864286 7.024331 -0.001434 -0.001397 -0.001330 df S 21.829078 6.290988 8.784590 0.000826 0.000421 0.000298 df Au 20.837710 6.586118 13.104501 -0.000203 0.000045 -0.000144 df Au 20.644915 9.966189 19.361101 0.001203 -0.000281 0.000224 df S 20.084685 5.976703 17.440174 -0.000842 0.000303 0.000182 df Au 26.392330 24.108559 7.179365 0.000703 -0.000338 -0.000274 df S 28.465407 27.652604 8.900506 -0.000479 0.000306 0.000175 df Au 28.640222 26.735628 13.240741 0.000135 -0.000216 0.000038 df Au 25.632495 25.011151 19.465386 -0.000470 0.002352 0.000743 df S 29.412249 26.478914 17.604670 0.000167 -0.000984 -0.000332 df Au 10.754171 22.705420 6.943611 -0.000490 0.001930 -0.001246 df S 6.627514 22.734506 8.623899 0.000194 -0.000874 0.000566 df Au 7.273389 23.365025 12.971116 0.000062 -0.000147 -0.000029 df Au 10.124326 21.710012 19.261015 -0.000994 -0.001083 0.000377 df S 7.001968 24.239589 17.316274 0.000552 0.000659 -0.000250 df Au 18.902593 18.882004 13.384278 0.000100 -0.000292 0.001031 df C 5.630211 15.576272 7.521785 0.000031 -0.000049 -0.000033 df C 13.566229 6.618749 6.318637 -0.000018 -0.000212 -0.000208 df C 6.109321 16.081139 20.458016 -0.000185 0.000383 0.000564 df C 12.555369 6.120109 17.593128 -0.000113 -0.000462 -0.000143 df C 3.942351 22.837197 18.174797 -0.000222 -0.000002 0.000016 df C 5.152933 25.707162 7.603141 0.000044 -0.000029 -0.000059 df C 14.604014 19.622953 3.153355 0.000087 0.000190 0.000245 df C 14.956683 21.753577 23.257795 0.000216 0.000212 0.000135 df C 10.878400 30.526739 18.393316 0.000003 -0.000091 0.000034 df C 22.759900 31.188919 20.828575 -0.000098 0.000073 0.000105 df C 22.783325 32.061237 7.627111 -0.000016 0.000171 -0.000005 df C 11.023571 29.788012 6.366899 0.000031 0.000001 0.000003 df C 21.879152 22.370518 3.262547 -0.000108 -0.000008 0.000089 df C 31.781716 27.484887 7.891385 0.000120 -0.000006 -0.000049 df C 29.688884 29.819051 18.510459 -0.000102 -0.000218 -0.000051 df C 23.177056 20.724815 23.352572 -0.000227 0.000316 -0.000275 df C 32.924383 19.896785 18.439677 -0.000003 0.000002 -0.000144 df C 27.482356 9.291856 20.798985 -0.000079 0.000024 0.000052 df C 28.420190 9.128363 7.524397 -0.000125 0.000069 -0.000070 df C 32.531682 20.372447 6.865687 -0.000079 0.000017 -0.000111 df C 20.675609 14.713942 3.196306 -0.000018 -0.000120 0.000117 df C 20.027891 3.517727 7.738182 0.000162 0.000171 0.000187 df C 22.809372 4.048708 18.407608 0.000545 -0.000414 0.000258 df C 18.097603 14.141322 23.285901 -0.000414 0.000104 0.000196 df H 4.708993 14.184799 6.290913 0.000029 0.000014 0.000022 df H 4.792091 17.452568 7.246551 0.000007 0.000020 -0.000000 df H 5.447353 15.007347 9.503827 0.000005 -0.000024 -0.000015 df H 11.860830 6.289452 5.186625 0.000069 -0.000021 0.000091 df H 14.420014 4.801156 6.829018 -0.000022 0.000051 -0.000034 df H 14.927336 7.761338 5.255085 0.000018 0.000053 0.000021 df H 7.736517 16.663405 21.595025 0.000010 -0.000028 -0.000020 df H 5.078194 14.553613 21.409224 -0.000022 -0.000017 -0.000022 df H 4.848759 17.697424 20.165211 0.000023 -0.000031 0.000027 df H 14.210613 4.872407 17.653338 0.000031 0.000030 -0.000005 df H 12.058504 6.535959 15.626500 0.000004 0.000009 -0.000019 df H 10.951776 5.235393 18.566658 0.000014 0.000068 -0.000026 df H 3.752875 22.941047 20.237008 0.000093 0.000080 -0.000009 df H 3.820124 20.874900 17.532233 0.000037 0.000000 0.000057 df H 2.456213 23.967051 17.272811 0.000024 0.000021 0.000057 df H 3.235641 25.756871 8.391037 -0.000009 -0.000024 0.000061 df H 5.071793 25.705020 5.532225 -0.000009 -0.000031 0.000021 df H 6.233920 27.334322 8.276812 -0.000034 -0.000077 -0.000025 df H 13.991380 17.999833 4.280393 -0.000001 -0.000080 -0.000020 df H 16.501368 19.268513 2.398733 -0.000031 -0.000019 -0.000024 df H 13.280351 19.947027 1.590737 -0.000037 -0.000034 -0.000022 df H 15.579011 23.289911 22.021784 -0.000058 -0.000089 0.000026 df H 16.614240 20.821552 24.083294 -0.000024 0.000006 -0.000087 df H 13.739012 22.495382 24.762555 -0.000009 -0.000004 -0.000051 df H 10.919773 32.204862 19.611447 0.000010 0.000046 0.000025 df H 8.986888 29.679537 18.397120 0.000030 0.000000 -0.000016 df H 11.419871 31.028329 16.458833 -0.000016 0.000013 -0.000052 df H 21.835868 32.701741 21.903986 -0.000025 -0.000036 -0.000079 df H 24.748056 31.676952 20.506695 0.000049 -0.000022 0.000004 df H 22.639299 29.400110 21.861294 0.000054 0.000015 0.000009 df H 22.271663 32.602539 9.558342 -0.000018 0.000014 -0.000010 df H 22.156035 33.513169 6.286486 -0.000024 -0.000035 0.000023 df H 24.833850 31.786919 7.492618 0.000009 -0.000045 0.000001 df H 9.031528 30.066459 6.868612 0.000025 0.000040 0.000032 df H 11.251259 28.009379 5.330207 0.000010 0.000082 -0.000037 df H 11.668895 31.381815 5.209052 -0.000035 -0.000102 0.000055 df H 20.641715 20.915883 2.457187 -0.000043 0.000018 -0.000059 df H 22.842993 23.389143 1.735883 -0.000037 0.000006 0.000025 df H 20.755380 23.687954 4.393628 0.000048 0.000027 -0.000085 df H 31.828152 27.558821 5.820543 -0.000006 0.000020 -0.000045 df H 32.671552 25.746010 8.564373 -0.000011 0.000020 -0.000026 df H 32.757408 29.133949 8.682148 -0.000087 0.000022 -0.000001 df H 28.079513 30.915973 17.811653 0.000062 -0.000004 -0.000044 df H 31.447956 30.550105 17.689384 0.000085 0.000004 0.000052 df H 29.785913 29.912854 20.579435 0.000006 -0.000045 0.000037 df H 21.524743 19.800920 24.199178 -0.000022 -0.000007 -0.000025 df H 24.457800 21.382036 24.843945 0.000059 -0.000046 0.000086 df H 24.154360 19.383842 22.116208 0.000060 -0.000109 0.000013 df H 33.164266 21.954450 18.531747 -0.000001 -0.000003 -0.000009 df H 33.010666 19.265561 16.470256 0.000032 -0.000028 0.000051 df H 34.387932 18.953327 19.565655 0.000014 0.000042 0.000031 df H 26.913153 7.326887 20.467887 -0.000001 -0.000023 0.000022 df H 25.978905 10.292064 21.808453 0.000000 0.000012 -0.000026 df H 29.236941 9.329330 21.903776 0.000084 -0.000055 0.000016 df H 29.048539 9.155725 9.495824 0.000011 -0.000002 -0.000022 df H 30.054469 9.034769 6.251243 -0.000026 0.000002 -0.000005 df H 27.164005 7.510326 7.210071 0.000022 -0.000002 0.000009 df H 33.735998 21.953711 7.452431 0.000010 0.000002 -0.000030 df H 30.930110 21.077919 5.757331 0.000010 0.000033 0.000003 df H 33.650939 19.036322 5.742360 -0.000004 -0.000031 -0.000048 df H 22.348221 15.045968 4.365086 -0.000147 0.000057 -0.000030 df H 20.032851 16.505959 2.377483 0.000010 -0.000011 0.000018 df H 21.119701 13.372924 1.678713 0.000074 0.000000 0.000028 df H 18.062518 3.627297 8.366938 0.000031 0.000011 -0.000053 df H 20.932365 1.837866 8.550112 -0.000009 0.000017 -0.000052 df H 20.114861 3.437594 5.668665 -0.000000 -0.000026 -0.000033 df H 24.585625 4.908383 17.786992 -0.000074 0.000045 -0.000024 df H 22.588077 2.177794 17.540885 -0.000086 0.000084 -0.000051 df H 22.762117 3.878977 20.473400 -0.000155 -0.000024 -0.000078 df H 18.075994 16.034087 24.129330 0.000027 -0.000023 -0.000040 df H 18.007720 12.701853 24.775855 0.000016 -0.000026 -0.000028 df H 16.492497 13.937455 21.996263 0.000076 -0.000001 -0.000037 df binding energy -20.8385311Ha -567.04552eV -13076.637kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7979018Ha Electrostatic = -0.2969291Ha Exchange-correlation = 7.3438108Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3934334Ha ===================== Total DFT-D energy = -18979.0209412Ha Total Energy Binding E Time Iter Ef -18979.020941Ha -20.8385311Ha 36.5m 15 Df binding energy extrapolated to T=0K -20.8385311 Ha -567.04552 eV Evaluating last optimization step: Predicted energy change = -0.272E-04 Ha Actual energy change = -0.339E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.322658 9.831097 9.404365 2 S 6.967454 10.238970 11.381062 3 Au 8.945400 11.202135 4.706399 4 S 7.818560 11.916051 2.677078 5 Au 9.515330 12.873007 7.083525 6 Au 11.646708 14.284184 8.298374 7 Au 7.020583 13.514802 5.831546 8 Au 7.744263 8.143529 7.042516 9 Au 5.444653 9.305673 8.195689 10 Au 8.482970 5.674583 5.812647 11 Au 12.324319 11.898597 7.141673 12 Au 14.256502 10.718849 8.754234 13 Au 11.567818 13.971360 5.478773 14 Au 14.553010 10.851687 5.960019 15 Au 7.212854 11.070078 7.044619 16 S 3.748597 7.882735 9.172564 17 S 16.647813 9.925128 5.159357 18 Au 12.734327 8.990049 7.136549 19 Au 10.630733 11.480792 9.446300 20 S 11.656240 12.430019 11.431668 21 Au 11.648678 10.350863 4.762907 22 S 12.846652 10.979898 2.740723 23 Au 12.853603 6.421126 8.300628 24 S 11.264344 15.374510 3.558929 25 S 11.214987 16.400224 9.383708 26 Au 10.469518 7.040641 7.103519 27 S 14.891892 5.686577 9.372050 28 Au 12.669223 6.705258 5.472356 29 S 14.084131 6.345530 3.564522 30 S 15.788115 10.144248 10.513535 31 Au 8.444994 5.940105 8.633811 32 S 7.093636 4.769979 10.229916 33 S 6.683554 4.339169 4.905158 34 S 6.801187 15.754749 4.932590 35 Au 10.911342 8.662320 9.452092 36 S 11.178349 7.292349 11.439614 37 Au 9.553299 8.438716 4.712354 38 S 9.548849 7.106394 2.676065 39 Au 7.220760 13.358543 8.633940 40 Au 5.816933 9.369261 5.381034 41 S 4.746091 8.361099 3.480835 42 S 6.903584 14.905440 10.449198 43 Au 5.438469 6.337417 9.687661 44 Au 5.731968 6.361182 4.202038 45 Au 9.062487 15.638602 9.906347 46 Au 9.028558 15.557619 4.235015 47 Au 15.324351 7.926778 9.912888 48 Au 15.353470 8.142344 4.365099 49 Au 10.497472 5.219956 3.717116 50 S 11.551451 3.329048 4.648605 51 Au 11.026841 3.485223 6.934603 52 Au 10.924818 5.273880 10.245453 53 S 10.628358 3.162735 9.228943 54 Au 13.966220 12.757700 3.799156 55 S 15.063244 14.633128 4.709945 56 Au 15.155753 14.147885 7.006698 57 Au 13.564132 13.235331 10.300638 58 S 15.564292 14.012038 9.315990 59 Au 5.690862 12.015191 3.674401 60 S 3.507129 12.030583 4.563571 61 Au 3.848912 12.364239 6.864019 62 Au 5.357563 11.488443 10.192490 63 S 3.705282 12.827038 9.163377 64 Au 10.002822 9.991926 7.082655 65 C 2.979379 8.242608 3.980357 66 C 7.178939 3.502491 3.343679 67 C 3.232914 8.509772 10.825916 68 C 6.644015 3.238622 9.309882 69 C 2.086202 12.084924 9.617689 70 C 2.726815 13.603644 4.023409 71 C 7.728111 10.384020 1.668684 72 C 7.914736 11.511497 12.307495 73 C 5.756601 16.154054 9.733324 74 C 12.044021 16.504465 11.022007 75 C 12.056416 16.966076 4.036093 76 C 5.833423 15.763137 3.369218 77 C 11.577948 11.837968 1.726466 78 C 16.818160 14.544376 4.175941 79 C 15.710681 15.779562 9.795313 80 C 12.264770 10.967100 12.357649 81 C 17.422833 10.528925 9.757857 82 C 14.543036 4.917039 11.006349 83 C 15.039317 4.830522 3.981740 84 C 17.215025 10.780635 3.633165 85 C 10.941061 7.786283 1.691413 86 C 10.598304 1.861501 4.094870 87 C 12.070200 2.142484 9.740887 88 C 9.576839 7.483265 12.322368 89 H 2.491892 7.506272 3.329008 90 H 2.535866 9.235501 3.834710 91 H 2.882615 7.941546 5.029209 92 H 6.276481 3.328235 2.744644 93 H 7.630743 2.540663 3.613761 94 H 7.899206 4.107123 2.780871 95 H 4.093989 8.817894 11.427595 96 H 2.687265 7.701440 11.329273 97 H 2.565853 9.365074 10.670970 98 H 7.519933 2.578367 9.341744 99 H 6.381086 3.458681 8.269187 100 H 5.795430 2.770450 9.825052 101 H 1.985936 12.139879 10.708964 102 H 2.021523 11.046522 9.277658 103 H 1.299772 12.682817 9.140378 104 H 1.712228 13.629949 4.440346 105 H 2.683877 13.602511 2.927528 106 H 3.298848 14.464700 4.379900 107 H 7.403919 9.525101 2.265086 108 H 8.732148 10.196458 1.269355 109 H 7.027659 10.555512 0.841782 110 H 8.244057 12.324490 11.653426 111 H 8.791877 11.018291 12.744330 112 H 7.270372 11.904044 13.103780 113 H 5.778495 17.042079 10.377931 114 H 4.755656 15.705735 9.735337 115 H 6.043135 16.419485 8.709640 116 H 11.555044 17.305016 11.591090 117 H 13.096107 16.762721 10.851676 118 H 11.980201 15.557868 11.568499 119 H 11.785656 17.252520 5.058057 120 H 11.724469 17.734405 3.326665 121 H 13.141508 16.820913 3.964923 122 H 4.779279 15.910485 3.634713 123 H 5.953910 14.821925 2.820624 124 H 6.174913 16.606541 2.756512 125 H 10.923125 11.068209 1.300287 126 H 12.087991 12.377002 0.918590 127 H 10.983274 12.535125 2.325008 128 H 16.842732 14.583500 3.080099 129 H 17.289041 13.624202 4.532071 130 H 17.334474 15.417022 4.594395 131 H 14.859039 16.360028 9.425521 132 H 16.641542 16.166419 9.360819 133 H 15.762027 15.829201 10.890168 134 H 11.390403 10.478195 12.805653 135 H 12.942511 11.314886 13.146849 136 H 12.781937 10.257487 11.703393 137 H 17.549774 11.617795 9.806578 138 H 17.468492 10.194896 8.715684 139 H 18.197310 10.029669 10.353699 140 H 14.241827 3.877222 10.831139 141 H 13.747444 5.446326 11.540536 142 H 15.471523 4.936869 11.590979 143 H 15.371825 4.845001 5.024974 144 H 15.904140 4.780994 3.308015 145 H 14.374573 3.974294 3.815405 146 H 17.852321 11.617404 3.943656 147 H 16.367509 11.153954 3.046648 148 H 17.807310 10.073588 3.038726 149 H 11.826169 7.961984 2.309904 150 H 10.600928 8.734577 1.258110 151 H 11.176064 7.076647 0.888336 152 H 9.558273 1.919483 4.427593 153 H 11.076931 0.972557 4.524525 154 H 10.644326 1.819097 2.999728 155 H 13.010152 2.597404 9.412471 156 H 11.953096 1.152439 9.282237 157 H 12.045193 2.052666 10.834056 158 H 9.565404 8.484873 12.768692 159 H 9.529275 6.721531 13.110818 160 H 8.727454 7.375384 11.639921 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.252E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.081163 Norm of Displacement of Cartesian Coordinates: 0.131880 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 82 -18979.0209412 -0.0000339 0.000413 0.029327 Step 82 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.338891E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.412977E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.293271E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627519Ha -20.4451089Ha 1.46E-02 36.6m 1 Ef -18978.620637Ha -20.4382268Ha 1.14E-02 36.6m 2 Ef -18978.628431Ha -20.4460205Ha 2.49E-03 36.6m 3 Ef -18978.627728Ha -20.4453176Ha 1.21E-03 36.7m 4 Ef -18978.627624Ha -20.4452136Ha 8.32E-04 36.7m 5 Ef -18978.627586Ha -20.4451757Ha 5.74E-04 36.7m 6 Ef -18978.627583Ha -20.4451729Ha 9.08E-05 36.7m 7 Ef -18978.627604Ha -20.4451940Ha 3.77E-05 36.7m 8 Ef -18978.627608Ha -20.4451980Ha 1.86E-05 36.8m 9 Ef -18978.627609Ha -20.4451994Ha 1.06E-05 36.8m 10 Ef -18978.627611Ha -20.4452006Ha 5.53E-06 36.8m 11 Ef -18978.627612Ha -20.4452015Ha 2.40E-06 36.8m 12 Ef -18978.627612Ha -20.4452021Ha 1.04E-06 36.8m 13 Ef -18978.627612Ha -20.4452022Ha 6.26E-07 36.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17084Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11463Ha -3.119eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.725108 18.581160 17.771268 -0.000293 0.000017 0.000239 df S 13.162145 19.342958 21.505317 0.000537 0.000370 -0.000222 df Au 16.901318 21.167768 8.894878 0.000137 -0.000399 -0.000725 df S 14.775435 22.519637 5.062303 0.000190 -0.000738 0.000978 df Au 17.982298 24.326602 13.386783 -0.000093 0.000395 0.000362 df Au 22.012358 26.991173 15.683783 -0.000557 -0.002906 -0.000231 df Au 13.265791 25.544010 11.022593 0.000746 -0.002466 -0.000181 df Au 14.634962 15.392404 13.305929 -0.000930 -0.000478 0.000420 df Au 10.292128 17.583413 15.488974 0.002730 0.000551 0.000342 df Au 16.026529 10.726665 10.981165 0.002133 0.002155 -0.000422 df Au 23.291700 22.484059 13.496310 -0.000648 -0.000733 0.000554 df Au 26.940900 20.252943 16.544520 0.003705 0.000942 -0.000051 df Au 21.862024 26.400929 10.355305 0.001139 0.003189 -0.000664 df Au 27.501887 20.502851 11.262170 -0.002965 0.000464 -0.000441 df Au 13.627301 20.924657 13.311022 0.001856 -0.000287 -0.000622 df S 7.084526 14.889031 17.323280 -0.000337 -0.000680 -0.000477 df S 31.458738 18.751190 9.745159 -0.000234 -0.000650 0.000295 df Au 24.063317 16.987643 13.485526 0.000233 -0.000232 -0.000260 df Au 20.092772 21.693843 17.851328 -0.000080 -0.000109 0.000249 df S 22.032495 23.482957 21.603379 0.000382 -0.001102 -0.000346 df Au 22.015131 19.563649 8.999214 -0.000176 0.000067 -0.000311 df S 24.286099 20.744539 5.180094 -0.000355 0.000307 0.000201 df Au 24.287064 12.133859 15.686431 -0.001986 0.002046 0.000383 df S 21.284651 29.054535 6.729579 -0.000130 -0.000436 0.000396 df S 21.192937 30.990191 17.734723 -0.000248 -0.000099 0.000170 df Au 19.782268 13.304426 13.422962 -0.000519 0.000874 0.000019 df S 28.139870 10.748433 17.712297 -0.000046 -0.000034 -0.000100 df Au 23.939929 12.672415 10.340886 0.001775 -0.002410 -0.000390 df S 26.609322 11.991276 6.732342 0.000142 0.000141 0.000162 df S 29.836876 19.172527 19.870072 -0.000258 -0.000115 0.000187 df Au 15.955251 11.227335 16.313787 -0.001218 -0.002824 0.000898 df S 13.409411 9.014234 19.336585 0.000024 0.000661 -0.000904 df S 12.625338 8.203311 9.266397 -0.000381 0.000279 0.000184 df S 12.852367 29.776958 9.324852 0.000477 -0.000339 -0.000019 df Au 20.616621 16.367958 17.860913 -0.000181 -0.000049 0.000170 df S 21.126578 13.783289 21.616183 -0.000374 0.000273 -0.000234 df Au 18.056404 15.948943 8.902303 0.000197 0.000552 -0.000618 df S 18.051970 13.433687 5.053515 0.000515 0.000464 0.000910 df Au 13.650069 25.248824 16.316903 -0.002189 0.002638 -0.000203 df Au 10.991802 17.708659 10.168828 -0.002916 -0.000190 -0.000455 df S 8.966640 15.807511 6.577008 0.000127 0.000116 -0.000033 df S 13.045706 28.166494 19.751301 0.000409 0.000182 0.000093 df Au 10.273224 11.968763 18.309104 0.000521 -0.000004 0.000700 df Au 10.830821 12.027640 7.940082 -0.000081 0.000007 0.000113 df Au 17.125404 29.551621 18.723977 0.000115 -0.000148 0.000246 df Au 17.060980 29.403240 8.008060 -0.000086 0.000643 -0.000334 df Au 28.957200 14.982857 18.731696 0.000003 0.000045 0.000007 df Au 29.014211 15.382100 8.244864 0.000051 0.000129 -0.000112 df Au 19.838246 9.868091 7.026273 -0.001391 -0.001367 -0.001290 df S 21.824916 6.292331 8.787728 0.000826 0.000465 0.000347 df Au 20.838441 6.585089 13.108641 -0.000154 0.000039 -0.000092 df Au 20.645432 9.966489 19.363003 0.001247 -0.000378 0.000203 df S 20.087189 5.976252 17.444197 -0.000602 0.000153 0.000267 df Au 26.397013 24.108087 7.177942 0.000779 -0.000316 -0.000320 df S 28.466781 27.653902 8.898062 -0.000429 0.000287 0.000147 df Au 28.640978 26.739755 13.238806 0.000136 -0.000204 -0.000011 df Au 25.636447 25.008732 19.464878 -0.000464 0.002323 0.000719 df S 29.413393 26.483835 17.602971 0.000188 -0.001115 -0.000348 df Au 10.753832 22.707966 6.946816 -0.000495 0.001933 -0.001180 df S 6.624897 22.738127 8.622958 0.000124 -0.000878 0.000491 df Au 7.270515 23.367316 12.971285 0.000066 -0.000205 0.000066 df Au 10.121922 21.708168 19.259991 -0.001006 -0.001024 0.000348 df S 7.000154 24.239055 17.317307 0.000512 0.000621 -0.000158 df Au 18.902388 18.883575 13.383377 0.000107 -0.000265 0.001005 df C 5.629358 15.581016 7.525389 0.000068 -0.000063 -0.000008 df C 13.562669 6.625128 6.315134 -0.000004 -0.000203 -0.000064 df C 6.088947 16.075173 20.438357 -0.000351 0.000313 0.000227 df C 12.566991 6.112331 17.610207 -0.000113 -0.000339 -0.000054 df C 3.940933 22.835204 18.172937 -0.000172 0.000128 -0.000022 df C 5.152636 25.710441 7.597640 0.000005 0.000011 -0.000127 df C 14.605198 19.623340 3.155911 0.000056 0.000013 0.000052 df C 14.950328 21.745664 23.259695 0.000065 0.000216 -0.000031 df C 10.877881 30.526424 18.399521 0.000045 -0.000076 -0.000000 df C 22.760385 31.185087 20.830265 0.000043 -0.000113 -0.000016 df C 22.782408 32.061966 7.629427 -0.000027 0.000101 -0.000015 df C 11.024296 29.794768 6.370031 -0.000007 0.000120 0.000070 df C 21.890404 22.360444 3.257753 0.000231 0.000141 0.000175 df C 31.782350 27.483395 7.889359 -0.000048 0.000025 0.000001 df C 29.684686 29.825527 18.508807 -0.000055 0.000034 -0.000040 df C 23.184476 20.716591 23.351002 -0.000348 0.000170 0.000030 df C 32.925604 19.901630 18.442376 0.000054 -0.000038 -0.000095 df C 27.481362 9.299694 20.803111 -0.000023 -0.000045 -0.000058 df C 28.409021 9.123027 7.514903 -0.000143 -0.000058 -0.000068 df C 32.530523 20.366966 6.860881 -0.000144 -0.000030 -0.000070 df C 20.687470 14.714419 3.194389 0.000163 0.000044 0.000006 df C 20.023202 3.519552 7.738821 0.000032 0.000062 0.000048 df C 22.811900 4.052516 18.410896 0.000149 -0.000229 0.000000 df C 18.104487 14.146323 23.289236 -0.000223 0.000093 0.000032 df H 4.707458 14.188504 6.296209 0.000024 0.000020 0.000025 df H 4.789113 17.456468 7.250753 -0.000004 0.000019 -0.000003 df H 5.449671 15.012512 9.507811 0.000001 -0.000022 -0.000017 df H 11.858506 6.299297 5.180207 0.000068 0.000004 0.000059 df H 14.413678 4.805758 6.823835 -0.000047 0.000050 -0.000036 df H 14.926058 7.767569 5.254278 0.000002 0.000065 0.000001 df H 7.707190 16.671136 21.581719 0.000049 0.000015 0.000037 df H 5.063032 14.544673 21.390523 -0.000001 -0.000018 0.000011 df H 4.820318 17.683125 20.136012 0.000086 -0.000060 0.000035 df H 14.225791 4.869381 17.675021 0.000036 0.000012 0.000005 df H 12.068583 6.517541 15.641650 0.000041 -0.000014 -0.000043 df H 10.967001 5.226336 18.588562 0.000022 0.000045 0.000001 df H 3.750590 22.934970 20.235288 0.000106 0.000018 -0.000001 df H 3.819351 20.873765 17.527689 0.000029 -0.000017 0.000068 df H 2.454525 23.965160 17.271634 0.000027 -0.000023 0.000035 df H 3.234041 25.761683 8.382360 -0.000021 -0.000031 0.000051 df H 5.074762 25.705198 5.526732 0.000005 -0.000063 0.000050 df H 6.233528 27.337815 8.271000 -0.000024 -0.000081 -0.000015 df H 13.996016 18.000064 4.284444 0.000040 -0.000068 -0.000010 df H 16.502792 19.271310 2.400939 -0.000025 -0.000017 0.000028 df H 13.279514 19.945893 1.594808 -0.000051 -0.000038 0.000006 df H 15.575295 23.282801 22.026037 -0.000009 -0.000120 0.000027 df H 16.606759 20.812775 24.086956 -0.000017 0.000008 -0.000034 df H 13.731912 22.485987 24.764635 0.000018 -0.000037 -0.000001 df H 10.917415 32.203233 19.619533 -0.000015 0.000036 0.000038 df H 8.986695 29.678409 18.401777 0.000019 0.000005 -0.000013 df H 11.419834 31.030089 16.465738 -0.000022 0.000009 -0.000048 df H 21.835071 32.695746 21.907983 -0.000037 -0.000031 -0.000028 df H 24.747654 31.676832 20.508850 0.000022 0.000075 0.000005 df H 22.640439 29.395710 21.861983 -0.000033 0.000060 0.000050 df H 22.271300 32.604464 9.560503 -0.000035 0.000030 -0.000010 df H 22.154790 33.513592 6.288530 -0.000022 -0.000019 0.000024 df H 24.832956 31.788021 7.494187 0.000017 -0.000022 -0.000008 df H 9.033397 30.082743 6.871029 0.000029 0.000010 0.000033 df H 11.243666 28.012750 5.337025 -0.000009 0.000068 -0.000065 df H 11.677625 31.382384 5.208267 0.000040 -0.000158 0.000011 df H 20.656645 20.902595 2.451604 -0.000134 -0.000001 -0.000065 df H 22.854098 23.378748 1.730854 -0.000043 -0.000078 -0.000032 df H 20.759421 23.674493 4.385857 -0.000091 -0.000082 -0.000047 df H 31.828872 27.554489 5.818420 0.000005 -0.000004 -0.000040 df H 32.671549 25.744618 8.563767 0.000008 -0.000001 -0.000041 df H 32.760130 29.132518 8.677480 -0.000062 0.000021 -0.000015 df H 28.072477 30.918464 17.810760 0.000054 -0.000049 -0.000013 df H 31.442118 30.559428 17.686890 0.000090 -0.000012 0.000056 df H 29.782045 29.918812 20.577732 -0.000009 -0.000064 0.000026 df H 21.532675 19.789652 24.194301 0.000006 -0.000002 -0.000138 df H 24.465453 21.373735 24.842117 0.000139 -0.000035 0.000004 df H 24.164137 19.379423 22.112333 0.000107 -0.000092 0.000000 df H 33.164868 21.959227 18.538048 -0.000012 0.000005 -0.000006 df H 33.010267 19.274745 16.471485 0.000003 0.000008 0.000037 df H 34.389796 18.956384 19.565857 -0.000002 0.000051 0.000030 df H 26.905458 7.336007 20.476267 -0.000026 -0.000019 0.000025 df H 25.982778 10.306316 21.813718 0.000016 0.000045 0.000009 df H 29.237403 9.334789 21.905688 0.000054 -0.000002 0.000044 df H 29.037110 9.145851 9.486445 0.000018 0.000025 -0.000028 df H 30.043410 9.029365 6.241941 -0.000020 0.000019 0.000010 df H 27.149373 7.508503 7.196974 0.000017 0.000030 -0.000017 df H 33.730567 21.951944 7.446774 0.000038 0.000025 -0.000044 df H 30.929369 21.067338 5.748702 0.000014 0.000037 -0.000012 df H 33.655085 19.031952 5.741405 0.000022 -0.000031 -0.000052 df H 22.355667 15.054310 4.366853 -0.000168 0.000030 -0.000058 df H 20.043028 16.500470 2.364172 -0.000021 -0.000059 0.000011 df H 21.139004 13.365624 1.686114 0.000098 -0.000028 0.000078 df H 18.058052 3.629052 8.368090 0.000065 0.000011 -0.000003 df H 20.928078 1.839763 8.550430 0.000011 0.000034 -0.000040 df H 20.111713 3.440814 5.669402 0.000059 -0.000024 -0.000019 df H 24.588405 4.914487 17.793702 -0.000030 0.000053 0.000056 df H 22.595089 2.181437 17.543417 -0.000064 0.000094 -0.000020 df H 22.764928 3.880699 20.476730 -0.000092 -0.000015 -0.000047 df H 18.083861 16.040226 24.130381 0.000014 -0.000029 0.000003 df H 18.017809 12.710079 24.782659 0.000003 -0.000007 0.000016 df H 16.496153 13.940234 22.003976 0.000066 0.000013 -0.000024 df binding energy -20.8385612Ha -567.04634eV -13076.656kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7876989Ha Electrostatic = -0.3071468Ha Exchange-correlation = 7.3437212Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933590Ha ===================== Total DFT-D energy = -18979.0209713Ha Total Energy Binding E Time Iter Ef -18979.020971Ha -20.8385612Ha 37.0m 15 Df binding energy extrapolated to T=0K -20.8385612 Ha -567.04634 eV Evaluating last optimization step: Predicted energy change = -0.252E-04 Ha Actual energy change = -0.301E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.321369 9.832727 9.404150 2 S 6.965107 10.235853 11.380124 3 Au 8.943793 11.201501 4.706967 4 S 7.818823 11.916879 2.678856 5 Au 9.515822 12.873083 7.083980 6 Au 11.648438 14.283114 8.299501 7 Au 7.019954 13.517308 5.832905 8 Au 7.744489 8.145310 7.041194 9 Au 5.446359 9.304741 8.196412 10 Au 8.480874 5.676306 5.810982 11 Au 12.325437 11.898052 7.141940 12 Au 14.256510 10.717396 8.754983 13 Au 11.568885 13.970770 5.479792 14 Au 14.553372 10.849642 5.959684 15 Au 7.211257 11.072852 7.043890 16 S 3.748969 7.878936 9.167085 17 S 16.647247 9.922702 5.156916 18 Au 12.733759 8.989474 7.136233 19 Au 10.632637 11.479887 9.446516 20 S 11.659094 12.426645 11.432016 21 Au 11.649906 10.352637 4.762179 22 S 12.851650 10.977537 2.741188 23 Au 12.852161 6.420962 8.300902 24 S 11.263352 15.374998 3.561140 25 S 11.214819 16.399303 9.384811 26 Au 10.468326 7.040399 7.103125 27 S 14.890978 5.687826 9.372944 28 Au 12.668465 6.705953 5.472161 29 S 14.081047 6.345510 3.562602 30 S 15.788995 10.145664 10.514789 31 Au 8.443155 5.941250 8.632884 32 S 7.095955 4.770127 10.232480 33 S 6.681041 4.341005 4.903566 34 S 6.801180 15.757287 4.934499 35 Au 10.909846 8.661550 9.451588 36 S 11.179704 7.293803 11.438791 37 Au 9.555037 8.439817 4.710896 38 S 9.552691 7.108801 2.674205 39 Au 7.223306 13.361102 8.634533 40 Au 5.816611 9.371019 5.381112 41 S 4.744941 8.364975 3.480403 42 S 6.903490 14.905067 10.451938 43 Au 5.436356 6.333597 9.688761 44 Au 5.731424 6.364753 4.201711 45 Au 9.062374 15.638044 9.908302 46 Au 9.028282 15.559524 4.237683 47 Au 15.323490 7.928587 9.912387 48 Au 15.353659 8.139857 4.362994 49 Au 10.497948 5.221969 3.718144 50 S 11.549248 3.329758 4.650265 51 Au 11.027228 3.484679 6.936794 52 Au 10.925092 5.274039 10.246460 53 S 10.629683 3.162496 9.231072 54 Au 13.968698 12.757450 3.798403 55 S 15.063972 14.633815 4.708652 56 Au 15.156153 14.150069 7.005675 57 Au 13.566223 13.234051 10.300370 58 S 15.564897 14.014642 9.315091 59 Au 5.690683 12.016538 3.676097 60 S 3.505745 12.032499 4.563073 61 Au 3.847391 12.365451 6.864109 62 Au 5.356290 11.487468 10.191948 63 S 3.704322 12.826755 9.163924 64 Au 10.002713 9.992758 7.082178 65 C 2.978928 8.245119 3.982264 66 C 7.177055 3.505867 3.341825 67 C 3.222132 8.506615 10.815513 68 C 6.650165 3.234506 9.318920 69 C 2.085452 12.083869 9.616704 70 C 2.726657 13.605380 4.020498 71 C 7.728738 10.384225 1.670036 72 C 7.911373 11.507310 12.308501 73 C 5.756327 16.153888 9.736607 74 C 12.044277 16.502438 11.022901 75 C 12.055931 16.966462 4.037319 76 C 5.833806 15.766712 3.370875 77 C 11.583903 11.832637 1.723928 78 C 16.818495 14.543587 4.174869 79 C 15.708460 15.782989 9.794439 80 C 12.268696 10.962748 12.356818 81 C 17.423480 10.531489 9.759285 82 C 14.542510 4.921186 11.008532 83 C 15.033406 4.827698 3.976715 84 C 17.214412 10.777734 3.630622 85 C 10.947338 7.786535 1.690398 86 C 10.595822 1.862467 4.095208 87 C 12.071538 2.144499 9.742627 88 C 9.580482 7.485912 12.324133 89 H 2.491080 7.508233 3.331810 90 H 2.534290 9.237565 3.836933 91 H 2.883842 7.944279 5.031317 92 H 6.275251 3.333444 2.741247 93 H 7.627390 2.543098 3.611018 94 H 7.898530 4.110421 2.780444 95 H 4.078469 8.821985 11.420554 96 H 2.679241 7.696709 11.319377 97 H 2.550802 9.357507 10.655518 98 H 7.527964 2.576765 9.353218 99 H 6.386419 3.448934 8.277205 100 H 5.803487 2.765658 9.836643 101 H 1.984727 12.136663 10.708053 102 H 2.021113 11.045921 9.275254 103 H 1.298879 12.681816 9.139755 104 H 1.711381 13.632495 4.435754 105 H 2.685448 13.602605 2.924620 106 H 3.298641 14.466549 4.376825 107 H 7.406373 9.525224 2.267230 108 H 8.732901 10.197938 1.270522 109 H 7.027216 10.554912 0.843936 110 H 8.242091 12.320728 11.655677 111 H 8.787919 11.013646 12.746268 112 H 7.266615 11.899072 13.104880 113 H 5.777247 17.041217 10.382210 114 H 4.755554 15.705138 9.737801 115 H 6.043116 16.420416 8.713293 116 H 11.554622 17.301843 11.593205 117 H 13.095895 16.762657 10.852816 118 H 11.980805 15.555540 11.568863 119 H 11.785464 17.253539 5.059201 120 H 11.723810 17.734629 3.327747 121 H 13.141035 16.821496 3.965753 122 H 4.780268 15.919102 3.635992 123 H 5.949892 14.823709 2.824232 124 H 6.179533 16.606843 2.756096 125 H 10.931026 11.061177 1.297333 126 H 12.093868 12.371500 0.915928 127 H 10.985413 12.528002 2.320896 128 H 16.843113 14.581207 3.078975 129 H 17.289039 13.623465 4.531750 130 H 17.335914 15.416265 4.591924 131 H 14.855315 16.361347 9.425048 132 H 16.638452 16.171353 9.359499 133 H 15.759980 15.832353 10.889267 134 H 11.394601 10.472233 12.803073 135 H 12.946560 11.310494 13.145882 136 H 12.787111 10.255149 11.701343 137 H 17.550092 11.620322 9.809913 138 H 17.468281 10.199756 8.716335 139 H 18.198296 10.031287 10.353805 140 H 14.237755 3.882048 10.835574 141 H 13.749494 5.453867 11.543323 142 H 15.471767 4.939758 11.591991 143 H 15.365777 4.839776 5.020011 144 H 15.898288 4.778134 3.303093 145 H 14.366829 3.973329 3.808475 146 H 17.849447 11.616468 3.940663 147 H 16.367117 11.148355 3.042082 148 H 17.809504 10.071275 3.038221 149 H 11.830109 7.966398 2.310839 150 H 10.606313 8.731673 1.251066 151 H 11.186279 7.072784 0.892253 152 H 9.555910 1.920412 4.428202 153 H 11.074662 0.973561 4.524693 154 H 10.642660 1.820800 3.000118 155 H 13.011623 2.600634 9.416021 156 H 11.956806 1.154367 9.283576 157 H 12.046681 2.053578 10.835819 158 H 9.569567 8.488122 12.769247 159 H 9.534614 6.725884 13.114418 160 H 8.729388 7.376854 11.644003 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.218E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.075885 Norm of Displacement of Cartesian Coordinates: 0.099885 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 83 -18979.0209713 -0.0000301 0.000407 0.017197 Step 83 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.300975E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.406931E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.171970E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627647Ha -20.4452372Ha 1.46E-02 37.0m 1 Ef -18978.620726Ha -20.4383156Ha 1.14E-02 37.0m 2 Ef -18978.628520Ha -20.4461099Ha 2.49E-03 37.1m 3 Ef -18978.627817Ha -20.4454073Ha 1.21E-03 37.1m 4 Ef -18978.627713Ha -20.4453031Ha 8.32E-04 37.1m 5 Ef -18978.627675Ha -20.4452651Ha 5.74E-04 37.1m 6 Ef -18978.627672Ha -20.4452624Ha 9.08E-05 37.1m 7 Ef -18978.627693Ha -20.4452834Ha 3.77E-05 37.2m 8 Ef -18978.627697Ha -20.4452874Ha 1.85E-05 37.2m 9 Ef -18978.627699Ha -20.4452888Ha 1.06E-05 37.2m 10 Ef -18978.627700Ha -20.4452901Ha 4.91E-06 37.2m 11 Ef -18978.627701Ha -20.4452910Ha 2.26E-06 37.2m 12 Ef -18978.627702Ha -20.4452916Ha 9.65E-07 37.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17085Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11461Ha -3.119eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.723375 18.583886 17.769670 -0.000385 0.000052 0.000315 df S 13.158745 19.339308 21.502735 0.000565 0.000392 -0.000194 df Au 16.898814 21.166324 8.895241 -0.000025 -0.000428 -0.000740 df S 14.775014 22.519507 5.063881 0.000268 -0.000686 0.001137 df Au 17.982529 24.326164 13.386918 -0.000096 0.000371 0.000378 df Au 22.013583 26.989151 15.685769 -0.000499 -0.002944 -0.000210 df Au 13.264680 25.547263 11.023665 0.000700 -0.002534 -0.000180 df Au 14.635799 15.395105 13.302592 -0.000968 -0.000424 0.000409 df Au 10.295031 17.582088 15.489114 0.002733 0.000463 0.000406 df Au 16.023115 10.728773 10.977504 0.002120 0.002100 -0.000487 df Au 23.293198 22.483060 13.496376 -0.000689 -0.000705 0.000563 df Au 26.940111 20.250400 16.546077 0.003678 0.000924 0.000084 df Au 21.863344 26.399744 10.356861 0.001157 0.003167 -0.000589 df Au 27.502668 20.499803 11.261124 -0.002953 0.000443 -0.000503 df Au 13.624181 20.928876 13.309115 0.001778 -0.000155 -0.000781 df S 7.085547 14.887363 17.316519 -0.000309 -0.000438 -0.000176 df S 31.458579 18.748261 9.741534 -0.000264 -0.000606 0.000123 df Au 24.062569 16.986733 13.484499 0.000221 -0.000279 -0.000294 df Au 20.095596 21.691478 17.850885 0.000001 -0.000109 0.000256 df S 22.037238 23.475846 21.603239 0.000288 -0.001048 -0.000491 df Au 22.017077 19.565652 8.997534 -0.000110 0.000084 -0.000400 df S 24.294476 20.738935 5.180365 -0.000373 0.000296 0.000185 df Au 24.285359 12.133642 15.686458 -0.002015 0.002047 0.000402 df S 21.283006 29.055021 6.732357 -0.000172 -0.000355 0.000382 df S 21.189803 30.988027 17.736883 -0.000229 -0.000004 0.000179 df Au 19.780811 13.303537 13.421456 -0.000518 0.000861 0.000077 df S 28.138811 10.750312 17.713731 -0.000013 -0.000069 -0.000035 df Au 23.940004 12.673166 10.340472 0.001790 -0.002397 -0.000385 df S 26.606754 11.990245 6.729889 0.000038 0.000231 0.000111 df S 29.837637 19.174252 19.872186 -0.000213 -0.000085 0.000158 df Au 15.952250 11.228932 16.311053 -0.001085 -0.002706 0.000740 df S 13.411011 9.013742 19.340398 0.000060 0.000192 -0.000868 df S 12.621631 8.205773 9.262695 -0.000392 0.000204 0.000104 df S 12.851746 29.781038 9.329077 0.000519 -0.000355 0.000013 df Au 20.614285 16.366638 17.859455 -0.000143 -0.000092 0.000233 df S 21.127533 13.784993 21.614454 -0.000578 0.000333 -0.000202 df Au 18.059468 15.950889 8.899150 0.000169 0.000588 -0.000663 df S 18.059135 13.438336 5.049301 0.000474 0.000472 0.000991 df Au 13.653348 25.252115 16.317569 -0.002115 0.002674 -0.000216 df Au 10.991825 17.710813 10.167953 -0.002908 -0.000210 -0.000424 df S 8.965270 15.812280 6.575393 0.000169 0.000147 -0.000091 df S 13.042432 28.163194 19.756043 0.000379 0.000134 0.000090 df Au 10.269681 11.965870 18.310502 0.000235 0.000145 0.000710 df Au 10.830573 12.032559 7.938634 -0.000044 0.000003 0.000140 df Au 17.122173 29.549366 18.727692 0.000084 -0.000146 0.000239 df Au 17.060337 29.406292 8.012740 -0.000089 0.000657 -0.000319 df Au 28.955580 14.985408 18.730744 -0.000061 0.000017 -0.000005 df Au 29.015674 15.377832 8.242897 0.000097 0.000069 -0.000046 df Au 19.839979 9.872935 7.027651 -0.001358 -0.001357 -0.001235 df S 21.821488 6.295681 8.791445 0.000829 0.000587 0.000460 df Au 20.838038 6.585133 13.112197 -0.000108 0.000011 -0.000026 df Au 20.644257 9.968036 19.361969 0.001308 -0.000435 0.000140 df S 20.086784 5.976809 17.446395 -0.000389 0.000043 0.000267 df Au 26.400494 24.106591 7.176072 0.000836 -0.000288 -0.000359 df S 28.466845 27.654126 8.895635 -0.000414 0.000255 0.000118 df Au 28.640456 26.743305 13.236855 0.000154 -0.000193 -0.000066 df Au 25.639475 25.006056 19.463830 -0.000471 0.002239 0.000709 df S 29.413640 26.489032 17.601154 0.000206 -0.001203 -0.000368 df Au 10.753415 22.709439 6.949466 -0.000484 0.001923 -0.001121 df S 6.623006 22.741579 8.623037 0.000106 -0.000891 0.000422 df Au 7.266787 23.370483 12.972204 0.000024 -0.000252 0.000150 df Au 10.120005 21.707552 19.258087 -0.001020 -0.000979 0.000296 df S 6.997873 24.239605 17.318911 0.000495 0.000602 -0.000080 df Au 18.902164 18.884613 13.381941 0.000101 -0.000240 0.000997 df C 5.629000 15.585064 7.528276 0.000079 -0.000043 0.000023 df C 13.559921 6.630623 6.311033 0.000016 -0.000093 0.000096 df C 6.079032 16.072089 20.425583 -0.000314 0.000092 -0.000155 df C 12.571003 6.108487 17.622142 -0.000063 -0.000105 0.000056 df C 3.938981 22.833748 18.170229 -0.000044 0.000193 -0.000042 df C 5.151502 25.713285 7.594461 -0.000045 0.000033 -0.000102 df C 14.603538 19.623454 3.155058 -0.000009 -0.000153 -0.000169 df C 14.945598 21.739342 23.260834 -0.000104 0.000127 -0.000158 df C 10.874184 30.524414 18.406843 0.000069 -0.000023 -0.000032 df C 22.759391 31.179671 20.831398 0.000154 -0.000233 -0.000122 df C 22.784087 32.060578 7.631500 -0.000029 -0.000008 -0.000007 df C 11.024031 29.798418 6.373744 -0.000037 0.000165 0.000116 df C 21.899326 22.349847 3.253977 0.000431 0.000204 0.000176 df C 31.782238 27.480719 7.888804 -0.000186 0.000041 0.000050 df C 29.681605 29.832217 18.506038 0.000034 0.000247 -0.000010 df C 23.194284 20.708748 23.348981 -0.000298 -0.000026 0.000295 df C 32.925546 19.905330 18.444170 0.000079 -0.000048 -0.000012 df C 27.480527 9.305676 20.806130 0.000042 -0.000093 -0.000130 df C 28.403991 9.119651 7.511996 -0.000101 -0.000129 -0.000043 df C 32.533199 20.363844 6.858904 -0.000119 -0.000058 -0.000025 df C 20.696757 14.715766 3.189181 0.000245 0.000165 -0.000123 df C 20.019105 3.523146 7.740186 -0.000096 -0.000047 -0.000088 df C 22.812407 4.059479 18.414284 -0.000280 0.000053 -0.000248 df C 18.110312 14.149071 23.292935 0.000043 0.000040 -0.000114 df H 4.705607 14.191474 6.301334 0.000002 0.000012 0.000014 df H 4.787608 17.459964 7.253579 -0.000013 0.000005 0.000000 df H 5.452250 15.017987 9.511373 -0.000006 -0.000015 -0.000007 df H 11.856765 6.307732 5.173429 0.000028 0.000024 -0.000000 df H 14.408617 4.809656 6.818420 -0.000041 0.000024 -0.000014 df H 14.925413 7.772463 5.252277 -0.000018 0.000041 -0.000018 df H 7.691889 16.677421 21.571947 0.000060 0.000032 0.000057 df H 5.057964 14.539223 21.379184 0.000021 -0.000004 0.000031 df H 4.803980 17.674282 20.118815 0.000092 -0.000042 0.000021 df H 14.230986 4.867098 17.688806 0.000022 -0.000006 0.000022 df H 12.070940 6.507513 15.652714 0.000062 -0.000020 -0.000040 df H 10.973218 5.221961 18.603825 0.000020 0.000009 0.000025 df H 3.745647 22.928839 20.232596 0.000071 -0.000033 0.000016 df H 3.817744 20.873640 17.521010 0.000012 -0.000009 0.000063 df H 2.453120 23.964746 17.269186 0.000022 -0.000034 0.000003 df H 3.231776 25.764868 8.376346 -0.000024 -0.000033 0.000018 df H 5.075980 25.705819 5.523464 0.000001 -0.000084 0.000044 df H 6.231508 27.341487 8.267492 -0.000009 -0.000052 -0.000011 df H 13.996384 18.000141 4.284444 0.000066 -0.000028 0.000016 df H 16.501037 19.272945 2.399183 -0.000008 -0.000008 0.000060 df H 13.276150 19.946596 1.595713 -0.000044 -0.000039 0.000040 df H 15.573422 23.277663 22.029764 0.000050 -0.000083 0.000006 df H 16.600837 20.805339 24.089823 0.000010 0.000007 0.000028 df H 13.726609 22.478786 24.765834 0.000045 -0.000045 0.000044 df H 10.912345 32.199142 19.629621 -0.000033 0.000006 0.000032 df H 8.983237 29.675728 18.407212 -0.000002 0.000004 -0.000006 df H 11.416890 31.031130 16.474165 -0.000014 0.000003 -0.000016 df H 21.834178 32.687907 21.912968 -0.000031 -0.000009 0.000035 df H 24.745784 31.674068 20.509252 -0.000020 0.000134 0.000001 df H 22.640679 29.388747 21.860585 -0.000097 0.000071 0.000060 df H 22.274641 32.603449 9.562916 -0.000035 0.000028 -0.000007 df H 22.157114 33.513187 6.291220 -0.000010 0.000005 0.000006 df H 24.834366 31.785498 7.494926 0.000014 0.000011 -0.000013 df H 9.033865 30.093131 6.873944 0.000018 -0.000011 0.000016 df H 11.237611 28.012771 5.345465 -0.000028 0.000016 -0.000051 df H 11.682455 31.381152 5.207976 0.000094 -0.000133 -0.000046 df H 20.669227 20.888709 2.447876 -0.000153 -0.000017 -0.000032 df H 22.862138 23.368878 1.727032 -0.000041 -0.000116 -0.000070 df H 20.763037 23.660754 4.380740 -0.000181 -0.000141 0.000017 df H 31.829476 27.549075 5.817831 0.000000 -0.000017 -0.000020 df H 32.670089 25.741973 8.565193 0.000015 -0.000012 -0.000044 df H 32.762236 29.129685 8.674650 -0.000013 0.000019 -0.000030 df H 28.066916 30.922253 17.809397 0.000042 -0.000067 0.000013 df H 31.437152 30.567428 17.681618 0.000070 -0.000045 0.000051 df H 29.780822 29.926079 20.574777 -0.000023 -0.000064 0.000005 df H 21.544427 19.777770 24.191085 0.000031 -0.000009 -0.000182 df H 24.475070 21.367709 24.839149 0.000135 -0.000016 -0.000075 df H 24.176105 19.376134 22.107400 0.000105 -0.000026 -0.000014 df H 33.164684 21.962793 18.543228 -0.000020 0.000010 -0.000010 df H 33.008083 19.282609 16.471785 -0.000020 0.000027 0.000009 df H 34.390588 18.957840 19.564523 -0.000015 0.000044 0.000018 df H 26.899547 7.343131 20.481985 -0.000043 0.000000 0.000012 df H 25.985623 10.316884 21.817808 0.000031 0.000059 0.000042 df H 29.237570 9.338748 21.906980 0.000002 0.000042 0.000039 df H 29.030334 9.141176 9.484106 0.000017 0.000037 -0.000020 df H 30.039479 9.025686 6.240439 -0.000002 0.000026 0.000018 df H 27.143020 7.506564 7.192065 0.000002 0.000041 -0.000029 df H 33.728695 21.951714 7.446300 0.000042 0.000031 -0.000033 df H 30.933394 21.059880 5.742062 0.000008 0.000030 -0.000015 df H 33.663531 19.030152 5.743755 0.000026 -0.000013 -0.000033 df H 22.362962 15.061953 4.362940 -0.000103 0.000025 -0.000034 df H 20.050390 16.496982 2.350095 -0.000048 -0.000079 -0.000026 df H 21.152216 13.360645 1.687943 0.000096 -0.000048 0.000103 df H 18.053934 3.632690 8.369396 0.000071 0.000002 0.000033 df H 20.924076 1.843422 8.551993 0.000036 0.000031 -0.000009 df H 20.109263 3.445682 5.670888 0.000101 -0.000007 -0.000000 df H 24.588744 4.923839 17.799453 0.000019 0.000042 0.000125 df H 22.601872 2.186900 17.548120 -0.000009 0.000058 0.000004 df H 22.766267 3.887496 20.480409 -0.000016 -0.000026 0.000011 df H 18.090732 16.043703 24.132817 -0.000002 -0.000019 0.000040 df H 18.027127 12.715094 24.788840 -0.000014 0.000012 0.000042 df H 16.498038 13.941632 22.012671 0.000023 0.000025 -0.000004 df binding energy -20.8385877Ha -567.04706eV -13076.672kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7831434Ha Electrostatic = -0.3119540Ha Exchange-correlation = 7.3438835Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932961Ha ===================== Total DFT-D energy = -18979.0209977Ha Total Energy Binding E Time Iter Ef -18979.020998Ha -20.8385877Ha 37.4m 14 Df binding energy extrapolated to T=0K -20.8385877 Ha -567.04706 eV Evaluating last optimization step: Predicted energy change = -0.218E-04 Ha Actual energy change = -0.265E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320452 9.834169 9.403305 2 S 6.963308 10.233921 11.378757 3 Au 8.942467 11.200736 4.707159 4 S 7.818601 11.916810 2.679690 5 Au 9.515945 12.872852 7.084052 6 Au 11.649086 14.282044 8.300551 7 Au 7.019366 13.519029 5.833472 8 Au 7.744932 8.146739 7.039429 9 Au 5.447896 9.304040 8.196486 10 Au 8.479067 5.677422 5.809045 11 Au 12.326230 11.897523 7.141974 12 Au 14.256093 10.716050 8.755807 13 Au 11.569583 13.970143 5.480615 14 Au 14.553785 10.848029 5.959130 15 Au 7.209606 11.075084 7.042880 16 S 3.749510 7.878053 9.163507 17 S 16.647163 9.921152 5.154998 18 Au 12.733363 8.988992 7.135689 19 Au 10.634131 11.478636 9.446281 20 S 11.661604 12.422883 11.431942 21 Au 11.650935 10.353697 4.761290 22 S 12.856083 10.974572 2.741331 23 Au 12.851259 6.420847 8.300916 24 S 11.262482 15.375255 3.562610 25 S 11.213161 16.398158 9.385954 26 Au 10.467555 7.039928 7.102329 27 S 14.890417 5.688820 9.373703 28 Au 12.668505 6.706351 5.471942 29 S 14.079688 6.344964 3.561304 30 S 15.789398 10.146577 10.515908 31 Au 8.441567 5.942095 8.631438 32 S 7.096801 4.769867 10.234498 33 S 6.679080 4.342308 4.901607 34 S 6.800851 15.759447 4.936735 35 Au 10.908610 8.660852 9.450817 36 S 11.180209 7.294704 11.437876 37 Au 9.556659 8.440847 4.709227 38 S 9.556483 7.111261 2.671975 39 Au 7.225041 13.362844 8.634886 40 Au 5.816623 9.372159 5.380649 41 S 4.744217 8.367498 3.479548 42 S 6.901758 14.903321 10.454448 43 Au 5.434481 6.332066 9.689501 44 Au 5.731292 6.367356 4.200944 45 Au 9.060664 15.636851 9.910268 46 Au 9.027942 15.561140 4.240159 47 Au 15.322633 7.929936 9.911883 48 Au 15.354433 8.137598 4.361954 49 Au 10.498865 5.224532 3.718873 50 S 11.547434 3.331531 4.652232 51 Au 11.027015 3.484702 6.938676 52 Au 10.924470 5.274857 10.245913 53 S 10.629468 3.162791 9.232235 54 Au 13.970540 12.756659 3.797414 55 S 15.064006 14.633933 4.707367 56 Au 15.155877 14.151947 7.004642 57 Au 13.567826 13.232635 10.299815 58 S 15.565028 14.017392 9.314129 59 Au 5.690462 12.017318 3.677499 60 S 3.504744 12.034325 4.563114 61 Au 3.845418 12.367127 6.864594 62 Au 5.355276 11.487142 10.190941 63 S 3.703115 12.827047 9.164773 64 Au 10.002595 9.993307 7.081418 65 C 2.978739 8.247260 3.983792 66 C 7.175601 3.508775 3.339655 67 C 3.216885 8.504983 10.808753 68 C 6.652288 3.232472 9.325236 69 C 2.084419 12.083099 9.615271 70 C 2.726057 13.606885 4.018815 71 C 7.727859 10.384285 1.669585 72 C 7.908870 11.503964 12.309103 73 C 5.754371 16.152824 9.740482 74 C 12.043751 16.499571 11.023501 75 C 12.056819 16.965727 4.038416 76 C 5.833666 15.768644 3.372840 77 C 11.588624 11.827030 1.721931 78 C 16.818436 14.542170 4.174575 79 C 15.706829 15.786529 9.792973 80 C 12.273886 10.958598 12.355749 81 C 17.423449 10.533447 9.760234 82 C 14.542069 4.924351 11.010130 83 C 15.030744 4.825911 3.975177 84 C 17.215828 10.776082 3.629575 85 C 10.952252 7.787248 1.687642 86 C 10.593654 1.864369 4.095930 87 C 12.071806 2.148184 9.744419 88 C 9.583565 7.487366 12.326090 89 H 2.490100 7.509805 3.334522 90 H 2.533493 9.239415 3.838429 91 H 2.885207 7.947176 5.033202 92 H 6.274330 3.337908 2.737660 93 H 7.624712 2.545160 3.608153 94 H 7.898188 4.113010 2.779385 95 H 4.070372 8.825311 11.415383 96 H 2.676559 7.693826 11.313377 97 H 2.542157 9.352827 10.646418 98 H 7.530713 2.575558 9.360513 99 H 6.387667 3.443628 8.283060 100 H 5.806777 2.763343 9.844720 101 H 1.982111 12.133419 10.706629 102 H 2.020263 11.045854 9.271719 103 H 1.298135 12.681597 9.138460 104 H 1.710182 13.634181 4.432571 105 H 2.686093 13.602933 2.922891 106 H 3.297572 14.468492 4.374969 107 H 7.406567 9.525265 2.267230 108 H 8.731973 10.198803 1.269593 109 H 7.025436 10.555284 0.844415 110 H 8.241100 12.318009 11.657649 111 H 8.784784 11.009711 12.747785 112 H 7.263809 11.895261 13.105515 113 H 5.774564 17.039052 10.387548 114 H 4.753724 15.703719 9.740677 115 H 6.041558 16.420967 8.717753 116 H 11.554150 17.297696 11.595843 117 H 13.094905 16.761195 10.853029 118 H 11.980931 15.551855 11.568124 119 H 11.787232 17.253002 5.060477 120 H 11.725040 17.734415 3.329170 121 H 13.141780 16.820161 3.966144 122 H 4.780516 15.924599 3.637535 123 H 5.946688 14.823720 2.828698 124 H 6.182089 16.606191 2.755942 125 H 10.937684 11.053829 1.295360 126 H 12.098122 12.366278 0.913906 127 H 10.987326 12.520732 2.318188 128 H 16.843433 14.578342 3.078663 129 H 17.288267 13.622066 4.532505 130 H 17.337029 15.414765 4.590427 131 H 14.852372 16.363352 9.424327 132 H 16.635824 16.175586 9.356710 133 H 15.759332 15.836199 10.887703 134 H 11.400820 10.465945 12.801371 135 H 12.951649 11.307305 13.144312 136 H 12.793444 10.253409 11.698732 137 H 17.549995 11.622210 9.812654 138 H 17.467125 10.203917 8.716493 139 H 18.198715 10.032057 10.353100 140 H 14.234627 3.885818 10.838600 141 H 13.750999 5.459460 11.545487 142 H 15.471856 4.941853 11.592674 143 H 15.362191 4.837302 5.018773 144 H 15.896208 4.776187 3.302298 145 H 14.363467 3.972303 3.805877 146 H 17.848456 11.616347 3.940412 147 H 16.369247 11.144409 3.038569 148 H 17.813973 10.070323 3.039464 149 H 11.833970 7.970442 2.308769 150 H 10.610210 8.729827 1.243617 151 H 11.193271 7.070149 0.893221 152 H 9.553730 1.922337 4.428893 153 H 11.072544 0.975497 4.525520 154 H 10.641364 1.823376 3.000905 155 H 13.011803 2.605583 9.419065 156 H 11.960395 1.157257 9.286065 157 H 12.047390 2.057174 10.837766 158 H 9.573203 8.489962 12.770537 159 H 9.539545 6.728538 13.117689 160 H 8.730386 7.377594 11.648604 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.224E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.083095 Norm of Displacement of Cartesian Coordinates: 0.087640 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 84 -18979.0209977 -0.0000265 0.000329 0.013779 Step 84 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.264840E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.329106E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.137789E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627727Ha -20.4453174Ha 1.46E-02 37.4m 1 Ef -18978.620802Ha -20.4383923Ha 1.14E-02 37.5m 2 Ef -18978.628597Ha -20.4461870Ha 2.49E-03 37.5m 3 Ef -18978.627895Ha -20.4454850Ha 1.21E-03 37.5m 4 Ef -18978.627791Ha -20.4453807Ha 8.34E-04 37.5m 5 Ef -18978.627753Ha -20.4453425Ha 5.74E-04 37.5m 6 Ef -18978.627750Ha -20.4453400Ha 9.08E-05 37.6m 7 Ef -18978.627771Ha -20.4453610Ha 3.77E-05 37.6m 8 Ef -18978.627775Ha -20.4453649Ha 1.84E-05 37.6m 9 Ef -18978.627776Ha -20.4453663Ha 1.06E-05 37.6m 10 Ef -18978.627778Ha -20.4453678Ha 4.45E-06 37.6m 11 Ef -18978.627779Ha -20.4453687Ha 2.08E-06 37.7m 12 Ef -18978.627779Ha -20.4453692Ha 9.01E-07 37.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17086Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11458Ha -3.118eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.722706 18.586818 17.767130 -0.000396 0.000091 0.000353 df S 13.156953 19.338147 21.499497 0.000578 0.000433 -0.000179 df Au 16.897120 21.164601 8.895002 -0.000102 -0.000461 -0.000703 df S 14.775291 22.518924 5.063687 0.000314 -0.000688 0.001221 df Au 17.982324 24.325162 13.386296 -0.000083 0.000339 0.000387 df Au 22.013299 26.986902 15.687600 -0.000454 -0.002964 -0.000165 df Au 13.263654 25.549498 11.023359 0.000642 -0.002616 -0.000231 df Au 14.637306 15.397477 13.298699 -0.000982 -0.000362 0.000384 df Au 10.298077 17.581095 15.488761 0.002688 0.000357 0.000479 df Au 16.019818 10.729886 10.973767 0.002074 0.002018 -0.000564 df Au 23.294501 22.481889 13.495878 -0.000738 -0.000685 0.000558 df Au 26.938990 20.247771 16.547286 0.003649 0.000897 0.000199 df Au 21.864221 26.397949 10.357772 0.001184 0.003137 -0.000505 df Au 27.503812 20.496791 11.259931 -0.002926 0.000424 -0.000568 df Au 13.620652 20.932724 13.306849 0.001658 -0.000034 -0.000892 df S 7.087869 14.889122 17.312713 -0.000258 -0.000161 0.000082 df S 31.459453 18.745980 9.739125 -0.000271 -0.000514 -0.000096 df Au 24.062076 16.985796 13.483117 0.000217 -0.000318 -0.000327 df Au 20.097850 21.688946 17.849797 0.000033 -0.000143 0.000249 df S 22.040651 23.469128 21.602725 0.000194 -0.000986 -0.000628 df Au 22.018422 19.566793 8.995646 -0.000099 0.000092 -0.000480 df S 24.300880 20.733583 5.180107 -0.000373 0.000255 0.000202 df Au 24.284647 12.133505 15.686324 -0.002039 0.002047 0.000405 df S 21.281418 29.054075 6.733361 -0.000169 -0.000252 0.000326 df S 21.184317 30.985199 17.739072 -0.000169 0.000073 0.000180 df Au 19.780027 13.302026 13.419598 -0.000517 0.000857 0.000144 df S 28.138575 10.751994 17.715205 0.000039 -0.000082 0.000032 df Au 23.941556 12.673201 10.340505 0.001817 -0.002393 -0.000352 df S 26.607119 11.987577 6.728915 -0.000093 0.000316 0.000007 df S 29.838843 19.175598 19.873205 -0.000178 -0.000079 0.000145 df Au 15.949605 11.230290 16.307860 -0.000897 -0.002564 0.000525 df S 13.411533 9.012936 19.344492 0.000069 -0.000372 -0.000736 df S 12.618415 8.207285 9.258926 -0.000407 0.000175 0.000046 df S 12.850710 29.784728 9.333801 0.000519 -0.000352 0.000098 df Au 20.611837 16.365262 17.857576 -0.000127 -0.000096 0.000268 df S 21.125928 13.785675 21.612550 -0.000789 0.000343 -0.000163 df Au 18.062698 15.952281 8.895732 0.000164 0.000648 -0.000692 df S 18.065429 13.442482 5.044628 0.000508 0.000475 0.001033 df Au 13.656021 25.254722 16.317954 -0.002062 0.002706 -0.000160 df Au 10.992271 17.711899 10.166891 -0.002881 -0.000223 -0.000352 df S 8.963849 15.814813 6.573995 0.000233 0.000106 -0.000144 df S 13.036473 28.157982 19.760700 0.000312 0.000035 0.000062 df Au 10.268425 11.966586 18.311326 -0.000080 0.000371 0.000692 df Au 10.830262 12.035742 7.937102 0.000013 -0.000010 0.000149 df Au 17.116439 29.546001 18.731479 0.000043 -0.000141 0.000223 df Au 17.059498 29.408289 8.016551 -0.000091 0.000645 -0.000318 df Au 28.954834 14.987471 18.729741 -0.000102 -0.000007 -0.000027 df Au 29.018196 15.373473 8.242559 0.000124 -0.000035 0.000054 df Au 19.841701 9.878139 7.028744 -0.001335 -0.001356 -0.001172 df S 21.818316 6.300003 8.795104 0.000815 0.000738 0.000601 df Au 20.837490 6.584983 13.115137 -0.000071 -0.000031 0.000034 df Au 20.641568 9.970111 19.358646 0.001355 -0.000441 0.000055 df S 20.085522 5.977216 17.447324 -0.000248 0.000000 0.000189 df Au 26.402812 24.104275 7.174859 0.000859 -0.000269 -0.000378 df S 28.466640 27.653004 8.894246 -0.000430 0.000219 0.000104 df Au 28.638883 26.746252 13.236019 0.000171 -0.000180 -0.000113 df Au 25.641154 25.003534 19.462716 -0.000490 0.002131 0.000698 df S 29.412815 26.494618 17.600361 0.000225 -0.001221 -0.000379 df Au 10.754169 22.710154 6.950715 -0.000456 0.001885 -0.001071 df S 6.622858 22.744905 8.622602 0.000126 -0.000894 0.000372 df Au 7.263517 23.374003 12.972298 -0.000043 -0.000272 0.000201 df Au 10.119172 21.708048 19.254898 -0.001032 -0.000947 0.000226 df S 6.995521 24.240156 17.319596 0.000501 0.000597 -0.000029 df Au 18.902031 18.885211 13.380094 0.000088 -0.000216 0.001007 df C 5.628312 15.588352 7.531292 0.000054 -0.000007 0.000052 df C 13.557353 6.635556 6.306442 0.000022 0.000073 0.000220 df C 6.078888 16.070954 20.419089 -0.000109 -0.000182 -0.000483 df C 12.569600 6.108093 17.630500 0.000016 0.000174 0.000164 df C 3.937255 22.831258 18.166384 0.000113 0.000176 -0.000035 df C 5.151044 25.716041 7.592623 -0.000084 0.000029 -0.000004 df C 14.601064 19.624753 3.150979 -0.000081 -0.000262 -0.000344 df C 14.942776 21.735524 23.261227 -0.000225 -0.000018 -0.000211 df C 10.867683 30.521061 18.415203 0.000062 0.000044 -0.000051 df C 22.756494 31.174046 20.832352 0.000193 -0.000241 -0.000174 df C 22.788034 32.056556 7.632014 -0.000025 -0.000114 0.000011 df C 11.022448 29.800725 6.378319 -0.000042 0.000133 0.000106 df C 21.905490 22.341208 3.251259 0.000437 0.000166 0.000100 df C 31.782601 27.476961 7.890652 -0.000251 0.000040 0.000083 df C 29.677642 29.839074 18.503290 0.000129 0.000360 0.000028 df C 23.204101 20.702036 23.346663 -0.000105 -0.000214 0.000433 df C 32.925181 19.907373 18.442671 0.000065 -0.000034 0.000080 df C 27.479627 9.310773 20.808753 0.000089 -0.000098 -0.000147 df C 28.403788 9.116834 7.514618 -0.000022 -0.000140 -0.000014 df C 32.538435 20.361956 6.859223 -0.000032 -0.000061 0.000019 df C 20.703561 14.717001 3.182470 0.000223 0.000207 -0.000226 df C 20.014882 3.528001 7.741766 -0.000174 -0.000128 -0.000174 df C 22.813147 4.067464 18.418178 -0.000614 0.000335 -0.000402 df C 18.112658 14.149366 23.295337 0.000303 -0.000035 -0.000204 df H 4.702968 14.193541 6.307067 -0.000025 -0.000003 -0.000003 df H 4.786633 17.462955 7.255814 -0.000016 -0.000014 0.000006 df H 5.454283 15.023631 9.515317 -0.000010 -0.000003 0.000008 df H 11.854938 6.315198 5.166615 -0.000029 0.000033 -0.000060 df H 14.404243 4.813119 6.812410 -0.000015 -0.000015 0.000018 df H 14.924798 7.776761 5.249631 -0.000030 -0.000005 -0.000029 df H 7.689301 16.683657 21.564956 0.000036 0.000031 0.000040 df H 5.063812 14.535665 21.375200 0.000033 0.000019 0.000038 df H 4.797317 17.668362 20.112156 0.000049 0.000003 -0.000001 df H 14.228726 4.865478 17.696445 -0.000004 -0.000024 0.000038 df H 12.067589 6.504991 15.661168 0.000061 -0.000013 -0.000018 df H 10.972728 5.221889 18.614194 0.000014 -0.000026 0.000038 df H 3.740125 22.922033 20.228677 0.000007 -0.000054 0.000034 df H 3.816500 20.872652 17.512717 -0.000011 0.000016 0.000040 df H 2.452078 23.963609 17.265586 0.000011 -0.000015 -0.000025 df H 3.230376 25.766710 8.372129 -0.000021 -0.000034 -0.000026 df H 5.077064 25.708026 5.521453 -0.000017 -0.000087 0.000010 df H 6.229513 27.345269 8.265918 0.000006 -0.000008 -0.000016 df H 13.994492 18.001104 4.280058 0.000073 0.000019 0.000048 df H 16.498061 19.274911 2.393431 0.000011 0.000007 0.000062 df H 13.272374 19.950568 1.593487 -0.000023 -0.000033 0.000069 df H 15.573121 23.275157 22.032566 0.000095 -0.000003 -0.000026 df H 16.596839 20.800448 24.091846 0.000042 0.000003 0.000076 df H 13.722910 22.474745 24.765719 0.000060 -0.000026 0.000068 df H 10.904870 32.193207 19.641339 -0.000040 -0.000030 0.000015 df H 8.976979 29.671730 18.413401 -0.000020 -0.000001 -0.000001 df H 11.411328 31.031571 16.483900 0.000004 0.000000 0.000028 df H 21.831962 32.679904 21.918033 -0.000012 0.000017 0.000083 df H 24.742126 31.670084 20.508682 -0.000055 0.000136 -0.000005 df H 22.640028 29.381025 21.858260 -0.000113 0.000048 0.000038 df H 22.281362 32.599587 9.564091 -0.000019 0.000013 -0.000003 df H 22.162500 33.510860 6.292764 0.000007 0.000027 -0.000019 df H 24.837732 31.778598 7.493569 0.000001 0.000038 -0.000013 df H 9.033004 30.101150 6.878376 -0.000002 -0.000006 -0.000007 df H 11.231070 28.011355 5.355242 -0.000046 -0.000053 0.000000 df H 11.683910 31.379596 5.208715 0.000110 -0.000054 -0.000086 df H 20.678885 20.877506 2.444807 -0.000103 -0.000025 0.000020 df H 22.867508 23.362486 1.725296 -0.000032 -0.000097 -0.000073 df H 20.766174 23.649571 4.378186 -0.000194 -0.000136 0.000079 df H 31.831328 27.542908 5.819690 -0.000015 -0.000017 0.000002 df H 32.668694 25.738343 8.569590 0.000009 -0.000009 -0.000038 df H 32.764122 29.125823 8.674976 0.000039 0.000016 -0.000042 df H 28.060559 30.926607 17.808248 0.000026 -0.000057 0.000026 df H 31.430893 30.575263 17.675270 0.000031 -0.000082 0.000035 df H 29.779771 29.934646 20.571760 -0.000031 -0.000048 -0.000015 df H 21.556807 19.766929 24.189178 0.000042 -0.000021 -0.000154 df H 24.483943 21.363633 24.836104 0.000059 0.000003 -0.000118 df H 24.187661 19.373813 22.102253 0.000062 0.000058 -0.000024 df H 33.165396 21.964577 18.544397 -0.000022 0.000011 -0.000017 df H 33.004280 19.288133 16.468924 -0.000031 0.000031 -0.000024 df H 34.391515 18.957101 19.558912 -0.000022 0.000018 -0.000005 df H 26.894250 7.349403 20.486140 -0.000047 0.000026 -0.000009 df H 25.987674 10.325628 21.821230 0.000038 0.000052 0.000062 df H 29.237462 9.341247 21.908143 -0.000048 0.000059 0.000009 df H 29.027166 9.139206 9.487674 0.000003 0.000030 -0.000002 df H 30.041128 9.022290 6.245413 0.000021 0.000022 0.000018 df H 27.143130 7.503590 7.193868 -0.000013 0.000028 -0.000024 df H 33.728543 21.952653 7.449573 0.000019 0.000019 -0.000004 df H 30.940403 21.053427 5.737031 -0.000006 0.000011 -0.000011 df H 33.675315 19.029924 5.748980 0.000014 0.000011 0.000001 df H 22.369021 15.068579 4.356366 0.000002 0.000043 0.000027 df H 20.055391 16.494333 2.336316 -0.000068 -0.000078 -0.000079 df H 21.161097 13.356888 1.686518 0.000077 -0.000056 0.000109 df H 18.049582 3.637784 8.370714 0.000055 -0.000011 0.000043 df H 20.919577 1.847957 8.553457 0.000058 0.000015 0.000026 df H 20.105962 3.451961 5.672524 0.000115 0.000016 0.000014 df H 24.588766 4.934259 17.804315 0.000057 0.000020 0.000160 df H 22.609534 2.192607 17.554661 0.000061 -0.000007 0.000010 df H 22.767699 3.896964 20.484695 0.000045 -0.000053 0.000071 df H 18.093297 16.044592 24.134236 -0.000016 0.000002 0.000059 df H 18.032875 12.716928 24.792924 -0.000028 0.000026 0.000044 df H 16.497005 13.940497 22.019335 -0.000034 0.000032 0.000013 df binding energy -20.8386170Ha -567.04786eV -13076.691kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7833048Ha Electrostatic = -0.3122270Ha Exchange-correlation = 7.3442404Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932478Ha ===================== Total DFT-D energy = -18979.0210270Ha Total Energy Binding E Time Iter Ef -18979.021027Ha -20.8386170Ha 37.8m 14 Df binding energy extrapolated to T=0K -20.8386170 Ha -567.04786 eV Evaluating last optimization step: Predicted energy change = -0.224E-04 Ha Actual energy change = -0.293E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320098 9.835720 9.401960 2 S 6.962360 10.233307 11.377044 3 Au 8.941571 11.199824 4.707033 4 S 7.818747 11.916501 2.679588 5 Au 9.515836 12.872321 7.083723 6 Au 11.648936 14.280854 8.301520 7 Au 7.018824 13.520212 5.833311 8 Au 7.745729 8.147994 7.037369 9 Au 5.449508 9.303515 8.196299 10 Au 8.477323 5.678011 5.807068 11 Au 12.326919 11.896903 7.141711 12 Au 14.255500 10.714659 8.756447 13 Au 11.570048 13.969193 5.481097 14 Au 14.554391 10.846434 5.958499 15 Au 7.207739 11.077120 7.041681 16 S 3.750739 7.878984 9.161493 17 S 16.647626 9.919946 5.153723 18 Au 12.733102 8.988496 7.134958 19 Au 10.635324 11.477296 9.445706 20 S 11.663410 12.419328 11.431670 21 Au 11.651647 10.354301 4.760291 22 S 12.859472 10.971740 2.741194 23 Au 12.850882 6.420774 8.300845 24 S 11.261641 15.374754 3.563141 25 S 11.210258 16.396661 9.387113 26 Au 10.467140 7.039129 7.101346 27 S 14.890293 5.689710 9.374483 28 Au 12.669326 6.706369 5.471959 29 S 14.079881 6.343552 3.560789 30 S 15.790036 10.147290 10.516447 31 Au 8.440167 5.942813 8.629748 32 S 7.097078 4.769440 10.236664 33 S 6.677378 4.343108 4.899613 34 S 6.800303 15.761399 4.939235 35 Au 10.907314 8.660124 9.449822 36 S 11.179359 7.295065 11.436869 37 Au 9.558368 8.441583 4.707419 38 S 9.559813 7.113455 2.669502 39 Au 7.226455 13.364223 8.635090 40 Au 5.816859 9.372733 5.380087 41 S 4.743465 8.368838 3.478808 42 S 6.898604 14.900563 10.456912 43 Au 5.433817 6.332445 9.689936 44 Au 5.731128 6.369040 4.200133 45 Au 9.057629 15.635070 9.912272 46 Au 9.027498 15.562196 4.242176 47 Au 15.322238 7.931028 9.911352 48 Au 15.355768 8.135292 4.361774 49 Au 10.499776 5.227286 3.719451 50 S 11.545756 3.333818 4.654169 51 Au 11.026725 3.484623 6.940231 52 Au 10.923047 5.275955 10.244155 53 S 10.628801 3.163007 9.232726 54 Au 13.971766 12.755433 3.796772 55 S 15.063897 14.633340 4.706632 56 Au 15.155044 14.153507 7.004200 57 Au 13.568714 13.231300 10.299226 58 S 15.564592 14.020348 9.313710 59 Au 5.690861 12.017696 3.678160 60 S 3.504665 12.036085 4.562885 61 Au 3.843687 12.368990 6.864645 62 Au 5.354835 11.487404 10.189253 63 S 3.701870 12.827338 9.165135 64 Au 10.002524 9.993623 7.080441 65 C 2.978375 8.249001 3.985388 66 C 7.174242 3.511385 3.337225 67 C 3.216809 8.504383 10.805316 68 C 6.651546 3.232264 9.329659 69 C 2.083505 12.081782 9.613236 70 C 2.725815 13.608343 4.017843 71 C 7.726550 10.384972 1.667426 72 C 7.907376 11.501944 12.309311 73 C 5.750930 16.151050 9.744906 74 C 12.042218 16.496595 11.024006 75 C 12.058908 16.963599 4.038688 76 C 5.832828 15.769864 3.375261 77 C 11.591886 11.822458 1.720492 78 C 16.818628 14.540182 4.175553 79 C 15.704732 15.790158 9.791519 80 C 12.279081 10.955046 12.354522 81 C 17.423255 10.534528 9.759441 82 C 14.541592 4.927049 11.011518 83 C 15.030637 4.824421 3.976564 84 C 17.218598 10.775083 3.629744 85 C 10.955853 7.787902 1.684090 86 C 10.591419 1.866938 4.096766 87 C 12.072198 2.152410 9.746480 88 C 9.584806 7.487522 12.327362 89 H 2.488703 7.510899 3.337556 90 H 2.532977 9.240998 3.839612 91 H 2.886282 7.950163 5.035289 92 H 6.273363 3.341859 2.734055 93 H 7.622397 2.546993 3.604972 94 H 7.897863 4.115285 2.777985 95 H 4.069003 8.828611 11.411683 96 H 2.679654 7.691943 11.311269 97 H 2.538631 9.349695 10.642895 98 H 7.529517 2.574700 9.364556 99 H 6.385893 3.442293 8.287533 100 H 5.806518 2.763304 9.850207 101 H 1.979189 12.129817 10.704555 102 H 2.019605 11.045332 9.267331 103 H 1.297584 12.680996 9.136555 104 H 1.709441 13.635156 4.430340 105 H 2.686666 13.604101 2.921827 106 H 3.296516 14.470493 4.374135 107 H 7.405566 9.525774 2.264909 108 H 8.730398 10.199844 1.266549 109 H 7.023438 10.557386 0.843237 110 H 8.240941 12.316682 11.659132 111 H 8.782669 11.007123 12.748856 112 H 7.261851 11.893123 13.105454 113 H 5.770608 17.035912 10.393749 114 H 4.750412 15.701603 9.743952 115 H 6.038615 16.421200 8.722904 116 H 11.552977 17.293461 11.598523 117 H 13.092969 16.759087 10.852727 118 H 11.980587 15.547769 11.566893 119 H 11.790789 17.250958 5.061099 120 H 11.727890 17.733184 3.329987 121 H 13.143562 16.816510 3.965426 122 H 4.780060 15.928843 3.639880 123 H 5.943226 14.822971 2.833872 124 H 6.182859 16.605367 2.756333 125 H 10.942794 11.047901 1.293736 126 H 12.100964 12.362895 0.912987 127 H 10.988986 12.514814 2.316836 128 H 16.844413 14.575079 3.079647 129 H 17.287529 13.620145 4.534832 130 H 17.338027 15.412722 4.590599 131 H 14.849008 16.365655 9.423719 132 H 16.632512 16.179732 9.353350 133 H 15.758776 15.840732 10.886106 134 H 11.407371 10.460208 12.800361 135 H 12.956345 11.305147 13.142700 136 H 12.799559 10.252180 11.696008 137 H 17.550372 11.623154 9.813272 138 H 17.465113 10.206841 8.714979 139 H 18.199206 10.031666 10.350131 140 H 14.231824 3.889137 10.840799 141 H 13.752085 5.464087 11.547297 142 H 15.471798 4.943175 11.593290 143 H 15.360515 4.836260 5.020661 144 H 15.897080 4.774390 3.304930 145 H 14.363526 3.970729 3.806831 146 H 17.848377 11.616843 3.942144 147 H 16.372956 11.140994 3.035906 148 H 17.820209 10.070202 3.042229 149 H 11.837176 7.973949 2.305290 150 H 10.612856 8.728425 1.236325 151 H 11.197970 7.068161 0.892467 152 H 9.551428 1.925032 4.429591 153 H 11.070163 0.977897 4.526295 154 H 10.639617 1.826699 3.001770 155 H 13.011815 2.611098 9.421638 156 H 11.964450 1.160278 9.289526 157 H 12.048147 2.062185 10.840034 158 H 9.574561 8.490432 12.771287 159 H 9.542587 6.729509 13.119850 160 H 8.729839 7.376993 11.652130 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.276E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.108979 Norm of Displacement of Cartesian Coordinates: 0.102228 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 85 -18979.0210270 -0.0000293 0.000350 0.017234 Step 85 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.293017E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.349950E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.172344E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627768Ha -20.4453577Ha 1.46E-02 37.8m 1 Ef -18978.620871Ha -20.4384608Ha 1.14E-02 37.9m 2 Ef -18978.628666Ha -20.4462556Ha 2.49E-03 37.9m 3 Ef -18978.627966Ha -20.4455555Ha 1.21E-03 37.9m 4 Ef -18978.627861Ha -20.4454508Ha 8.34E-04 37.9m 5 Ef -18978.627823Ha -20.4454125Ha 5.72E-04 37.9m 6 Ef -18978.627820Ha -20.4454102Ha 9.08E-05 38.0m 7 Ef -18978.627841Ha -20.4454311Ha 3.77E-05 38.0m 8 Ef -18978.627845Ha -20.4454350Ha 1.84E-05 38.0m 9 Ef -18978.627846Ha -20.4454364Ha 1.06E-05 38.0m 10 Ef -18978.627848Ha -20.4454378Ha 4.88E-06 38.0m 11 Ef -18978.627849Ha -20.4454387Ha 2.25E-06 38.1m 12 Ef -18978.627849Ha -20.4454392Ha 9.53E-07 38.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17086Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11454Ha -3.117eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.723330 18.590674 17.763599 -0.000325 0.000128 0.000372 df S 13.157053 19.339656 21.495419 0.000584 0.000467 -0.000195 df Au 16.896323 21.162695 8.894419 -0.000103 -0.000498 -0.000623 df S 14.777293 22.518894 5.061925 0.000328 -0.000735 0.001210 df Au 17.981954 24.323621 13.384877 -0.000049 0.000294 0.000384 df Au 22.011814 26.984143 15.689485 -0.000423 -0.002962 -0.000090 df Au 13.262992 25.551457 11.021736 0.000575 -0.002722 -0.000329 df Au 14.639742 15.400199 13.294113 -0.000968 -0.000284 0.000339 df Au 10.301629 17.580776 15.488475 0.002586 0.000238 0.000572 df Au 16.015750 10.730296 10.969919 0.001995 0.001902 -0.000657 df Au 23.296111 22.480283 13.494735 -0.000788 -0.000679 0.000523 df Au 26.937813 20.244524 16.547919 0.003610 0.000853 0.000261 df Au 21.864987 26.394909 10.357975 0.001214 0.003083 -0.000415 df Au 27.505672 20.492834 11.258846 -0.002884 0.000402 -0.000614 df Au 13.616122 20.937294 13.304309 0.001473 0.000101 -0.000977 df S 7.092948 14.892638 17.311381 -0.000131 0.000087 0.000226 df S 31.461572 18.743236 9.738134 -0.000251 -0.000402 -0.000310 df Au 24.061743 16.984595 13.481403 0.000231 -0.000346 -0.000365 df Au 20.100023 21.686586 17.848166 0.000027 -0.000200 0.000241 df S 22.042718 23.463304 21.602131 0.000108 -0.000923 -0.000723 df Au 22.019229 19.567499 8.993628 -0.000131 0.000099 -0.000545 df S 24.305278 20.729189 5.179478 -0.000334 0.000187 0.000267 df Au 24.284785 12.133373 15.686378 -0.002056 0.002047 0.000383 df S 21.279823 29.050599 6.732263 -0.000125 -0.000147 0.000235 df S 21.176273 30.981332 17.741476 -0.000074 0.000131 0.000166 df Au 19.779687 13.299610 13.417547 -0.000518 0.000865 0.000236 df S 28.139109 10.753625 17.717269 0.000117 -0.000076 0.000077 df Au 23.944707 12.672393 10.341477 0.001852 -0.002378 -0.000283 df S 26.610303 11.982412 6.729806 -0.000210 0.000365 -0.000118 df S 29.841789 19.177011 19.872460 -0.000151 -0.000086 0.000159 df Au 15.946736 11.231816 16.304114 -0.000686 -0.002399 0.000251 df S 13.412736 9.011782 19.350313 0.000050 -0.000947 -0.000474 df S 12.614683 8.208268 9.254951 -0.000433 0.000203 0.000035 df S 12.849838 29.788971 9.339713 0.000473 -0.000336 0.000234 df Au 20.608727 16.363502 17.855196 -0.000145 -0.000088 0.000290 df S 21.120926 13.785204 21.610233 -0.000956 0.000325 -0.000141 df Au 18.066493 15.952865 8.892032 0.000192 0.000707 -0.000719 df S 18.070773 13.445890 5.039491 0.000613 0.000490 0.001012 df Au 13.659121 25.257847 16.318232 -0.002015 0.002750 -0.000039 df Au 10.992987 17.712351 10.166318 -0.002818 -0.000230 -0.000214 df S 8.961479 15.816129 6.573468 0.000297 0.000008 -0.000198 df S 13.027429 28.151424 19.765765 0.000210 -0.000108 0.000017 df Au 10.271318 11.970142 18.311897 -0.000389 0.000652 0.000620 df Au 10.828882 12.037881 7.935712 0.000080 -0.000032 0.000138 df Au 17.107974 29.541580 18.735618 0.000005 -0.000138 0.000200 df Au 17.058721 29.409126 8.019633 -0.000089 0.000613 -0.000328 df Au 28.955594 14.989333 18.728674 -0.000117 -0.000028 -0.000052 df Au 29.021912 15.368385 8.243387 0.000134 -0.000135 0.000147 df Au 19.842804 9.883341 7.029927 -0.001312 -0.001351 -0.001107 df S 21.814503 6.304332 8.798372 0.000762 0.000882 0.000746 df Au 20.837786 6.582982 13.117746 -0.000045 -0.000082 0.000073 df Au 20.637522 9.971788 19.353580 0.001368 -0.000393 -0.000031 df S 20.085593 5.975956 17.447729 -0.000202 0.000027 0.000042 df Au 26.404476 24.101215 7.174992 0.000837 -0.000264 -0.000376 df S 28.467462 27.650299 8.894353 -0.000466 0.000182 0.000114 df Au 28.636726 26.748983 13.236933 0.000171 -0.000159 -0.000143 df Au 25.641505 25.001304 19.461655 -0.000522 0.002026 0.000669 df S 29.410925 26.501128 17.601279 0.000252 -0.001161 -0.000368 df Au 10.756933 22.710658 6.950380 -0.000412 0.001810 -0.001029 df S 6.625089 22.748826 8.620892 0.000171 -0.000871 0.000350 df Au 7.261228 23.377930 12.970883 -0.000114 -0.000260 0.000203 df Au 10.119485 21.709780 19.250350 -0.001044 -0.000918 0.000145 df S 6.992601 24.239821 17.318831 0.000527 0.000592 -0.000008 df Au 18.902070 18.885555 13.377873 0.000066 -0.000193 0.001030 df C 5.626519 15.591454 7.535225 -0.000010 0.000025 0.000072 df C 13.554106 6.640844 6.300743 0.000002 0.000249 0.000274 df C 6.087152 16.070805 20.417885 0.000194 -0.000419 -0.000715 df C 12.565366 6.110080 17.637284 0.000106 0.000456 0.000254 df C 3.935819 22.825730 18.161441 0.000256 0.000077 0.000003 df C 5.152855 25.719693 7.591060 -0.000098 -0.000001 0.000135 df C 14.599466 19.627913 3.144616 -0.000137 -0.000287 -0.000420 df C 14.941839 21.734798 23.260719 -0.000259 -0.000180 -0.000174 df C 10.857876 30.516431 18.424444 0.000020 0.000101 -0.000051 df C 22.750682 31.168962 20.833709 0.000140 -0.000127 -0.000150 df C 22.794144 32.049359 7.629105 -0.000018 -0.000187 0.000030 df C 11.019736 29.804466 6.384740 -0.000011 0.000038 0.000020 df C 21.909376 22.335835 3.249390 0.000236 0.000034 -0.000040 df C 31.784802 27.471972 7.895307 -0.000223 0.000022 0.000090 df C 29.670461 29.846601 18.501331 0.000198 0.000340 0.000062 df C 23.212461 20.696356 23.343844 0.000178 -0.000354 0.000403 df C 32.925370 19.907616 18.435822 0.000016 -0.000005 0.000156 df C 27.478192 9.316265 20.812098 0.000105 -0.000052 -0.000109 df C 28.407292 9.112987 7.522011 0.000068 -0.000104 0.000005 df C 32.545212 20.359908 6.861284 0.000080 -0.000038 0.000066 df C 20.708943 14.717370 3.175836 0.000116 0.000157 -0.000264 df C 20.009193 3.533806 7.743001 -0.000176 -0.000169 -0.000185 df C 22.816652 4.074690 18.423126 -0.000768 0.000537 -0.000415 df C 18.109586 14.147271 23.294824 0.000494 -0.000110 -0.000223 df H 4.699007 14.195185 6.314198 -0.000045 -0.000020 -0.000018 df H 4.785182 17.465937 7.258306 -0.000011 -0.000029 0.000012 df H 5.455190 15.029900 9.520394 -0.000010 0.000012 0.000025 df H 11.852283 6.323052 5.159023 -0.000077 0.000029 -0.000100 df H 14.399480 4.816870 6.804617 0.000018 -0.000055 0.000045 df H 14.923577 7.781794 5.246412 -0.000023 -0.000057 -0.000026 df H 7.696878 16.691788 21.560062 -0.000013 0.000024 0.000011 df H 5.081046 14.532113 21.378071 0.000028 0.000043 0.000034 df H 4.796930 17.662384 20.113814 -0.000027 0.000046 -0.000011 df H 14.222149 4.864180 17.700157 -0.000033 -0.000046 0.000046 df H 12.060839 6.508077 15.668879 0.000037 -0.000005 0.000015 df H 10.968493 5.224848 18.622061 0.000003 -0.000050 0.000031 df H 3.735156 22.912801 20.223628 -0.000064 -0.000037 0.000045 df H 3.816508 20.868622 17.503204 -0.000038 0.000050 -0.000002 df H 2.450649 23.958969 17.261340 -0.000005 0.000026 -0.000038 df H 3.231265 25.768547 8.368285 -0.000014 -0.000041 -0.000066 df H 5.080231 25.713031 5.519655 -0.000043 -0.000071 -0.000042 df H 6.229342 27.349741 8.265726 0.000013 0.000034 -0.000028 df H 13.992248 18.003478 4.272174 0.000062 0.000056 0.000076 df H 16.495595 19.277993 2.384695 0.000024 0.000023 0.000032 df H 13.269923 19.957883 1.588848 0.000003 -0.000020 0.000086 df H 15.574072 23.275679 22.034072 0.000108 0.000090 -0.000052 df H 16.594769 20.798879 24.092872 0.000064 -0.000001 0.000094 df H 13.720442 22.474347 24.763868 0.000056 0.000018 0.000059 df H 10.894136 32.185781 19.654219 -0.000033 -0.000060 -0.000004 df H 8.967557 29.666236 18.420156 -0.000027 -0.000008 -0.000000 df H 11.402620 31.031228 16.494669 0.000030 0.000004 0.000066 df H 21.826648 32.672649 21.922780 0.000011 0.000033 0.000098 df H 24.735719 31.665910 20.508211 -0.000067 0.000077 -0.000012 df H 22.637675 29.373691 21.856274 -0.000067 -0.000006 -0.000009 df H 22.291498 32.593237 9.561947 0.000008 -0.000008 0.000003 df H 22.170513 33.505350 6.290717 0.000023 0.000037 -0.000042 df H 24.842932 31.766669 7.488135 -0.000016 0.000051 -0.000005 df H 9.031399 30.111250 6.885903 -0.000025 0.000030 -0.000024 df H 11.222401 28.011530 5.366572 -0.000066 -0.000120 0.000075 df H 11.683297 31.380129 5.211757 0.000083 0.000045 -0.000092 df H 20.686063 20.870828 2.441132 -0.000003 -0.000022 0.000074 df H 22.871369 23.361105 1.726034 -0.000021 -0.000021 -0.000037 df H 20.769084 23.642303 4.377639 -0.000126 -0.000068 0.000116 df H 31.835921 27.535847 5.824386 -0.000033 -0.000006 0.000017 df H 32.668969 25.733723 8.577449 -0.000007 0.000005 -0.000026 df H 32.766586 29.121015 8.679028 0.000074 0.000014 -0.000046 df H 28.050308 30.930852 17.808095 0.000011 -0.000022 0.000022 df H 31.420470 30.585133 17.668853 -0.000014 -0.000107 0.000009 df H 29.776479 29.944890 20.569473 -0.000025 -0.000024 -0.000027 df H 21.567659 19.757842 24.187901 0.000034 -0.000031 -0.000062 df H 24.490788 21.360293 24.833247 -0.000066 0.000019 -0.000107 df H 24.196931 19.371649 22.096977 -0.000009 0.000134 -0.000026 df H 33.168325 21.964382 18.539556 -0.000013 0.000006 -0.000024 df H 32.998802 19.291304 16.460803 -0.000030 0.000022 -0.000054 df H 34.393759 18.953797 19.546338 -0.000020 -0.000020 -0.000035 df H 26.888024 7.356260 20.490654 -0.000037 0.000046 -0.000030 df H 25.989028 10.335033 21.824734 0.000033 0.000026 0.000062 df H 29.236767 9.342934 21.910177 -0.000078 0.000041 -0.000033 df H 29.026659 9.137417 9.496334 -0.000025 0.000004 0.000021 df H 30.047081 9.017562 6.255947 0.000040 0.000013 0.000012 df H 27.147995 7.498595 7.201077 -0.000023 -0.000001 -0.000005 df H 33.728380 21.954317 7.454978 -0.000026 -0.000003 0.000029 df H 30.949000 21.045319 5.732863 -0.000022 -0.000018 -0.000006 df H 33.690037 19.030021 5.756913 0.000000 0.000036 0.000042 df H 22.373937 15.073644 4.349737 0.000103 0.000080 0.000100 df H 20.059670 16.491695 2.323843 -0.000080 -0.000063 -0.000134 df H 21.168005 13.353446 1.683919 0.000052 -0.000052 0.000099 df H 18.043855 3.644183 8.372017 0.000024 -0.000020 0.000024 df H 20.913177 1.852656 8.553381 0.000072 -0.000005 0.000050 df H 20.099796 3.459824 5.673683 0.000097 0.000038 0.000016 df H 24.590820 4.943838 17.808193 0.000074 -0.000009 0.000149 df H 22.619611 2.197011 17.563543 0.000128 -0.000079 -0.000003 df H 22.771666 3.907690 20.490066 0.000072 -0.000085 0.000110 df H 18.088955 16.043272 24.132204 -0.000027 0.000027 0.000053 df H 18.032729 12.716137 24.793753 -0.000035 0.000032 0.000026 df H 16.492089 13.936009 22.021348 -0.000088 0.000032 0.000022 df binding energy -20.8386561Ha -567.04892eV -13076.715kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7880219Ha Electrostatic = -0.3080411Ha Exchange-correlation = 7.3447014Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932168Ha ===================== Total DFT-D energy = -18979.0210661Ha Total Energy Binding E Time Iter Ef -18979.021066Ha -20.8386561Ha 38.2m 14 Df binding energy extrapolated to T=0K -20.8386561 Ha -567.04892 eV Evaluating last optimization step: Predicted energy change = -0.276E-04 Ha Actual energy change = -0.391E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320428 9.837761 9.400092 2 S 6.962412 10.234105 11.374886 3 Au 8.941149 11.198816 4.706724 4 S 7.819807 11.916486 2.678655 5 Au 9.515640 12.871506 7.082972 6 Au 11.648150 14.279393 8.302518 7 Au 7.018473 13.521249 5.832451 8 Au 7.747018 8.149435 7.034941 9 Au 5.451388 9.303346 8.196148 10 Au 8.475170 5.678228 5.805031 11 Au 12.327771 11.896054 7.141106 12 Au 14.254877 10.712941 8.756782 13 Au 11.570453 13.967584 5.481204 14 Au 14.555375 10.844341 5.957925 15 Au 7.205342 11.079539 7.040337 16 S 3.753426 7.880845 9.160788 17 S 16.648747 9.918493 5.153198 18 Au 12.732926 8.987860 7.134051 19 Au 10.636474 11.476047 9.444843 20 S 11.664504 12.416246 11.431355 21 Au 11.652074 10.354674 4.759223 22 S 12.861799 10.969414 2.740862 23 Au 12.850955 6.420705 8.300874 24 S 11.260798 15.372915 3.562560 25 S 11.206001 16.394615 9.388385 26 Au 10.466960 7.037850 7.100260 27 S 14.890575 5.690573 9.375575 28 Au 12.670994 6.705941 5.472474 29 S 14.081566 6.340819 3.561260 30 S 15.791595 10.148037 10.516053 31 Au 8.438649 5.943621 8.627766 32 S 7.097714 4.768829 10.239745 33 S 6.675403 4.343629 4.897509 34 S 6.799842 15.763645 4.942363 35 Au 10.905668 8.659192 9.448563 36 S 11.176713 7.294816 11.435643 37 Au 9.560377 8.441893 4.705461 38 S 9.562641 7.115258 2.666784 39 Au 7.228096 13.365877 8.635236 40 Au 5.817238 9.372973 5.379784 41 S 4.742210 8.369535 3.478529 42 S 6.893818 14.897092 10.459593 43 Au 5.435347 6.334327 9.690238 44 Au 5.730398 6.370172 4.199398 45 Au 9.053150 15.632731 9.914462 46 Au 9.027086 15.562639 4.243807 47 Au 15.322640 7.932013 9.910788 48 Au 15.357735 8.132599 4.362212 49 Au 10.500360 5.230039 3.720077 50 S 11.543738 3.336109 4.655898 51 Au 11.026881 3.483564 6.941612 52 Au 10.920906 5.276843 10.241474 53 S 10.628838 3.162340 9.232941 54 Au 13.972647 12.753814 3.796842 55 S 15.064332 14.631908 4.706689 56 Au 15.153903 14.154952 7.004683 57 Au 13.568900 13.230120 10.298664 58 S 15.563591 14.023793 9.314196 59 Au 5.692324 12.017963 3.677983 60 S 3.505846 12.038160 4.561979 61 Au 3.842476 12.371068 6.863896 62 Au 5.355001 11.488321 10.186846 63 S 3.700325 12.827161 9.164731 64 Au 10.002545 9.993805 7.079265 65 C 2.977426 8.250642 3.987469 66 C 7.172524 3.514184 3.334210 67 C 3.221182 8.504304 10.804679 68 C 6.649305 3.233315 9.333249 69 C 2.082746 12.078856 9.610621 70 C 2.726773 13.610275 4.017016 71 C 7.725705 10.386644 1.664059 72 C 7.906881 11.501560 12.309043 73 C 5.745741 16.148600 9.749796 74 C 12.039143 16.493904 11.024724 75 C 12.062142 16.959791 4.037148 76 C 5.831393 15.771844 3.378659 77 C 11.593942 11.819615 1.719503 78 C 16.819793 14.537541 4.178016 79 C 15.700932 15.794141 9.790483 80 C 12.283505 10.952040 12.353030 81 C 17.423355 10.534657 9.755817 82 C 14.540833 4.929955 11.013288 83 C 15.032492 4.822385 3.980477 84 C 17.222184 10.773999 3.630835 85 C 10.958700 7.788097 1.680580 86 C 10.588409 1.870010 4.097420 87 C 12.074052 2.156233 9.749098 88 C 9.583180 7.486413 12.327090 89 H 2.486607 7.511768 3.341329 90 H 2.532209 9.242576 3.840930 91 H 2.886762 7.953480 5.037975 92 H 6.271958 3.346015 2.730037 93 H 7.619877 2.548978 3.600848 94 H 7.897217 4.117948 2.776282 95 H 4.073012 8.832914 11.409094 96 H 2.688774 7.690063 11.312788 97 H 2.538426 9.346531 10.643772 98 H 7.526037 2.574013 9.366519 99 H 6.382321 3.443926 8.291614 100 H 5.804277 2.764870 9.854370 101 H 1.976560 12.124932 10.701883 102 H 2.019609 11.043199 9.262297 103 H 1.296827 12.678541 9.134308 104 H 1.709912 13.636128 4.428306 105 H 2.688343 13.606750 2.920875 106 H 3.296426 14.472860 4.374034 107 H 7.404379 9.527030 2.260737 108 H 8.729093 10.201475 1.261926 109 H 7.022141 10.561257 0.840782 110 H 8.241444 12.316959 11.659929 111 H 8.781574 11.006293 12.749399 112 H 7.260545 11.892912 13.104475 113 H 5.764929 17.031982 10.400565 114 H 4.745427 15.698696 9.747527 115 H 6.034007 16.421019 8.728603 116 H 11.550165 17.289621 11.601035 117 H 13.089579 16.756878 10.852478 118 H 11.979342 15.543888 11.565842 119 H 11.796153 17.247598 5.059964 120 H 11.732130 17.730268 3.328904 121 H 13.146314 16.810197 3.962550 122 H 4.779210 15.934187 3.643863 123 H 5.938639 14.823063 2.839868 124 H 6.182535 16.605649 2.757943 125 H 10.946593 11.044366 1.291791 126 H 12.103007 12.362164 0.913378 127 H 10.990526 12.510968 2.316547 128 H 16.846844 14.571343 3.082132 129 H 17.287674 13.617700 4.538991 130 H 17.339331 15.410177 4.592744 131 H 14.843584 16.367902 9.423638 132 H 16.626997 16.184955 9.349955 133 H 15.757034 15.846153 10.884896 134 H 11.413113 10.455400 12.799686 135 H 12.959967 11.303380 13.141188 136 H 12.804465 10.251035 11.693217 137 H 17.551922 11.623050 9.810710 138 H 17.462214 10.208518 8.710682 139 H 18.200394 10.029917 10.343477 140 H 14.228530 3.892765 10.843187 141 H 13.752801 5.469064 11.549152 142 H 15.471431 4.944068 11.594366 143 H 15.360246 4.835313 5.025243 144 H 15.900230 4.771888 3.310505 145 H 14.366100 3.968086 3.810646 146 H 17.848290 11.617724 3.945005 147 H 16.377506 11.136703 3.033701 148 H 17.828000 10.070254 3.046427 149 H 11.839778 7.976629 2.301782 150 H 10.615120 8.727029 1.229725 151 H 11.201626 7.066339 0.891092 152 H 9.548397 1.928419 4.430281 153 H 11.066776 0.980383 4.526254 154 H 10.636354 1.830860 3.002384 155 H 13.012902 2.616166 9.423690 156 H 11.969783 1.162608 9.294227 157 H 12.050246 2.067860 10.842876 158 H 9.572263 8.489734 12.770212 159 H 9.542509 6.729090 13.120289 160 H 8.727238 7.374618 11.653196 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.367E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.151273 Norm of Displacement of Cartesian Coordinates: 0.140243 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 86 -18979.0210661 -0.0000391 0.000387 0.029927 Step 86 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.390829E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.387257E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.299273E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627762Ha -20.4453522Ha 1.46E-02 38.2m 1 Ef -18978.620929Ha -20.4385189Ha 1.14E-02 38.3m 2 Ef -18978.628723Ha -20.4463131Ha 2.49E-03 38.3m 3 Ef -18978.628027Ha -20.4456165Ha 1.21E-03 38.3m 4 Ef -18978.627921Ha -20.4455112Ha 8.34E-04 38.3m 5 Ef -18978.627883Ha -20.4454726Ha 5.69E-04 38.3m 6 Ef -18978.627881Ha -20.4454706Ha 9.09E-05 38.4m 7 Ef -18978.627901Ha -20.4454914Ha 3.79E-05 38.4m 8 Ef -18978.627905Ha -20.4454954Ha 1.86E-05 38.4m 9 Ef -18978.627907Ha -20.4454968Ha 1.06E-05 38.4m 10 Ef -18978.627908Ha -20.4454979Ha 5.93E-06 38.4m 11 Ef -18978.627909Ha -20.4454989Ha 2.47E-06 38.5m 12 Ef -18978.627909Ha -20.4454994Ha 1.06E-06 38.5m 13 Ef -18978.627910Ha -20.4454996Ha 6.34E-07 38.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17086Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11450Ha -3.116eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.725523 18.595942 17.759046 -0.000173 0.000158 0.000377 df S 13.159390 19.344466 21.490447 0.000586 0.000474 -0.000249 df Au 16.896560 21.160889 8.893908 -0.000029 -0.000530 -0.000499 df S 14.781457 22.520095 5.058827 0.000299 -0.000808 0.001074 df Au 17.981633 24.321540 13.382706 0.000010 0.000237 0.000363 df Au 22.009090 26.980706 15.691622 -0.000417 -0.002926 0.000017 df Au 13.263259 25.553737 11.018879 0.000513 -0.002858 -0.000462 df Au 14.643348 15.403776 13.288787 -0.000910 -0.000188 0.000263 df Au 10.305715 17.581672 15.488761 0.002421 0.000117 0.000681 df Au 16.010150 10.730054 10.966002 0.001875 0.001741 -0.000760 df Au 23.298413 22.478020 13.492968 -0.000835 -0.000695 0.000443 df Au 26.936762 20.240197 16.547846 0.003550 0.000780 0.000243 df Au 21.865803 26.390050 10.357489 0.001232 0.002986 -0.000320 df Au 27.508542 20.487123 11.258258 -0.002827 0.000373 -0.000615 df Au 13.610078 20.943451 13.301840 0.001204 0.000265 -0.001040 df S 7.102066 14.897029 17.313439 0.000118 0.000252 0.000177 df S 31.465172 18.739181 9.739080 -0.000205 -0.000308 -0.000444 df Au 24.061529 16.982940 13.479494 0.000274 -0.000354 -0.000413 df Au 20.102548 21.684820 17.846138 -0.000009 -0.000266 0.000239 df S 22.043636 23.459011 21.601750 0.000055 -0.000868 -0.000737 df Au 22.019566 19.567924 8.991816 -0.000190 0.000111 -0.000576 df S 24.307440 20.726552 5.178750 -0.000243 0.000094 0.000383 df Au 24.285726 12.133137 15.687089 -0.002055 0.002044 0.000331 df S 21.278308 29.043343 6.728589 -0.000041 -0.000067 0.000113 df S 21.165232 30.976100 17.744224 0.000039 0.000164 0.000129 df Au 19.779670 13.295924 13.415456 -0.000527 0.000884 0.000362 df S 28.140226 10.755084 17.720683 0.000217 -0.000049 0.000081 df Au 23.949676 12.670594 10.343893 0.001898 -0.002330 -0.000174 df S 26.616507 11.973935 6.733167 -0.000270 0.000342 -0.000225 df S 29.847646 19.178715 19.869213 -0.000135 -0.000099 0.000202 df Au 15.943055 11.233622 16.299525 -0.000492 -0.002214 -0.000083 df S 13.415926 9.009968 19.358570 -0.000003 -0.001417 -0.000054 df S 12.609663 8.209027 9.250390 -0.000471 0.000303 0.000093 df S 12.850026 29.794727 9.347772 0.000377 -0.000308 0.000417 df Au 20.604749 16.360958 17.852349 -0.000205 -0.000087 0.000304 df S 21.111748 13.782954 21.607432 -0.001016 0.000289 -0.000156 df Au 18.070981 15.952179 8.888357 0.000259 0.000733 -0.000748 df S 18.074667 13.447952 5.034244 0.000764 0.000520 0.000908 df Au 13.663395 25.262527 16.318606 -0.001958 0.002822 0.000145 df Au 10.993928 17.712495 10.166896 -0.002703 -0.000232 0.000001 df S 8.957482 15.817186 6.574414 0.000337 -0.000134 -0.000251 df S 13.014567 28.144543 19.771267 0.000078 -0.000286 -0.000041 df Au 10.280293 11.976093 18.312656 -0.000631 0.000948 0.000473 df Au 10.825345 12.039414 7.934384 0.000141 -0.000061 0.000106 df Au 17.096271 29.536460 18.740169 -0.000011 -0.000138 0.000176 df Au 17.058535 29.408697 8.022289 -0.000078 0.000570 -0.000346 df Au 28.958492 14.990965 18.727827 -0.000110 -0.000048 -0.000066 df Au 29.026700 15.362402 8.245071 0.000126 -0.000171 0.000188 df Au 19.842664 9.887743 7.031456 -0.001284 -0.001331 -0.001048 df S 21.809372 6.307171 8.800448 0.000650 0.000972 0.000866 df Au 20.839966 6.577199 13.119875 -0.000031 -0.000133 0.000080 df Au 20.632299 9.971707 19.347391 0.001328 -0.000282 -0.000091 df S 20.089198 5.971218 17.448013 -0.000272 0.000111 -0.000158 df Au 26.405960 24.097563 7.177227 0.000762 -0.000272 -0.000348 df S 28.470713 27.645851 8.896343 -0.000504 0.000148 0.000153 df Au 28.634737 26.751995 13.240178 0.000140 -0.000123 -0.000144 df Au 25.640719 24.999523 19.460690 -0.000564 0.001951 0.000609 df S 29.408158 26.509009 17.604549 0.000290 -0.001023 -0.000321 df Au 10.762088 22.711481 6.948513 -0.000363 0.001697 -0.000993 df S 6.630025 22.754279 8.617622 0.000229 -0.000810 0.000370 df Au 7.260222 23.382407 12.967739 -0.000168 -0.000213 0.000146 df Au 10.120776 21.713115 19.244803 -0.001054 -0.000889 0.000074 df S 6.988134 24.237754 17.316530 0.000561 0.000573 -0.000021 df Au 18.902358 18.885705 13.375475 0.000031 -0.000171 0.001067 df C 5.623034 15.594966 7.540494 -0.000107 0.000033 0.000078 df C 13.549592 6.646972 6.293234 -0.000046 0.000375 0.000225 df C 6.103493 16.071550 20.422869 0.000495 -0.000524 -0.000784 df C 12.560424 6.113414 17.642948 0.000185 0.000673 0.000300 df C 3.934425 22.814790 18.155709 0.000334 -0.000084 0.000066 df C 5.158854 25.725700 7.588886 -0.000076 -0.000054 0.000258 df C 14.600302 19.632629 3.137846 -0.000150 -0.000204 -0.000341 df C 14.943078 21.738421 23.258703 -0.000175 -0.000310 -0.000044 df C 10.844012 30.510689 18.433201 -0.000054 0.000127 -0.000026 df C 22.740454 31.165071 20.836123 -0.000007 0.000097 -0.000041 df C 22.802111 32.038608 7.620355 -0.000009 -0.000196 0.000036 df C 11.016710 29.812912 6.394125 0.000055 -0.000093 -0.000138 df C 21.911401 22.335195 3.248328 -0.000148 -0.000154 -0.000216 df C 31.790198 27.465585 7.902907 -0.000088 -0.000007 0.000057 df C 29.657737 29.855172 18.501149 0.000198 0.000161 0.000074 df C 23.217709 20.691570 23.340254 0.000469 -0.000402 0.000183 df C 32.926937 19.906060 18.421871 -0.000056 0.000024 0.000187 df C 27.475528 9.323102 20.817426 0.000076 0.000045 -0.000023 df C 28.414176 9.106958 7.533808 0.000147 -0.000035 0.000006 df C 32.552230 20.356474 6.864594 0.000166 0.000006 0.000114 df C 20.713420 14.716140 3.171188 -0.000054 0.000010 -0.000199 df C 20.000731 3.539798 7.742964 -0.000083 -0.000158 -0.000107 df C 22.825458 4.078892 18.429006 -0.000654 0.000567 -0.000252 df C 18.098997 14.142771 23.289575 0.000541 -0.000160 -0.000162 df H 4.693439 14.197083 6.322901 -0.000049 -0.000032 -0.000023 df H 4.782500 17.469482 7.261648 0.000001 -0.000034 0.000016 df H 5.454320 15.037030 9.526892 -0.000004 0.000031 0.000034 df H 11.848276 6.332075 5.149942 -0.000095 0.000011 -0.000101 df H 14.393604 4.821307 6.793960 0.000043 -0.000081 0.000053 df H 14.921202 7.788473 5.242401 0.000008 -0.000098 -0.000005 df H 7.713799 16.703809 21.557813 -0.000070 0.000021 -0.000009 df H 5.110973 14.527855 21.389331 0.000001 0.000055 0.000022 df H 4.801161 17.654782 20.123781 -0.000117 0.000061 -0.000000 df H 14.214028 4.863065 17.700442 -0.000052 -0.000069 0.000040 df H 12.052771 6.515528 15.676244 -0.000008 -0.000004 0.000044 df H 10.962971 5.229389 18.628001 -0.000014 -0.000058 0.000005 df H 3.731585 22.898919 20.217826 -0.000116 0.000017 0.000043 df H 3.818809 20.858922 17.493268 -0.000063 0.000084 -0.000056 df H 2.447577 23.947319 17.257130 -0.000023 0.000077 -0.000024 df H 3.236173 25.772808 8.363488 -0.000007 -0.000052 -0.000087 df H 5.088226 25.722277 5.517235 -0.000066 -0.000036 -0.000091 df H 6.233516 27.355703 8.266531 0.000007 0.000056 -0.000042 df H 13.991482 18.007102 4.263051 0.000033 0.000067 0.000086 df H 16.495402 19.281927 2.375392 0.000027 0.000036 -0.000027 df H 13.270573 19.966851 1.583129 0.000023 -0.000002 0.000080 df H 15.576180 23.280072 22.033155 0.000078 0.000163 -0.000062 df H 16.595057 20.802171 24.092187 0.000063 -0.000004 0.000070 df H 13.719440 22.478833 24.759595 0.000031 0.000075 0.000014 df H 10.878961 32.177683 19.666094 -0.000017 -0.000072 -0.000016 df H 8.954340 29.659183 18.426264 -0.000016 -0.000015 -0.000006 df H 11.389999 31.029447 16.504839 0.000057 0.000015 0.000083 df H 21.815979 32.667143 21.926690 0.000032 0.000029 0.000066 df H 24.725166 31.662432 20.509238 -0.000044 -0.000033 -0.000017 df H 22.631776 29.367994 21.856226 0.000039 -0.000075 -0.000070 df H 22.304753 32.585110 9.553760 0.000036 -0.000027 0.000008 df H 22.180288 33.495312 6.281906 0.000031 0.000032 -0.000053 df H 24.849688 31.749551 7.476117 -0.000032 0.000039 0.000006 df H 9.030089 30.127397 6.897970 -0.000042 0.000093 -0.000028 df H 11.211366 28.017355 5.379036 -0.000093 -0.000161 0.000150 df H 11.682322 31.386178 5.219066 0.000018 0.000128 -0.000056 df H 20.690888 20.870746 2.435892 0.000117 -0.000007 0.000108 df H 22.874826 23.366010 1.729541 -0.000009 0.000097 0.000036 df H 20.771829 23.640443 4.378607 0.000012 0.000048 0.000109 df H 31.844622 27.527756 5.832048 -0.000048 0.000013 0.000018 df H 32.672521 25.728048 8.588902 -0.000027 0.000026 -0.000011 df H 32.770530 29.115268 8.687077 0.000074 0.000012 -0.000038 df H 28.032947 30.934027 17.810102 0.000001 0.000027 0.000004 df H 31.402967 30.599384 17.663727 -0.000049 -0.000102 -0.000023 df H 29.768515 29.956835 20.568938 0.000001 0.000002 -0.000026 df H 21.574541 19.751478 24.186596 0.000008 -0.000031 0.000068 df H 24.494704 21.356151 24.830422 -0.000200 0.000029 -0.000031 df H 24.201480 19.368555 22.091479 -0.000085 0.000171 -0.000020 df H 33.174359 21.962197 18.527038 0.000008 -0.000004 -0.000024 df H 32.991909 19.292231 16.445670 -0.000017 0.000008 -0.000071 df H 34.398413 18.948017 19.524727 -0.000009 -0.000064 -0.000067 df H 26.879399 7.364719 20.497669 -0.000012 0.000049 -0.000041 df H 25.989343 10.347160 21.828983 0.000013 -0.000013 0.000039 df H 29.234762 9.344575 21.914494 -0.000072 -0.000013 -0.000074 df H 29.028925 9.134076 9.509567 -0.000062 -0.000035 0.000041 df H 30.056725 9.010450 6.271351 0.000048 0.000005 0.000005 df H 27.156856 7.490884 7.212954 -0.000024 -0.000034 0.000019 df H 33.726718 21.956185 7.460626 -0.000083 -0.000019 0.000053 df H 30.957408 21.033436 5.729272 -0.000033 -0.000056 -0.000008 df H 33.706459 19.029205 5.767066 -0.000001 0.000050 0.000078 df H 22.377705 15.075568 4.345649 0.000157 0.000129 0.000150 df H 20.064627 16.488927 2.315204 -0.000081 -0.000042 -0.000172 df H 21.173969 13.350134 1.681674 0.000034 -0.000036 0.000080 df H 18.035731 3.651377 8.373141 -0.000012 -0.000021 -0.000021 df H 20.903508 1.856352 8.549937 0.000070 -0.000019 0.000053 df H 20.088712 3.468944 5.673385 0.000049 0.000053 0.000003 df H 24.597273 4.949902 17.809983 0.000060 -0.000036 0.000088 df H 22.633068 2.198017 17.574913 0.000166 -0.000125 -0.000037 df H 22.781018 3.918151 20.496366 0.000050 -0.000107 0.000108 df H 18.075151 16.039990 24.124197 -0.000033 0.000047 0.000020 df H 18.023714 12.713156 24.789912 -0.000032 0.000029 -0.000005 df H 16.482348 13.927593 22.015628 -0.000115 0.000026 0.000021 df binding energy -20.8387114Ha -567.05043eV -13076.750kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.7979006Ha Electrostatic = -0.2986339Ha Exchange-correlation = 7.3451126Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932118Ha ===================== Total DFT-D energy = -18979.0211214Ha Total Energy Binding E Time Iter Ef -18979.021121Ha -20.8387114Ha 38.6m 15 Df binding energy extrapolated to T=0K -20.8387114 Ha -567.05043 eV Evaluating last optimization step: Predicted energy change = -0.367E-04 Ha Actual energy change = -0.553E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.321588 9.840549 9.397683 2 S 6.963649 10.236651 11.372255 3 Au 8.941274 11.197860 4.706453 4 S 7.822010 11.917121 2.677016 5 Au 9.515470 12.870405 7.081823 6 Au 11.646709 14.277575 8.303649 7 Au 7.018614 13.522455 5.830940 8 Au 7.748926 8.151327 7.032123 9 Au 5.453549 9.303820 8.196300 10 Au 8.472207 5.678100 5.802958 11 Au 12.328989 11.894856 7.140171 12 Au 14.254321 10.710651 8.756743 13 Au 11.570884 13.965013 5.480947 14 Au 14.556894 10.841319 5.957613 15 Au 7.202143 11.082797 7.039030 16 S 3.758251 7.883168 9.161877 17 S 16.650652 9.916348 5.153699 18 Au 12.732813 8.986985 7.133041 19 Au 10.637810 11.475113 9.443770 20 S 11.664990 12.413974 11.431154 21 Au 11.652253 10.354900 4.758264 22 S 12.862943 10.968019 2.740476 23 Au 12.851453 6.420579 8.301250 24 S 11.259995 15.369075 3.560616 25 S 11.200159 16.391846 9.389839 26 Au 10.466950 7.035900 7.099154 27 S 14.891167 5.691345 9.377382 28 Au 12.673623 6.704990 5.473752 29 S 14.084849 6.336334 3.563039 30 S 15.794694 10.148939 10.514335 31 Au 8.436701 5.944577 8.625337 32 S 7.099402 4.767870 10.244114 33 S 6.672746 4.344030 4.895096 34 S 6.799941 15.766690 4.946628 35 Au 10.903563 8.657846 9.447056 36 S 11.171856 7.293625 11.434161 37 Au 9.562751 8.441530 4.703516 38 S 9.564702 7.116350 2.664007 39 Au 7.230357 13.368354 8.635434 40 Au 5.817736 9.373048 5.380090 41 S 4.740095 8.370094 3.479030 42 S 6.887012 14.893451 10.462504 43 Au 5.440097 6.337476 9.690640 44 Au 5.728526 6.370984 4.198695 45 Au 9.046957 15.630021 9.916870 46 Au 9.026988 15.562412 4.245213 47 Au 15.324174 7.932877 9.910339 48 Au 15.360268 8.129433 4.363104 49 Au 10.500285 5.232368 3.720886 50 S 11.541023 3.337611 4.656996 51 Au 11.028035 3.480504 6.942739 52 Au 10.918142 5.276800 10.238199 53 S 10.630746 3.159833 9.233091 54 Au 13.973432 12.751881 3.798025 55 S 15.066052 14.629555 4.707742 56 Au 15.152850 14.156546 7.006401 57 Au 13.568484 13.229178 10.298153 58 S 15.562127 14.027963 9.315926 59 Au 5.695052 12.018398 3.676995 60 S 3.508458 12.041046 4.560249 61 Au 3.841944 12.373437 6.862232 62 Au 5.355684 11.490086 10.183911 63 S 3.697962 12.826067 9.163513 64 Au 10.002697 9.993885 7.077997 65 C 2.975581 8.252500 3.990257 66 C 7.170135 3.517426 3.330236 67 C 3.229830 8.504698 10.807317 68 C 6.646690 3.235080 9.336246 69 C 2.082008 12.073067 9.607588 70 C 2.729948 13.613454 4.015865 71 C 7.726147 10.389140 1.660477 72 C 7.907536 11.503477 12.307975 73 C 5.738404 16.145561 9.754430 74 C 12.033730 16.491845 11.026001 75 C 12.066358 16.954101 4.032518 76 C 5.829792 15.776314 3.383625 77 C 11.595014 11.819276 1.718941 78 C 16.822648 14.534162 4.182038 79 C 15.694199 15.798677 9.790386 80 C 12.286282 10.949507 12.351131 81 C 17.424185 10.533833 9.748434 82 C 14.539423 4.933573 11.016107 83 C 15.036134 4.819195 3.986719 84 C 17.225898 10.772182 3.632587 85 C 10.961070 7.787446 1.678120 86 C 10.583931 1.873180 4.097400 87 C 12.078712 2.158457 9.752210 88 C 9.577577 7.484032 12.324313 89 H 2.483661 7.512773 3.345935 90 H 2.530790 9.244452 3.842698 91 H 2.886302 7.957254 5.041414 92 H 6.269838 3.350790 2.725232 93 H 7.616767 2.551326 3.595209 94 H 7.895960 4.121483 2.774159 95 H 4.081967 8.839275 11.407903 96 H 2.704611 7.687810 11.318746 97 H 2.540665 9.342508 10.649046 98 H 7.521740 2.573423 9.366671 99 H 6.378052 3.447869 8.295511 100 H 5.801355 2.767274 9.857514 101 H 1.974670 12.117586 10.698813 102 H 2.020827 11.038066 9.257039 103 H 1.295202 12.672375 9.132080 104 H 1.712509 13.638383 4.425767 105 H 2.692573 13.611643 2.919595 106 H 3.298635 14.476015 4.374460 107 H 7.403974 9.528948 2.255910 108 H 8.728991 10.203557 1.257003 109 H 7.022485 10.566002 0.837756 110 H 8.242559 12.319284 11.659444 111 H 8.781726 11.008035 12.749037 112 H 7.260015 11.895286 13.102213 113 H 5.756898 17.027696 10.406849 114 H 4.738433 15.694964 9.750759 115 H 6.027328 16.420076 8.733985 116 H 11.544519 17.286708 11.603105 117 H 13.083995 16.755037 10.853021 118 H 11.976220 15.540873 11.565817 119 H 11.803167 17.243297 5.055632 120 H 11.737303 17.724956 3.324241 121 H 13.149889 16.801139 3.956191 122 H 4.778517 15.942732 3.650248 123 H 5.932799 14.826146 2.846463 124 H 6.182018 16.608850 2.761811 125 H 10.949146 11.044323 1.289018 126 H 12.104837 12.364760 0.915234 127 H 10.991979 12.509984 2.317059 128 H 16.851448 14.567061 3.086187 129 H 17.289553 13.614697 4.545051 130 H 17.341417 15.407136 4.597003 131 H 14.834397 16.369582 9.424700 132 H 16.617734 16.192497 9.347242 133 H 15.752820 15.852474 10.884613 134 H 11.416756 10.452032 12.798995 135 H 12.962039 11.301189 13.139693 136 H 12.806872 10.249398 11.690307 137 H 17.555115 11.621894 9.804086 138 H 17.458567 10.209009 8.702674 139 H 18.202856 10.026859 10.332041 140 H 14.223965 3.897241 10.846900 141 H 13.752968 5.475481 11.551400 142 H 15.470370 4.944936 11.596651 143 H 15.361445 4.833545 5.032246 144 H 15.905334 4.768125 3.318656 145 H 14.370790 3.964005 3.816931 146 H 17.847410 11.618713 3.947993 147 H 16.381955 11.130415 3.031800 148 H 17.836690 10.069822 3.051800 149 H 11.841772 7.977647 2.299618 150 H 10.617743 8.725564 1.225153 151 H 11.204782 7.064587 0.889904 152 H 9.544098 1.932226 4.430875 153 H 11.061660 0.982339 4.524432 154 H 10.630489 1.835686 3.002226 155 H 13.016316 2.619375 9.424637 156 H 11.976904 1.163141 9.300244 157 H 12.055195 2.073396 10.846210 158 H 9.564958 8.487997 12.765975 159 H 9.537739 6.727512 13.118257 160 H 8.722083 7.370165 11.650169 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.435E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.183433 Norm of Displacement of Cartesian Coordinates: 0.178332 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 87 -18979.0211214 -0.0000553 0.000517 0.039096 Step 87 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.552909E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.516524E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.390960E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627731Ha -20.4453212Ha 1.46E-02 38.7m 1 Ef -18978.620968Ha -20.4385575Ha 1.14E-02 38.7m 2 Ef -18978.628761Ha -20.4463508Ha 2.49E-03 38.7m 3 Ef -18978.628068Ha -20.4456584Ha 1.22E-03 38.7m 4 Ef -18978.627962Ha -20.4455520Ha 8.32E-04 38.8m 5 Ef -18978.627923Ha -20.4455133Ha 5.65E-04 38.8m 6 Ef -18978.627921Ha -20.4455114Ha 9.10E-05 38.8m 7 Ef -18978.627942Ha -20.4455320Ha 3.81E-05 38.8m 8 Ef -18978.627946Ha -20.4455362Ha 1.89E-05 38.8m 9 Ef -18978.627948Ha -20.4455377Ha 1.07E-05 38.9m 10 Ef -18978.627949Ha -20.4455385Ha 6.38E-06 38.9m 11 Ef -18978.627949Ha -20.4455394Ha 2.56E-06 38.9m 12 Ef -18978.627950Ha -20.4455399Ha 1.14E-06 38.9m 13 Ef -18978.627950Ha -20.4455401Ha 6.74E-07 38.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17086Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11445Ha -3.114eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.728975 18.601951 17.754271 0.000027 0.000173 0.000364 df S 13.163591 19.352511 21.485519 0.000578 0.000437 -0.000330 df Au 16.897731 21.159845 8.894146 0.000097 -0.000539 -0.000350 df S 14.786766 22.522578 5.055334 0.000213 -0.000865 0.000816 df Au 17.981495 24.319217 13.380387 0.000086 0.000184 0.000317 df Au 22.005324 26.977054 15.693905 -0.000450 -0.002852 0.000129 df Au 13.265026 25.556538 11.015603 0.000483 -0.003004 -0.000587 df Au 14.647687 15.407895 13.283571 -0.000794 -0.000090 0.000156 df Au 10.309399 17.583949 15.490025 0.002224 0.000039 0.000776 df Au 16.003364 10.729100 10.962604 0.001730 0.001563 -0.000833 df Au 23.301256 22.475310 13.491072 -0.000866 -0.000740 0.000320 df Au 26.936009 20.235094 16.547169 0.003467 0.000682 0.000133 df Au 21.866492 26.383799 10.356672 0.001220 0.002847 -0.000237 df Au 27.512057 20.479996 11.258679 -0.002765 0.000332 -0.000555 df Au 13.603004 20.950778 13.300393 0.000887 0.000437 -0.001070 df S 7.114235 14.901102 17.320445 0.000446 0.000277 -0.000112 df S 31.469688 18.733930 9.742164 -0.000143 -0.000281 -0.000401 df Au 24.061377 16.980955 13.477936 0.000346 -0.000324 -0.000468 df Au 20.105398 21.684240 17.844321 -0.000059 -0.000309 0.000244 df S 22.043859 23.457215 21.602048 0.000072 -0.000840 -0.000637 df Au 22.019511 19.568016 8.991028 -0.000240 0.000129 -0.000546 df S 24.307072 20.726640 5.178451 -0.000127 0.000001 0.000507 df Au 24.287144 12.132676 15.688905 -0.002024 0.002034 0.000266 df S 21.277195 29.032446 6.722761 0.000055 -0.000059 -0.000003 df S 21.152611 30.970077 17.747024 0.000127 0.000160 0.000065 df Au 19.779844 13.291141 13.413731 -0.000550 0.000914 0.000496 df S 28.141215 10.755885 17.725862 0.000312 -0.000008 0.000025 df Au 23.955708 12.668123 10.347640 0.001949 -0.002238 -0.000054 df S 26.624629 11.963174 6.738797 -0.000224 0.000219 -0.000259 df S 29.856273 19.180562 19.863459 -0.000130 -0.000107 0.000252 df Au 15.938509 11.235134 16.294291 -0.000389 -0.002052 -0.000415 df S 13.421317 9.007192 19.367532 -0.000087 -0.001578 0.000456 df S 12.603697 8.209673 9.245127 -0.000508 0.000458 0.000224 df S 12.852265 29.801984 9.357684 0.000250 -0.000276 0.000598 df Au 20.600646 16.357564 17.849656 -0.000289 -0.000112 0.000312 df S 21.099604 13.778397 21.604760 -0.000901 0.000241 -0.000208 df Au 18.075344 15.949855 8.885829 0.000355 0.000683 -0.000770 df S 18.076065 13.447713 5.030285 0.000891 0.000552 0.000731 df Au 13.668569 25.268837 16.319274 -0.001888 0.002926 0.000346 df Au 10.994955 17.712545 10.169008 -0.002546 -0.000238 0.000252 df S 8.952137 15.818914 6.577029 0.000325 -0.000274 -0.000288 df S 12.999217 28.140176 19.775891 -0.000051 -0.000453 -0.000092 df Au 10.294876 11.982627 18.314249 -0.000685 0.001152 0.000283 df Au 10.819230 12.040467 7.932779 0.000157 -0.000082 0.000061 df Au 17.082722 29.532262 18.744283 0.000013 -0.000144 0.000166 df Au 17.059600 29.407144 8.024710 -0.000053 0.000539 -0.000366 df Au 28.963377 14.991947 18.727893 -0.000093 -0.000065 -0.000046 df Au 29.031245 15.356647 8.247104 0.000093 -0.000093 0.000134 df Au 19.841039 9.889662 7.033113 -0.001251 -0.001288 -0.001013 df S 21.803546 6.306253 8.799681 0.000496 0.000947 0.000905 df Au 20.844629 6.566916 13.120486 -0.000028 -0.000170 0.000041 df Au 20.626937 9.968426 19.341736 0.001234 -0.000129 -0.000089 df S 20.097434 5.962266 17.448012 -0.000451 0.000209 -0.000341 df Au 26.407442 24.094172 7.181846 0.000650 -0.000287 -0.000297 df S 28.476900 27.640511 8.900081 -0.000508 0.000123 0.000209 df Au 28.634044 26.755502 13.245603 0.000075 -0.000070 -0.000108 df Au 25.639397 24.998400 19.460002 -0.000602 0.001944 0.000516 df S 29.405297 26.517376 17.610074 0.000331 -0.000853 -0.000235 df Au 10.768539 22.713128 6.945967 -0.000332 0.001579 -0.000963 df S 6.636479 22.761545 8.613379 0.000279 -0.000722 0.000440 df Au 7.260588 23.387087 12.963508 -0.000170 -0.000139 0.000035 df Au 10.122417 21.717981 19.239741 -0.001057 -0.000865 0.000048 df S 6.981698 24.233791 17.313309 0.000579 0.000531 -0.000068 df Au 18.902836 18.885598 13.373637 -0.000016 -0.000155 0.001108 df C 5.618181 15.599150 7.546345 -0.000196 0.000005 0.000063 df C 13.544321 6.653039 6.284241 -0.000104 0.000367 0.000062 df C 6.125347 16.073629 20.435297 0.000611 -0.000416 -0.000611 df C 12.557467 6.115972 17.646109 0.000209 0.000695 0.000263 df C 3.932997 22.797894 18.150327 0.000287 -0.000235 0.000129 df C 5.169762 25.734957 7.585507 -0.000023 -0.000111 0.000283 df C 14.604398 19.636874 3.134308 -0.000097 -0.000025 -0.000091 df C 14.946422 21.747190 23.254690 0.000011 -0.000332 0.000135 df C 10.827785 30.505418 18.437541 -0.000128 0.000097 0.000018 df C 22.726033 31.163019 20.839876 -0.000195 0.000337 0.000117 df C 22.809997 32.026037 7.605074 -0.000001 -0.000120 0.000018 df C 11.015348 29.827645 6.405875 0.000132 -0.000188 -0.000302 df C 21.912085 22.340103 3.248169 -0.000558 -0.000301 -0.000346 df C 31.798710 27.458570 7.912066 0.000114 -0.000031 -0.000015 df C 29.639605 29.863803 18.503775 0.000099 -0.000137 0.000046 df C 23.217737 20.688059 23.336647 0.000607 -0.000308 -0.000155 df C 32.930305 19.903550 18.402393 -0.000111 0.000030 0.000143 df C 27.471079 9.330908 20.825253 0.000010 0.000156 0.000078 df C 28.423103 9.099253 7.547452 0.000176 0.000037 -0.000012 df C 32.556855 20.351097 6.867809 0.000160 0.000054 0.000144 df C 20.716777 14.713247 3.171145 -0.000226 -0.000191 -0.000028 df C 19.989656 3.543972 7.740396 0.000084 -0.000088 0.000035 df C 22.839982 4.077496 18.433965 -0.000248 0.000351 0.000046 df C 18.081457 14.136702 23.279358 0.000372 -0.000148 -0.000040 df H 4.687115 14.200033 6.331452 -0.000026 -0.000031 -0.000010 df H 4.778612 17.473853 7.265787 0.000015 -0.000021 0.000014 df H 5.451385 15.044084 9.533662 0.000008 0.000044 0.000030 df H 11.843385 6.341072 5.139949 -0.000065 -0.000012 -0.000053 df H 14.387247 4.825828 6.781214 0.000042 -0.000077 0.000033 df H 14.917707 7.796144 5.237530 0.000052 -0.000104 0.000031 df H 7.737654 16.719497 21.559637 -0.000094 0.000031 -0.000008 df H 5.150069 14.524049 21.410125 -0.000027 0.000039 0.000014 df H 4.809046 17.646673 20.141806 -0.000182 0.000036 0.000026 df H 14.208517 4.862039 17.696981 -0.000051 -0.000074 0.000019 df H 12.046604 6.524262 15.681539 -0.000055 -0.000015 0.000049 df H 10.959508 5.232560 18.630880 -0.000034 -0.000043 -0.000032 df H 3.730443 22.880132 20.212491 -0.000112 0.000084 0.000024 df H 3.824435 20.842512 17.485247 -0.000073 0.000103 -0.000102 df H 2.442011 23.926790 17.253954 -0.000034 0.000115 0.000017 df H 3.245759 25.782229 8.356950 -0.000005 -0.000060 -0.000069 df H 5.102470 25.735672 5.513705 -0.000069 0.000002 -0.000105 df H 6.243978 27.363276 8.267583 -0.000013 0.000042 -0.000045 df H 13.993707 18.010575 4.257573 -0.000001 0.000040 0.000064 df H 16.498841 19.284854 2.370548 0.000013 0.000038 -0.000093 df H 13.275428 19.972817 1.579113 0.000024 0.000011 0.000046 df H 15.579067 23.288424 22.028498 0.000010 0.000169 -0.000045 df H 16.597934 20.811425 24.089052 0.000030 0.000000 0.000005 df H 13.720481 22.488901 24.752961 -0.000009 0.000118 -0.000054 df H 10.860838 32.171847 19.671297 0.000002 -0.000054 -0.000016 df H 8.938950 29.652282 18.428589 0.000010 -0.000017 -0.000019 df H 11.374966 31.025799 16.509856 0.000070 0.000031 0.000063 df H 21.799724 32.664699 21.928848 0.000039 -0.000002 -0.000006 df H 24.710855 31.660478 20.513206 0.000011 -0.000144 -0.000017 df H 22.620778 29.365526 21.859761 0.000164 -0.000125 -0.000116 df H 22.318138 32.577586 9.538390 0.000048 -0.000032 0.000015 df H 22.188917 33.481349 6.264860 0.000023 0.000010 -0.000041 df H 24.856363 31.730656 7.457360 -0.000038 0.000004 0.000017 df H 9.030740 30.149732 6.913271 -0.000039 0.000152 -0.000015 df H 11.201193 28.031750 5.389928 -0.000124 -0.000152 0.000185 df H 11.683488 31.399978 5.231276 -0.000054 0.000144 0.000013 df H 20.693179 20.878263 2.429365 0.000193 0.000015 0.000095 df H 22.878621 23.376406 1.735019 -0.000000 0.000203 0.000114 df H 20.773892 23.644755 4.380203 0.000161 0.000161 0.000052 df H 31.856700 27.519533 5.841269 -0.000050 0.000032 0.000004 df H 32.679657 25.721963 8.601904 -0.000041 0.000044 0.000002 df H 32.776167 29.109261 8.697517 0.000027 0.000009 -0.000017 df H 28.008456 30.934645 17.815219 0.000004 0.000066 -0.000017 df H 31.378756 30.617896 17.662179 -0.000052 -0.000056 -0.000052 df H 29.754993 29.968384 20.571288 0.000043 0.000017 -0.000010 df H 21.574401 19.749516 24.185255 -0.000026 -0.000018 0.000175 df H 24.495034 21.350210 24.827858 -0.000273 0.000028 0.000086 df H 24.198492 19.363762 22.086884 -0.000124 0.000136 -0.000009 df H 33.182603 21.959033 18.508392 0.000035 -0.000017 -0.000007 df H 32.985498 19.291536 16.425301 -0.000003 0.000003 -0.000069 df H 34.405534 18.941766 19.497068 0.000007 -0.000091 -0.000087 df H 26.868110 7.374184 20.508353 0.000017 0.000025 -0.000034 df H 25.987928 10.361853 21.834081 -0.000017 -0.000046 -0.000004 df H 29.230643 9.346856 21.922057 -0.000025 -0.000084 -0.000090 df H 29.034112 9.128972 9.524345 -0.000090 -0.000068 0.000048 df H 30.067884 9.001846 6.287991 0.000037 0.000003 0.000002 df H 27.167774 7.481541 7.226718 -0.000014 -0.000053 0.000031 df H 33.722750 21.957155 7.463309 -0.000122 -0.000012 0.000051 df H 30.962275 21.018248 5.726569 -0.000027 -0.000094 -0.000021 df H 33.719905 19.026256 5.776645 0.000023 0.000047 0.000092 df H 22.380007 15.072250 4.347154 0.000125 0.000170 0.000140 df H 20.070886 16.487128 2.314953 -0.000064 -0.000020 -0.000168 df H 21.178504 13.348075 1.681184 0.000036 -0.000013 0.000061 df H 18.025689 3.657620 8.373589 -0.000035 -0.000009 -0.000075 df H 20.890776 1.857048 8.541726 0.000052 -0.000014 0.000027 df H 20.072681 3.477084 5.670404 -0.000010 0.000050 -0.000022 df H 24.608831 4.949114 17.807662 0.000015 -0.000049 -0.000001 df H 22.648053 2.193619 17.586526 0.000141 -0.000107 -0.000081 df H 22.796795 3.925519 20.501678 -0.000022 -0.000100 0.000053 df H 18.053007 16.035536 24.110005 -0.000028 0.000051 -0.000028 df H 18.005244 12.708957 24.781295 -0.000017 0.000019 -0.000034 df H 16.469015 13.916604 22.001150 -0.000089 0.000008 0.000009 df binding energy -20.8387802Ha -567.05230eV -13076.793kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8133816Ha Electrostatic = -0.2832948Ha Exchange-correlation = 7.3452140Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932401Ha ===================== Total DFT-D energy = -18979.0211903Ha Total Energy Binding E Time Iter Ef -18979.021190Ha -20.8387802Ha 39.1m 15 Df binding energy extrapolated to T=0K -20.8387802 Ha -567.05230 eV Evaluating last optimization step: Predicted energy change = -0.435E-04 Ha Actual energy change = -0.688E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323415 9.843729 9.395155 2 S 6.965872 10.240908 11.369647 3 Au 8.941894 11.197308 4.706579 4 S 7.824820 11.918435 2.675167 5 Au 9.515397 12.869175 7.080596 6 Au 11.644716 14.275642 8.304857 7 Au 7.019550 13.523938 5.829206 8 Au 7.751222 8.153507 7.029363 9 Au 5.455499 9.305025 8.196968 10 Au 8.468616 5.677595 5.801160 11 Au 12.330494 11.893422 7.139168 12 Au 14.253922 10.707951 8.756385 13 Au 11.571249 13.961705 5.480515 14 Au 14.558754 10.837547 5.957837 15 Au 7.198400 11.086674 7.038265 16 S 3.764691 7.885324 9.165585 17 S 16.653042 9.913569 5.155331 18 Au 12.732733 8.985934 7.132216 19 Au 10.639319 11.474805 9.442808 20 S 11.665108 12.413024 11.431312 21 Au 11.652224 10.354948 4.757847 22 S 12.862748 10.968066 2.740318 23 Au 12.852203 6.420335 8.302211 24 S 11.259407 15.363309 3.557532 25 S 11.193480 16.388659 9.391321 26 Au 10.467042 7.033369 7.098241 27 S 14.891690 5.691769 9.380122 28 Au 12.676815 6.703682 5.475735 29 S 14.089147 6.330639 3.566018 30 S 15.799260 10.149916 10.511290 31 Au 8.434296 5.945377 8.622567 32 S 7.102255 4.766401 10.248856 33 S 6.669589 4.344372 4.892310 34 S 6.801126 15.770531 4.951873 35 Au 10.901393 8.656050 9.445631 36 S 11.165429 7.291214 11.432747 37 Au 9.565060 8.440300 4.702178 38 S 9.565442 7.116223 2.661912 39 Au 7.233095 13.371693 8.635788 40 Au 5.818280 9.373075 5.381207 41 S 4.737267 8.371009 3.480414 42 S 6.878889 14.891140 10.464951 43 Au 5.447814 6.340933 9.691483 44 Au 5.725290 6.371541 4.197846 45 Au 9.039787 15.627800 9.919047 46 Au 9.027552 15.561590 4.246493 47 Au 15.326759 7.933396 9.910374 48 Au 15.362673 8.126388 4.364179 49 Au 10.499426 5.233383 3.721763 50 S 11.537940 3.337125 4.656591 51 Au 11.030503 3.475062 6.943062 52 Au 10.915305 5.275064 10.235206 53 S 10.635104 3.155095 9.233091 54 Au 13.974216 12.750087 3.800469 55 S 15.069326 14.626728 4.709720 56 Au 15.152484 14.158402 7.009271 57 Au 13.567785 13.228583 10.297790 58 S 15.560613 14.032391 9.318850 59 Au 5.698465 12.019270 3.675647 60 S 3.511873 12.044891 4.558004 61 Au 3.842138 12.375914 6.859993 62 Au 5.356553 11.492660 10.181233 63 S 3.694556 12.823970 9.161808 64 Au 10.002950 9.993828 7.077024 65 C 2.973013 8.254715 3.993354 66 C 7.167346 3.520637 3.325477 67 C 3.241394 8.505798 10.813893 68 C 6.645126 3.236433 9.337919 69 C 2.081252 12.064126 9.604739 70 C 2.735720 13.618353 4.014077 71 C 7.728315 10.391386 1.658604 72 C 7.909306 11.508117 12.305852 73 C 5.729817 16.142772 9.756727 74 C 12.026099 16.490760 11.027987 75 C 12.070530 16.947449 4.024432 76 C 5.829071 15.784110 3.389843 77 C 11.595376 11.821873 1.718857 78 C 16.827153 14.530449 4.186885 79 C 15.684603 15.803244 9.791776 80 C 12.286297 10.947649 12.349222 81 C 17.425967 10.532505 9.738127 82 C 14.537069 4.937704 11.020249 83 C 15.040859 4.815117 3.993939 84 C 17.228346 10.769337 3.634288 85 C 10.962846 7.785915 1.678098 86 C 10.578071 1.875389 4.096041 87 C 12.086398 2.157718 9.754834 88 C 9.568295 7.480821 12.318906 89 H 2.480314 7.514334 3.350460 90 H 2.528733 9.246765 3.844889 91 H 2.884749 7.960986 5.044996 92 H 6.267249 3.355551 2.719944 93 H 7.613403 2.553718 3.588464 94 H 7.894111 4.125542 2.771582 95 H 4.094590 8.847577 11.408869 96 H 2.725299 7.685796 11.329750 97 H 2.544838 9.338217 10.658585 98 H 7.518824 2.572880 9.364839 99 H 6.374788 3.452491 8.298313 100 H 5.799522 2.768952 9.859037 101 H 1.974065 12.107644 10.695989 102 H 2.023804 11.029382 9.252794 103 H 1.292256 12.661512 9.130399 104 H 1.717582 13.643368 4.422308 105 H 2.700111 13.618731 2.917727 106 H 3.304171 14.480022 4.375017 107 H 7.405151 9.530786 2.253011 108 H 8.730811 10.205105 1.254440 109 H 7.025054 10.569160 0.835631 110 H 8.244087 12.323703 11.656979 111 H 8.783248 11.012932 12.747377 112 H 7.260566 11.900614 13.098703 113 H 5.747308 17.024608 10.409602 114 H 4.730289 15.691312 9.751989 115 H 6.019373 16.418146 8.736640 116 H 11.535917 17.285415 11.604247 117 H 13.076421 16.754004 10.855121 118 H 11.970400 15.539567 11.567687 119 H 11.810250 17.239316 5.047499 120 H 11.741869 17.717567 3.315221 121 H 13.153421 16.791140 3.946265 122 H 4.778862 15.954551 3.658346 123 H 5.927416 14.833763 2.852227 124 H 6.182635 16.616153 2.768272 125 H 10.950359 11.048301 1.285564 126 H 12.106845 12.370261 0.918133 127 H 10.993070 12.512266 2.317904 128 H 16.857840 14.562710 3.091066 129 H 17.293330 13.611477 4.551931 130 H 17.344401 15.403958 4.602528 131 H 14.821437 16.369909 9.427408 132 H 16.604923 16.202293 9.346422 133 H 15.745664 15.858586 10.885857 134 H 11.416682 10.450994 12.798286 135 H 12.962214 11.298044 13.138337 136 H 12.805290 10.246862 11.687875 137 H 17.559477 11.620220 9.794219 138 H 17.455174 10.208641 8.691895 139 H 18.206625 10.023551 10.317404 140 H 14.217991 3.902250 10.852553 141 H 13.752219 5.483257 11.554098 142 H 15.468190 4.946143 11.600653 143 H 15.364191 4.830844 5.040066 144 H 15.911239 4.763572 3.327461 145 H 14.376567 3.959061 3.824215 146 H 17.845311 11.619226 3.949413 147 H 16.384531 11.122378 3.030370 148 H 17.843805 10.068261 3.056869 149 H 11.842989 7.975891 2.300415 150 H 10.621055 8.724612 1.225020 151 H 11.207182 7.063497 0.889644 152 H 9.538784 1.935529 4.431113 153 H 11.054923 0.982708 4.520087 154 H 10.622005 1.839994 3.000648 155 H 13.022432 2.618958 9.423409 156 H 11.984834 1.160813 9.306389 157 H 12.063544 2.077295 10.849021 158 H 9.553240 8.485640 12.758465 159 H 9.527965 6.725291 13.113697 160 H 8.715027 7.364349 11.642507 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.449E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.188211 Norm of Displacement of Cartesian Coordinates: 0.193713 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 88 -18979.0211903 -0.0000688 0.000603 0.039656 Step 88 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.688464E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.603203E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.396557E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627726Ha -20.4453155Ha 1.46E-02 39.1m 1 Ef -18978.620993Ha -20.4385827Ha 1.14E-02 39.1m 2 Ef -18978.628785Ha -20.4463753Ha 2.49E-03 39.1m 3 Ef -18978.628095Ha -20.4456854Ha 1.22E-03 39.2m 4 Ef -18978.627988Ha -20.4455780Ha 8.31E-04 39.2m 5 Ef -18978.627949Ha -20.4455391Ha 5.64E-04 39.2m 6 Ef -18978.627947Ha -20.4455369Ha 9.10E-05 39.2m 7 Ef -18978.627967Ha -20.4455573Ha 3.82E-05 39.2m 8 Ef -18978.627972Ha -20.4455617Ha 1.91E-05 39.3m 9 Ef -18978.627973Ha -20.4455632Ha 1.08E-05 39.3m 10 Ef -18978.627974Ha -20.4455640Ha 6.40E-06 39.3m 11 Ef -18978.627975Ha -20.4455648Ha 2.59E-06 39.3m 12 Ef -18978.627975Ha -20.4455652Ha 1.19E-06 39.3m 13 Ef -18978.627975Ha -20.4455654Ha 7.04E-07 39.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17086Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11442Ha -3.114eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.732552 18.607243 17.750444 0.000206 0.000176 0.000327 df S 13.168124 19.362294 21.481935 0.000546 0.000369 -0.000398 df Au 16.899109 21.159859 8.895691 0.000227 -0.000514 -0.000206 df S 14.791072 22.525363 5.052842 0.000080 -0.000865 0.000512 df Au 17.981397 24.316963 13.378929 0.000160 0.000153 0.000250 df Au 22.001050 26.973796 15.696262 -0.000524 -0.002751 0.000213 df Au 13.268041 25.559750 11.013349 0.000503 -0.003123 -0.000655 df Au 14.651949 15.411578 13.279422 -0.000623 -0.000015 0.000029 df Au 10.311685 17.586468 15.492259 0.002069 0.000049 0.000812 df Au 15.996718 10.727490 10.960019 0.001599 0.001410 -0.000840 df Au 23.304036 22.472672 13.489886 -0.000873 -0.000800 0.000182 df Au 26.935392 20.230006 16.546572 0.003366 0.000574 -0.000016 df Au 21.866654 26.377518 10.356377 0.001170 0.002697 -0.000179 df Au 27.515266 20.472765 11.260184 -0.002711 0.000286 -0.000455 df Au 13.595879 20.957842 13.300763 0.000589 0.000584 -0.001064 df S 7.125782 14.903924 17.332640 0.000710 0.000183 -0.000555 df S 31.473764 18.728552 9.746196 -0.000090 -0.000336 -0.000176 df Au 24.061123 16.978981 13.477275 0.000427 -0.000252 -0.000526 df Au 20.108278 21.684723 17.843491 -0.000099 -0.000302 0.000246 df S 22.044483 23.457321 21.603454 0.000178 -0.000849 -0.000449 df Au 22.019308 19.567782 8.991843 -0.000244 0.000146 -0.000449 df S 24.305187 20.729032 5.179077 -0.000051 -0.000054 0.000568 df Au 24.288349 12.131932 15.691912 -0.001956 0.002009 0.000228 df S 21.276546 29.020007 6.716669 0.000118 -0.000135 -0.000071 df S 21.141016 30.964240 17.749715 0.000141 0.000114 -0.000011 df Au 19.780018 13.285835 13.412585 -0.000586 0.000938 0.000589 df S 28.141079 10.755903 17.732660 0.000366 0.000029 -0.000078 df Au 23.961292 12.665882 10.351694 0.002002 -0.002114 0.000021 df S 26.632074 11.952949 6.744952 -0.000085 0.000030 -0.000199 df S 29.865811 19.182439 19.856722 -0.000130 -0.000098 0.000272 df Au 15.933515 11.235346 16.288762 -0.000420 -0.001959 -0.000665 df S 13.427418 9.003367 19.373641 -0.000182 -0.001342 0.000890 df S 12.598177 8.210187 9.238815 -0.000518 0.000608 0.000380 df S 12.856575 29.809806 9.368016 0.000137 -0.000254 0.000708 df Au 20.597527 16.353609 17.847917 -0.000362 -0.000160 0.000309 df S 21.087671 13.771899 21.603193 -0.000635 0.000182 -0.000260 df Au 18.078663 15.946241 8.885358 0.000447 0.000549 -0.000767 df S 18.075125 13.445255 5.028706 0.000912 0.000556 0.000548 df Au 13.673545 25.275752 16.320437 -0.001804 0.003030 0.000487 df Au 10.995977 17.712508 10.172155 -0.002385 -0.000262 0.000448 df S 8.946757 15.821967 6.580520 0.000255 -0.000355 -0.000291 df S 12.984207 28.141046 19.778228 -0.000135 -0.000535 -0.000110 df Au 10.310529 11.986899 18.317335 -0.000498 0.001161 0.000138 df Au 10.811641 12.041224 7.930208 0.000107 -0.000080 0.000017 df Au 17.069959 29.530715 18.747144 0.000086 -0.000150 0.000177 df Au 17.061977 29.405226 8.027409 -0.000020 0.000538 -0.000381 df Au 28.968825 14.992247 18.729501 -0.000092 -0.000080 0.000018 df Au 29.033771 15.352476 8.248862 0.000033 0.000072 -0.000006 df Au 19.838658 9.888411 7.034577 -0.001220 -0.001224 -0.000995 df S 21.798625 6.300760 8.795149 0.000359 0.000805 0.000830 df Au 20.851041 6.554157 13.118612 -0.000031 -0.000178 -0.000024 df Au 20.622501 9.962036 19.338182 0.001122 0.000014 -0.000021 df S 20.108437 5.950935 17.447109 -0.000664 0.000258 -0.000426 df Au 26.408890 24.092007 7.187930 0.000548 -0.000297 -0.000239 df S 28.484612 27.635936 8.904495 -0.000456 0.000112 0.000247 df Au 28.635001 26.759726 13.251911 -0.000005 -0.000006 -0.000047 df Au 25.638507 24.997632 19.459738 -0.000626 0.002004 0.000406 df S 29.403135 26.525120 17.616569 0.000360 -0.000736 -0.000127 df Au 10.774087 22.715765 6.944382 -0.000330 0.001502 -0.000927 df S 6.641867 22.770170 8.609231 0.000301 -0.000646 0.000530 df Au 7.261645 23.391697 12.959370 -0.000113 -0.000067 -0.000087 df Au 10.123688 21.723583 19.236398 -0.001048 -0.000857 0.000090 df S 6.974054 24.228999 17.310224 0.000559 0.000474 -0.000129 df Au 18.903250 18.885132 13.373072 -0.000070 -0.000154 0.001137 df C 5.613330 15.604073 7.551340 -0.000221 -0.000047 0.000033 df C 13.539802 6.657718 6.274497 -0.000132 0.000207 -0.000149 df C 6.147523 16.077215 20.454154 0.000427 -0.000142 -0.000228 df C 12.558006 6.115381 17.645359 0.000153 0.000461 0.000138 df C 3.931893 22.777272 18.145935 0.000123 -0.000281 0.000158 df C 5.183727 25.747196 7.580824 0.000035 -0.000137 0.000168 df C 14.610421 19.638072 3.136606 0.000001 0.000177 0.000222 df C 14.950818 21.759682 23.248939 0.000206 -0.000215 0.000271 df C 10.812776 30.502958 18.434280 -0.000157 0.000022 0.000063 df C 22.710133 31.161787 20.844744 -0.000316 0.000455 0.000231 df C 22.815507 32.014580 7.586241 0.000007 0.000010 -0.000017 df C 11.017511 29.846612 6.417691 0.000175 -0.000182 -0.000368 df C 21.912750 22.348040 3.248654 -0.000765 -0.000303 -0.000349 df C 31.808079 27.451715 7.920511 0.000280 -0.000035 -0.000100 df C 29.619213 29.871593 18.508989 -0.000061 -0.000412 -0.000021 df C 23.213262 20.685440 23.334477 0.000485 -0.000093 -0.000427 df C 32.935019 19.902181 18.383073 -0.000112 0.000005 0.000032 df C 27.464950 9.338648 20.835046 -0.000061 0.000216 0.000144 df C 28.431386 9.091919 7.558875 0.000134 0.000082 -0.000032 df C 32.556883 20.344458 6.869053 0.000053 0.000090 0.000140 df C 20.719161 14.709717 3.175978 -0.000321 -0.000342 0.000173 df C 19.977662 3.544822 7.734972 0.000245 0.000018 0.000164 df C 22.856988 4.071219 18.435743 0.000285 -0.000038 0.000330 df C 18.061903 14.130857 23.267333 0.000032 -0.000066 0.000080 df H 4.681551 14.204683 6.337550 0.000012 -0.000016 0.000014 df H 4.774553 17.479091 7.270095 0.000021 0.000003 0.000007 df H 5.447256 15.049975 9.538931 0.000017 0.000045 0.000013 df H 11.839068 6.348183 5.129842 0.000001 -0.000023 0.000021 df H 14.382043 4.829474 6.768147 0.000010 -0.000043 -0.000005 df H 14.914036 7.803159 5.231446 0.000086 -0.000066 0.000066 df H 7.763361 16.736152 21.565900 -0.000065 0.000054 0.000003 df H 5.189725 14.522564 21.438395 -0.000022 -0.000005 0.000024 df H 4.818932 17.640695 20.165292 -0.000178 -0.000009 0.000046 df H 14.208604 4.860737 17.690171 -0.000029 -0.000050 -0.000012 df H 12.044390 6.529839 15.682799 -0.000078 -0.000027 0.000028 df H 10.960502 5.231260 18.630055 -0.000048 -0.000010 -0.000061 df H 3.731652 22.858294 20.208268 -0.000043 0.000116 -0.000005 df H 3.833785 20.821401 17.480429 -0.000061 0.000097 -0.000118 df H 2.434612 23.899230 17.251655 -0.000029 0.000118 0.000069 df H 3.258214 25.797933 8.348558 -0.000007 -0.000056 -0.000015 df H 5.121225 25.751264 5.509026 -0.000046 0.000022 -0.000071 df H 6.259762 27.372055 8.267801 -0.000038 -0.000005 -0.000030 df H 13.998440 18.012082 4.259812 -0.000021 -0.000014 0.000016 df H 16.505064 19.284538 2.373964 -0.000010 0.000028 -0.000131 df H 13.283020 19.971464 1.579221 0.000002 0.000006 -0.000005 df H 15.582269 23.298881 22.020114 -0.000060 0.000097 -0.000008 df H 16.602393 20.825094 24.083798 -0.000018 0.000009 -0.000067 df H 13.723568 22.503083 24.745150 -0.000042 0.000116 -0.000106 df H 10.843658 32.171492 19.665447 0.000013 -0.000016 0.000000 df H 8.924629 29.648498 18.424731 0.000038 -0.000014 -0.000032 df H 11.361040 31.020946 16.506111 0.000060 0.000043 0.000014 df H 21.781143 32.664496 21.929521 0.000027 -0.000046 -0.000079 df H 24.695480 31.659235 20.520450 0.000071 -0.000188 -0.000012 df H 22.605231 29.365594 21.866921 0.000234 -0.000127 -0.000116 df H 22.327968 32.573047 9.518609 0.000035 -0.000020 0.000020 df H 22.193614 33.466222 6.242555 0.000001 -0.000016 -0.000009 df H 24.861046 31.714948 7.435626 -0.000028 -0.000034 0.000019 df H 9.034453 30.173960 6.927722 -0.000015 0.000171 0.000006 df H 11.196545 28.053053 5.396695 -0.000143 -0.000094 0.000156 df H 11.688912 31.419550 5.246198 -0.000086 0.000075 0.000071 df H 20.694262 20.889652 2.422978 0.000176 0.000030 0.000034 df H 22.883163 23.387766 1.740287 0.000006 0.000233 0.000148 df H 20.774695 23.652091 4.381132 0.000235 0.000201 -0.000027 df H 31.869052 27.511630 5.849752 -0.000040 0.000043 -0.000016 df H 32.687953 25.715850 8.613538 -0.000041 0.000047 0.000009 df H 32.782870 29.103293 8.707153 -0.000044 0.000005 0.000011 df H 27.980796 30.932663 17.822924 0.000018 0.000069 -0.000024 df H 31.352031 30.638235 17.665073 -0.000019 0.000017 -0.000062 df H 29.737820 29.977562 20.576388 0.000086 0.000015 0.000013 df H 21.567989 19.751283 24.184582 -0.000049 0.000001 0.000193 df H 24.493508 21.342387 24.825892 -0.000231 0.000008 0.000178 df H 24.189104 19.357250 22.084529 -0.000100 0.000038 0.000005 df H 33.190360 21.957268 18.489518 0.000054 -0.000025 0.000023 df H 32.982179 19.291251 16.405514 0.000010 0.000016 -0.000043 df H 34.413770 18.938603 19.471483 0.000022 -0.000089 -0.000081 df H 26.855045 7.383406 20.522174 0.000035 -0.000017 -0.000010 df H 25.984783 10.377439 21.840050 -0.000039 -0.000055 -0.000049 df H 29.224383 9.350249 21.932447 0.000037 -0.000128 -0.000068 df H 29.040931 9.123648 9.536172 -0.000091 -0.000074 0.000037 df H 30.077138 8.994101 6.300796 0.000011 0.000009 0.000006 df H 27.177468 7.473123 7.238247 -0.000001 -0.000044 0.000014 df H 33.716712 21.956425 7.460538 -0.000122 0.000024 0.000020 df H 30.961022 21.002770 5.724700 -0.000005 -0.000118 -0.000044 df H 33.725649 19.021089 5.781950 0.000065 0.000030 0.000074 df H 22.381358 15.063776 4.354255 0.000019 0.000180 0.000070 df H 20.078209 16.487439 2.324080 -0.000028 -0.000004 -0.000120 df H 21.181033 13.348313 1.682478 0.000062 0.000005 0.000047 df H 18.015509 3.661454 8.373136 -0.000033 0.000009 -0.000106 df H 20.876867 1.853857 8.529572 0.000024 0.000008 -0.000015 df H 20.054378 3.481867 5.664557 -0.000049 0.000029 -0.000042 df H 24.622903 4.942135 17.800634 -0.000041 -0.000037 -0.000072 df H 22.661367 2.184928 17.595291 0.000052 -0.000024 -0.000109 df H 22.816332 3.928856 20.503745 -0.000107 -0.000057 -0.000031 df H 18.029231 16.031351 24.093705 -0.000013 0.000036 -0.000066 df H 17.982283 12.705183 24.770987 0.000005 0.000006 -0.000040 df H 16.455666 13.906385 21.982534 -0.000013 -0.000016 -0.000002 df binding energy -20.8388551Ha -567.05434eV -13076.840kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8325497Ha Electrostatic = -0.2638046Ha Exchange-correlation = 7.3448665Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3932896Ha ===================== Total DFT-D energy = -18979.0212651Ha Total Energy Binding E Time Iter Ef -18979.021265Ha -20.8388551Ha 39.5m 15 Df binding energy extrapolated to T=0K -20.8388551 Ha -567.05434 eV Evaluating last optimization step: Predicted energy change = -0.449E-04 Ha Actual energy change = -0.749E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.325308 9.846529 9.393130 2 S 6.968271 10.246085 11.367750 3 Au 8.942623 11.197315 4.707397 4 S 7.827098 11.919909 2.673849 5 Au 9.515345 12.867983 7.079824 6 Au 11.642454 14.273918 8.306104 7 Au 7.021145 13.525637 5.828013 8 Au 7.753477 8.155456 7.027168 9 Au 5.456708 9.306358 8.198150 10 Au 8.465099 5.676743 5.799792 11 Au 12.331965 11.892026 7.138540 12 Au 14.253596 10.705258 8.756069 13 Au 11.571335 13.958381 5.480359 14 Au 14.560452 10.833720 5.958633 15 Au 7.194629 11.090412 7.038460 16 S 3.770801 7.886817 9.172038 17 S 16.655199 9.910723 5.157465 18 Au 12.732598 8.984890 7.131867 19 Au 10.640842 11.475061 9.442369 20 S 11.665438 12.413080 11.432055 21 Au 11.652116 10.354824 4.758279 22 S 12.861751 10.969332 2.740650 23 Au 12.852841 6.419942 8.303802 24 S 11.259063 15.356727 3.554308 25 S 11.187344 16.385570 9.392745 26 Au 10.467135 7.030561 7.097634 27 S 14.891618 5.691779 9.383719 28 Au 12.679770 6.702496 5.477881 29 S 14.093087 6.325228 3.569275 30 S 15.804306 10.150909 10.507725 31 Au 8.431653 5.945489 8.619642 32 S 7.105483 4.764377 10.252090 33 S 6.666668 4.344644 4.888970 34 S 6.803406 15.774670 4.957340 35 Au 10.899742 8.653957 9.444711 36 S 11.159115 7.287775 11.431917 37 Au 9.566816 8.438387 4.701929 38 S 9.564944 7.114923 2.661076 39 Au 7.235729 13.375352 8.636404 40 Au 5.818820 9.373055 5.382873 41 S 4.734420 8.372625 3.482261 42 S 6.870947 14.891600 10.466187 43 Au 5.456097 6.343194 9.693116 44 Au 5.721274 6.371941 4.196486 45 Au 9.033033 15.626981 9.920562 46 Au 9.028810 15.560575 4.247922 47 Au 15.329642 7.933556 9.911225 48 Au 15.364010 8.124180 4.365110 49 Au 10.498166 5.232722 3.722538 50 S 11.535336 3.334219 4.654192 51 Au 11.033895 3.468311 6.942070 52 Au 10.912957 5.271682 10.233325 53 S 10.640927 3.149099 9.232613 54 Au 13.974983 12.748941 3.803689 55 S 15.073408 14.624308 4.712056 56 Au 15.152990 14.160637 7.012609 57 Au 13.567314 13.228177 10.297650 58 S 15.559469 14.036489 9.322287 59 Au 5.701401 12.020665 3.674809 60 S 3.514725 12.049455 4.555809 61 Au 3.842697 12.378353 6.857803 62 Au 5.357225 11.495625 10.179463 63 S 3.690510 12.821434 9.160176 64 Au 10.003169 9.993581 7.076725 65 C 2.970446 8.257320 3.995997 66 C 7.164955 3.523113 3.320321 67 C 3.253129 8.507696 10.823872 68 C 6.645410 3.236120 9.337522 69 C 2.080668 12.053214 9.602415 70 C 2.743110 13.624829 4.011599 71 C 7.731502 10.392020 1.659820 72 C 7.911632 11.514728 12.302809 73 C 5.721874 16.141470 9.755001 74 C 12.017685 16.490107 11.030563 75 C 12.073447 16.941386 4.014466 76 C 5.830215 15.794147 3.396096 77 C 11.595728 11.826074 1.719113 78 C 16.832111 14.526822 4.191354 79 C 15.673813 15.807366 9.794535 80 C 12.283929 10.946263 12.348074 81 C 17.428461 10.531780 9.727903 82 C 14.533826 4.941800 11.025432 83 C 15.045242 4.811236 3.999985 84 C 17.228361 10.765824 3.634947 85 C 10.964108 7.784047 1.680655 86 C 10.571723 1.875839 4.093171 87 C 12.095397 2.154396 9.755775 88 C 9.557947 7.477727 12.312542 89 H 2.477370 7.516794 3.353687 90 H 2.526584 9.249537 3.847168 91 H 2.882564 7.964104 5.047785 92 H 6.264965 3.359314 2.714596 93 H 7.610649 2.555647 3.581549 94 H 7.892168 4.129254 2.768362 95 H 4.108194 8.856390 11.412183 96 H 2.746284 7.685010 11.344710 97 H 2.550069 9.335054 10.671013 98 H 7.518870 2.572191 9.361236 99 H 6.373617 3.455442 8.298980 100 H 5.800048 2.768264 9.858601 101 H 1.974705 12.096088 10.693755 102 H 2.028752 11.018211 9.250245 103 H 1.288341 12.646928 9.129182 104 H 1.724173 13.651678 4.417866 105 H 2.710036 13.626982 2.915251 106 H 3.312523 14.484667 4.375132 107 H 7.407655 9.531583 2.254195 108 H 8.734104 10.204938 1.256248 109 H 7.029072 10.568444 0.835688 110 H 8.245782 12.329237 11.652542 111 H 8.785608 11.020165 12.744597 112 H 7.262200 11.908118 13.094569 113 H 5.738217 17.024420 10.406506 114 H 4.722710 15.689309 9.749948 115 H 6.012003 16.415578 8.734658 116 H 11.526085 17.285307 11.604603 117 H 13.068285 16.753346 10.858955 118 H 11.962173 15.539603 11.571476 119 H 11.815452 17.236914 5.037031 120 H 11.744355 17.709562 3.303418 121 H 13.155899 16.782828 3.934764 122 H 4.780827 15.967372 3.665993 123 H 5.924957 14.845037 2.855808 124 H 6.185506 16.626510 2.776169 125 H 10.950932 11.054328 1.282185 126 H 12.109248 12.376273 0.920920 127 H 10.993495 12.516148 2.318395 128 H 16.864376 14.558527 3.095555 129 H 17.297720 13.608242 4.558088 130 H 17.347948 15.400799 4.607627 131 H 14.806800 16.368861 9.431485 132 H 16.590781 16.213056 9.347954 133 H 15.736576 15.863443 10.888556 134 H 11.413288 10.451929 12.797929 135 H 12.961406 11.293905 13.137296 136 H 12.800323 10.243416 11.686629 137 H 17.563582 11.619286 9.784231 138 H 17.453418 10.208491 8.681424 139 H 18.210983 10.021877 10.303865 140 H 14.211078 3.907130 10.859867 141 H 13.750555 5.491504 11.557257 142 H 15.464877 4.947939 11.606151 143 H 15.367799 4.828027 5.046325 144 H 15.916136 4.759473 3.334238 145 H 14.381697 3.954606 3.830315 146 H 17.842115 11.618839 3.947947 147 H 16.383867 11.114187 3.029381 148 H 17.846845 10.065527 3.059676 149 H 11.843705 7.971407 2.304173 150 H 10.624931 8.724777 1.229850 151 H 11.208520 7.063623 0.890329 152 H 9.533397 1.937558 4.430873 153 H 11.047562 0.981019 4.513655 154 H 10.612320 1.842525 2.997555 155 H 13.029879 2.615265 9.419690 156 H 11.991879 1.156214 9.311027 157 H 12.073883 2.079061 10.850115 158 H 9.540658 8.483425 12.749839 159 H 9.515815 6.723293 13.108242 160 H 8.707963 7.358942 11.632656 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.451E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.185437 Norm of Displacement of Cartesian Coordinates: 0.195252 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 89 -18979.0212651 -0.0000749 0.000620 0.034951 Step 89 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.748848E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.619827E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.349508E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627750Ha -20.4453404Ha 1.46E-02 39.5m 1 Ef -18978.621025Ha -20.4386152Ha 1.14E-02 39.6m 2 Ef -18978.628819Ha -20.4464086Ha 2.49E-03 39.6m 3 Ef -18978.628129Ha -20.4457185Ha 1.22E-03 39.6m 4 Ef -18978.628020Ha -20.4456102Ha 8.31E-04 39.6m 5 Ef -18978.627981Ha -20.4455712Ha 5.64E-04 39.6m 6 Ef -18978.627979Ha -20.4455686Ha 9.10E-05 39.7m 7 Ef -18978.627999Ha -20.4455889Ha 3.82E-05 39.7m 8 Ef -18978.628003Ha -20.4455934Ha 1.91E-05 39.7m 9 Ef -18978.628005Ha -20.4455949Ha 1.08E-05 39.7m 10 Ef -18978.628006Ha -20.4455956Ha 6.38E-06 39.7m 11 Ef -18978.628006Ha -20.4455964Ha 2.59E-06 39.8m 12 Ef -18978.628007Ha -20.4455968Ha 1.20E-06 39.8m 13 Ef -18978.628007Ha -20.4455970Ha 7.11E-07 39.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17086Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11442Ha -3.114eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.735292 18.611027 17.747992 0.000326 0.000177 0.000267 df S 13.171668 19.372699 21.480130 0.000479 0.000304 -0.000421 df Au 16.899880 21.160549 8.898741 0.000324 -0.000457 -0.000079 df S 14.793043 22.527255 5.052127 -0.000076 -0.000795 0.000244 df Au 17.980936 24.314670 13.378989 0.000214 0.000146 0.000170 df Au 21.996384 26.970944 15.699090 -0.000621 -0.002638 0.000257 df Au 13.271490 25.563374 11.013057 0.000564 -0.003198 -0.000654 df Au 14.655884 15.414194 13.276305 -0.000402 0.000031 -0.000110 df Au 10.312439 17.587551 15.495193 0.002002 0.000158 0.000770 df Au 15.991044 10.725313 10.957625 0.001498 0.001300 -0.000776 df Au 23.306350 22.470391 13.490014 -0.000859 -0.000855 0.000059 df Au 26.934384 20.225226 16.546974 0.003258 0.000466 -0.000130 df Au 21.865939 26.372092 10.357485 0.001089 0.002570 -0.000143 df Au 27.517544 20.466239 11.262489 -0.002671 0.000235 -0.000347 df Au 13.588766 20.963818 13.303006 0.000346 0.000699 -0.001034 df S 7.133759 14.905337 17.349303 0.000786 0.000053 -0.000991 df S 31.476599 18.723978 9.749792 -0.000058 -0.000431 0.000131 df Au 24.060529 16.977214 13.477649 0.000495 -0.000149 -0.000585 df Au 20.111091 21.685367 17.844029 -0.000119 -0.000246 0.000231 df S 22.046651 23.457110 21.606232 0.000350 -0.000886 -0.000240 df Au 22.019205 19.567339 8.994238 -0.000201 0.000155 -0.000308 df S 24.303551 20.732095 5.180834 -0.000066 -0.000050 0.000518 df Au 24.288766 12.130884 15.696006 -0.001856 0.001960 0.000245 df S 21.276008 29.007684 6.712033 0.000118 -0.000268 -0.000072 df S 21.131312 30.958771 17.752876 0.000069 0.000038 -0.000082 df Au 19.780052 13.280127 13.411756 -0.000635 0.000941 0.000609 df S 28.139159 10.755543 17.741050 0.000362 0.000046 -0.000191 df Au 23.965660 12.664664 10.355183 0.002061 -0.001978 0.000019 df S 26.637178 11.945203 6.750070 0.000079 -0.000150 -0.000083 df S 29.874731 19.184507 19.850554 -0.000122 -0.000074 0.000230 df Au 15.928191 11.233534 16.282682 -0.000560 -0.001949 -0.000803 df S 13.432624 8.998272 19.374539 -0.000258 -0.000818 0.001125 df S 12.594163 8.210566 9.230285 -0.000488 0.000698 0.000502 df S 12.862218 29.817659 9.377995 0.000070 -0.000248 0.000720 df Au 20.595721 16.349298 17.847400 -0.000394 -0.000204 0.000294 df S 21.077785 13.764169 21.603234 -0.000324 0.000110 -0.000269 df Au 18.080880 15.942092 8.886877 0.000508 0.000362 -0.000722 df S 18.073536 13.441905 5.029172 0.000807 0.000513 0.000421 df Au 13.677518 25.282435 16.322232 -0.001714 0.003092 0.000527 df Au 10.997093 17.712169 10.175476 -0.002252 -0.000318 0.000532 df S 8.942341 15.826651 6.583820 0.000151 -0.000358 -0.000254 df S 12.970360 28.147855 19.777906 -0.000158 -0.000505 -0.000089 df Au 10.322648 11.986965 18.322459 -0.000129 0.000968 0.000112 df Au 10.804072 12.042100 7.925804 0.000002 -0.000048 -0.000019 df Au 17.058704 29.532284 18.748920 0.000192 -0.000149 0.000208 df Au 17.065173 29.403676 8.031127 0.000012 0.000568 -0.000388 df Au 28.973389 14.992403 18.732725 -0.000122 -0.000088 0.000116 df Au 29.033860 15.349896 8.250617 -0.000050 0.000239 -0.000165 df Au 19.836958 9.885237 7.035773 -0.001203 -0.001147 -0.000961 df S 21.795826 6.292042 8.787240 0.000292 0.000604 0.000656 df Au 20.858058 6.541835 13.114055 -0.000031 -0.000160 -0.000087 df Au 20.618643 9.954045 19.336550 0.001027 0.000105 0.000074 df S 20.119160 5.939917 17.444572 -0.000828 0.000233 -0.000385 df Au 26.410282 24.091238 7.194305 0.000491 -0.000288 -0.000189 df S 28.492034 27.633061 8.908526 -0.000358 0.000107 0.000240 df Au 28.636768 26.765110 13.257908 -0.000072 0.000058 0.000016 df Au 25.638657 24.996343 19.459882 -0.000640 0.002087 0.000295 df S 29.401575 26.532518 17.622812 0.000370 -0.000732 -0.000024 df Au 10.777505 22.719180 6.945042 -0.000347 0.001480 -0.000863 df S 6.644416 22.779929 8.605609 0.000293 -0.000620 0.000598 df Au 7.262376 23.396735 12.955869 -0.000022 -0.000015 -0.000174 df Au 10.124611 21.729436 19.234213 -0.001014 -0.000868 0.000179 df S 6.966161 24.224738 17.307785 0.000504 0.000422 -0.000181 df Au 18.903320 18.884248 13.373926 -0.000126 -0.000167 0.001148 df C 5.609566 15.610196 7.554909 -0.000159 -0.000089 -0.000002 df C 13.537247 6.661050 6.263449 -0.000105 -0.000043 -0.000320 df C 6.167034 16.081631 20.477558 0.000016 0.000170 0.000244 df C 12.561237 6.110547 17.640778 0.000032 0.000044 -0.000041 df C 3.931720 22.754854 18.141640 -0.000088 -0.000192 0.000133 df C 5.198317 25.762002 7.575186 0.000069 -0.000111 -0.000038 df C 14.615880 19.635331 3.144096 0.000094 0.000317 0.000452 df C 14.955197 21.774066 23.241960 0.000308 -0.000008 0.000299 df C 10.800577 30.504669 18.422969 -0.000125 -0.000061 0.000086 df C 22.694746 31.158990 20.850773 -0.000298 0.000381 0.000237 df C 22.818454 32.005113 7.567227 0.000014 0.000135 -0.000048 df C 11.023429 29.866545 6.428190 0.000158 -0.000078 -0.000285 df C 21.914690 22.354935 3.249467 -0.000658 -0.000147 -0.000216 df C 31.816171 27.444541 7.927494 0.000328 -0.000018 -0.000159 df C 29.598967 29.879304 18.515531 -0.000204 -0.000530 -0.000105 df C 23.208093 20.682402 23.334760 0.000143 0.000165 -0.000489 df C 32.940021 19.903530 18.367449 -0.000049 -0.000036 -0.000095 df C 27.457585 9.346008 20.846434 -0.000099 0.000182 0.000150 df C 28.437432 9.086510 7.566393 0.000041 0.000095 -0.000033 df C 32.553163 20.337189 6.867656 -0.000095 0.000104 0.000111 df C 20.721330 14.707081 3.182980 -0.000296 -0.000362 0.000307 df C 19.965775 3.543016 7.727578 0.000322 0.000125 0.000217 df C 22.872812 4.064107 18.433806 0.000715 -0.000428 0.000461 df C 18.044871 14.126088 23.257372 -0.000335 0.000047 0.000155 df H 4.677280 14.211671 6.340708 0.000044 0.000004 0.000038 df H 4.771411 17.485671 7.274276 0.000014 0.000026 -0.000005 df H 5.443211 15.055096 9.542163 0.000019 0.000033 -0.000006 df H 11.836600 6.353324 5.118712 0.000066 -0.000013 0.000082 df H 14.379199 4.832322 6.754672 -0.000039 0.000004 -0.000036 df H 14.911299 7.809097 5.222992 0.000089 -0.000005 0.000082 df H 7.787757 16.751185 21.575936 0.000001 0.000080 0.000005 df H 5.224676 14.523652 21.471381 0.000026 -0.000058 0.000049 df H 4.829515 17.637725 20.192184 -0.000103 -0.000060 0.000042 df H 14.213774 4.858417 17.680838 0.000006 -0.000001 -0.000039 df H 12.044963 6.529563 15.679888 -0.000063 -0.000028 -0.000003 df H 10.965840 5.224294 18.626671 -0.000051 0.000028 -0.000068 df H 3.733863 22.834365 20.204181 0.000064 0.000087 -0.000027 df H 3.847168 20.797784 17.477327 -0.000033 0.000067 -0.000094 df H 2.426805 23.866969 17.248479 -0.000011 0.000088 0.000109 df H 3.271116 25.819375 8.338514 -0.000012 -0.000040 0.000049 df H 5.141753 25.767880 5.503498 -0.000007 0.000015 -0.000003 df H 6.278270 27.382114 8.266802 -0.000055 -0.000059 -0.000000 df H 14.003311 18.011066 4.269581 -0.000018 -0.000067 -0.000036 df H 16.511582 19.280168 2.385015 -0.000030 0.000008 -0.000120 df H 13.290459 19.962771 1.583510 -0.000032 -0.000019 -0.000049 df H 15.585899 23.309671 22.008941 -0.000094 -0.000016 0.000027 df H 16.607016 20.840898 24.077520 -0.000057 0.000018 -0.000108 df H 13.728165 22.519869 24.737016 -0.000049 0.000065 -0.000114 df H 10.829438 32.177820 19.648162 0.000012 0.000025 0.000027 df H 8.912630 29.649829 18.414228 0.000051 -0.000007 -0.000038 df H 11.350225 31.016018 16.493310 0.000029 0.000039 -0.000042 df H 21.763368 32.663732 21.930556 0.000005 -0.000079 -0.000112 df H 24.680889 31.656246 20.530629 0.000102 -0.000135 -0.000003 df H 22.586253 29.365212 21.876587 0.000208 -0.000079 -0.000069 df H 22.333846 32.571552 9.497936 0.000003 0.000002 0.000017 df H 22.194743 33.451616 6.218917 -0.000025 -0.000034 0.000030 df H 24.863593 31.703530 7.414485 -0.000008 -0.000055 0.000010 df H 9.040971 30.195965 6.938695 0.000019 0.000140 0.000021 df H 11.199327 28.077017 5.399875 -0.000133 -0.000012 0.000080 df H 11.698668 31.440949 5.261221 -0.000057 -0.000047 0.000082 df H 20.696392 20.899100 2.418075 0.000077 0.000028 -0.000047 df H 22.888370 23.395541 1.743822 0.000010 0.000166 0.000117 df H 20.774139 23.657488 4.380878 0.000192 0.000143 -0.000085 df H 31.879470 27.502774 5.856739 -0.000021 0.000041 -0.000029 df H 32.694439 25.708885 8.623277 -0.000027 0.000034 0.000010 df H 32.790276 29.096374 8.714254 -0.000102 0.000000 0.000034 df H 27.953077 30.929834 17.831826 0.000033 0.000030 -0.000006 df H 31.325825 30.658987 17.670866 0.000025 0.000081 -0.000052 df H 29.719193 29.985131 20.582952 0.000111 -0.000001 0.000032 df H 21.560385 19.753615 24.185804 -0.000047 0.000016 0.000108 df H 24.493798 21.333399 24.824507 -0.000089 -0.000024 0.000187 df H 24.178273 19.349452 22.084707 -0.000023 -0.000075 0.000015 df H 33.195483 21.958615 18.474113 0.000059 -0.000025 0.000059 df H 32.981941 19.293107 16.389747 0.000010 0.000044 -0.000010 df H 34.421805 18.940530 19.452222 0.000027 -0.000061 -0.000054 df H 26.840741 7.392177 20.538360 0.000033 -0.000054 0.000018 df H 25.980741 10.393086 21.847673 -0.000042 -0.000035 -0.000074 df H 29.216660 9.354831 21.944757 0.000079 -0.000117 -0.000019 df H 29.047767 9.119810 9.543375 -0.000061 -0.000051 0.000011 df H 30.082985 8.988700 6.308129 -0.000015 0.000017 0.000015 df H 27.184336 7.467138 7.246003 0.000012 -0.000012 -0.000027 df H 33.710181 21.953635 7.452772 -0.000095 0.000070 -0.000028 df H 30.955030 20.988963 5.722884 0.000021 -0.000125 -0.000072 df H 33.724049 19.013913 5.782339 0.000110 0.000010 0.000034 df H 22.383215 15.052610 4.363282 -0.000105 0.000145 -0.000026 df H 20.085874 16.490340 2.338897 0.000012 0.000003 -0.000050 df H 21.181481 13.351213 1.683730 0.000097 0.000008 0.000040 df H 18.006157 3.663752 8.372396 -0.000008 0.000020 -0.000100 df H 20.862799 1.847947 8.515633 -0.000002 0.000030 -0.000052 df H 20.035772 3.483259 5.656844 -0.000047 -0.000003 -0.000046 df H 24.636134 4.933854 17.790182 -0.000082 -0.000004 -0.000092 df H 22.672169 2.175553 17.600684 -0.000064 0.000078 -0.000099 df H 22.836185 3.931076 20.502147 -0.000160 0.000002 -0.000101 df H 18.009696 16.027966 24.080143 0.000004 0.000012 -0.000078 df H 17.960654 12.702437 24.762705 0.000027 -0.000001 -0.000021 df H 16.444542 13.898916 21.966147 0.000075 -0.000036 -0.000010 df binding energy -20.8389336Ha -567.05648eV -13076.889kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8550889Ha Electrostatic = -0.2406075Ha Exchange-correlation = 7.3441770Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933366Ha ===================== Total DFT-D energy = -18979.0213437Ha Total Energy Binding E Time Iter Ef -18979.021344Ha -20.8389336Ha 39.9m 15 Df binding energy extrapolated to T=0K -20.8389336 Ha -567.05648 eV Evaluating last optimization step: Predicted energy change = -0.451E-04 Ha Actual energy change = -0.785E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.326758 9.848531 9.391833 2 S 6.970147 10.251591 11.366795 3 Au 8.943031 11.197680 4.709011 4 S 7.828141 11.920910 2.673470 5 Au 9.515101 12.866769 7.079856 6 Au 11.639985 14.272409 8.307601 7 Au 7.022970 13.527555 5.827859 8 Au 7.755560 8.156840 7.025518 9 Au 5.457108 9.306931 8.199703 10 Au 8.462096 5.675591 5.798526 11 Au 12.333189 11.890819 7.138608 12 Au 14.253062 10.702729 8.756281 13 Au 11.570957 13.955510 5.480945 14 Au 14.561657 10.830267 5.959852 15 Au 7.190865 11.093575 7.039648 16 S 3.775023 7.887564 9.180856 17 S 16.656699 9.908302 5.159368 18 Au 12.732284 8.983955 7.132065 19 Au 10.642331 11.475402 9.442653 20 S 11.666585 12.412968 11.433525 21 Au 11.652061 10.354590 4.759546 22 S 12.860885 10.970952 2.741579 23 Au 12.853061 6.419388 8.305969 24 S 11.258778 15.350205 3.551855 25 S 11.182209 16.382676 9.394418 26 Au 10.467152 7.027541 7.097196 27 S 14.890601 5.691588 9.388159 28 Au 12.682081 6.701852 5.479727 29 S 14.095788 6.321129 3.571983 30 S 15.809027 10.152004 10.504461 31 Au 8.428836 5.944530 8.616424 32 S 7.108239 4.761681 10.252565 33 S 6.664544 4.344845 4.884457 34 S 6.806393 15.778826 4.962621 35 Au 10.898786 8.651676 9.444438 36 S 11.153884 7.283685 11.431939 37 Au 9.567990 8.436192 4.702733 38 S 9.564103 7.113150 2.661323 39 Au 7.237831 13.378888 8.637353 40 Au 5.819411 9.372876 5.384630 41 S 4.732083 8.375103 3.484008 42 S 6.863619 14.895204 10.466017 43 Au 5.462510 6.343229 9.695828 44 Au 5.717269 6.372405 4.194155 45 Au 9.027078 15.627812 9.921501 46 Au 9.030501 15.559755 4.249889 47 Au 15.332057 7.933638 9.912931 48 Au 15.364057 8.122815 4.366038 49 Au 10.497266 5.231042 3.723171 50 S 11.533855 3.329605 4.650007 51 Au 11.037609 3.461790 6.939659 52 Au 10.910916 5.267454 10.232462 53 S 10.646601 3.143269 9.231270 54 Au 13.975719 12.748534 3.807062 55 S 15.077335 14.622786 4.714189 56 Au 15.153925 14.163486 7.015783 57 Au 13.567393 13.227495 10.297726 58 S 15.558644 14.040404 9.325591 59 Au 5.703210 12.022473 3.675158 60 S 3.516073 12.054619 4.553892 61 Au 3.843084 12.381019 6.855951 62 Au 5.357713 11.498722 10.178307 63 S 3.686334 12.819179 9.158885 64 Au 10.003206 9.993114 7.077177 65 C 2.968454 8.260560 3.997886 66 C 7.163603 3.524876 3.314474 67 C 3.263454 8.510033 10.836257 68 C 6.647120 3.233562 9.335097 69 C 2.080577 12.041350 9.600142 70 C 2.750831 13.632664 4.008616 71 C 7.734390 10.390570 1.663784 72 C 7.913950 11.522339 12.299116 73 C 5.715419 16.142376 9.749016 74 C 12.009543 16.488627 11.033754 75 C 12.075006 16.936376 4.004404 76 C 5.833347 15.804695 3.401652 77 C 11.596755 11.829722 1.719544 78 C 16.836392 14.523026 4.195049 79 C 15.663099 15.811447 9.797997 80 C 12.281194 10.944656 12.348223 81 C 17.431108 10.532495 9.719636 82 C 14.529928 4.945695 11.031458 83 C 15.048441 4.808374 4.003962 84 C 17.226392 10.761977 3.634207 85 C 10.965255 7.782652 1.684361 86 C 10.565433 1.874883 4.089258 87 C 12.103771 2.150633 9.754750 88 C 9.548935 7.475204 12.307271 89 H 2.475110 7.520493 3.355358 90 H 2.524922 9.253018 3.849381 91 H 2.880423 7.966814 5.049495 92 H 6.263659 3.362034 2.708706 93 H 7.609145 2.557154 3.574419 94 H 7.890720 4.132396 2.763888 95 H 4.121103 8.864345 11.417493 96 H 2.764779 7.685586 11.362165 97 H 2.555669 9.333482 10.685244 98 H 7.521605 2.570963 9.356297 99 H 6.373920 3.455296 8.297440 100 H 5.802872 2.764577 9.856810 101 H 1.975875 12.083426 10.691592 102 H 2.035834 11.005713 9.248603 103 H 1.284210 12.629856 9.127502 104 H 1.731000 13.663025 4.412552 105 H 2.720899 13.635775 2.912326 106 H 3.322317 14.489991 4.374603 107 H 7.410233 9.531046 2.259365 108 H 8.737553 10.202625 1.262096 109 H 7.033008 10.563844 0.837957 110 H 8.247702 12.334946 11.646630 111 H 8.788054 11.028528 12.741275 112 H 7.264632 11.917001 13.090265 113 H 5.730692 17.027769 10.397360 114 H 4.716361 15.690014 9.744390 115 H 6.006280 16.412970 8.727884 116 H 11.516679 17.284902 11.605150 117 H 13.060564 16.751764 10.864341 118 H 11.952131 15.539401 11.576591 119 H 11.818563 17.236123 5.026092 120 H 11.744952 17.701833 3.290909 121 H 13.157247 16.776786 3.923577 122 H 4.784276 15.979017 3.671799 123 H 5.926429 14.857717 2.857491 124 H 6.190668 16.637834 2.784118 125 H 10.952059 11.059328 1.279590 126 H 12.112004 12.380387 0.922791 127 H 10.993201 12.519003 2.318261 128 H 16.869889 14.553841 3.099253 129 H 17.301152 13.604556 4.563241 130 H 17.351867 15.397138 4.611384 131 H 14.792131 16.367363 9.436196 132 H 16.576913 16.224037 9.351020 133 H 15.726720 15.867448 10.892029 134 H 11.409264 10.453163 12.798576 135 H 12.961560 11.289148 13.136563 136 H 12.794591 10.239289 11.686724 137 H 17.566293 11.619999 9.776079 138 H 17.453292 10.209473 8.673080 139 H 18.215235 10.022897 10.293673 140 H 14.203509 3.911772 10.868432 141 H 13.748416 5.499784 11.561291 142 H 15.460791 4.950363 11.612665 143 H 15.371416 4.825996 5.050137 144 H 15.919230 4.756615 3.338118 145 H 14.385331 3.951439 3.834420 146 H 17.838660 11.617363 3.943837 147 H 16.380697 11.106881 3.028420 148 H 17.845998 10.061730 3.059882 149 H 11.844687 7.965498 2.308949 150 H 10.628987 8.726312 1.237691 151 H 11.208757 7.065158 0.890992 152 H 9.528448 1.938774 4.430481 153 H 11.040118 0.977891 4.506279 154 H 10.602474 1.843261 2.993473 155 H 13.036881 2.610883 9.414159 156 H 11.997595 1.151253 9.313881 157 H 12.084389 2.080236 10.849269 158 H 9.530321 8.481634 12.742663 159 H 9.504369 6.721840 13.103859 160 H 8.702077 7.354989 11.623984 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.484E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.198085 Norm of Displacement of Cartesian Coordinates: 0.200725 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 90 -18979.0213437 -0.0000785 0.000511 0.036582 Step 90 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.785114E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.510502E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.365817E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627792Ha -20.4453818Ha 1.46E-02 40.0m 1 Ef -18978.621086Ha -20.4386763Ha 1.14E-02 40.0m 2 Ef -18978.628883Ha -20.4464731Ha 2.49E-03 40.0m 3 Ef -18978.628190Ha -20.4457801Ha 1.22E-03 40.0m 4 Ef -18978.628081Ha -20.4456711Ha 8.31E-04 40.0m 5 Ef -18978.628042Ha -20.4456316Ha 5.63E-04 40.1m 6 Ef -18978.628039Ha -20.4456287Ha 9.10E-05 40.1m 7 Ef -18978.628059Ha -20.4456490Ha 3.82E-05 40.1m 8 Ef -18978.628063Ha -20.4456534Ha 1.91E-05 40.1m 9 Ef -18978.628065Ha -20.4456549Ha 1.07E-05 40.1m 10 Ef -18978.628066Ha -20.4456557Ha 6.37E-06 40.2m 11 Ef -18978.628067Ha -20.4456565Ha 2.58E-06 40.2m 12 Ef -18978.628067Ha -20.4456569Ha 1.19E-06 40.2m 13 Ef -18978.628067Ha -20.4456571Ha 7.04E-07 40.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17086Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11444Ha -3.114eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.736907 18.613221 17.746813 0.000393 0.000188 0.000187 df S 13.173889 19.383663 21.479985 0.000367 0.000278 -0.000379 df Au 16.899592 21.161154 8.903378 0.000384 -0.000379 0.000035 df S 14.792775 22.527514 5.053348 -0.000231 -0.000666 0.000056 df Au 17.979697 24.311825 13.380863 0.000241 0.000157 0.000084 df Au 21.991065 26.967973 15.703116 -0.000724 -0.002523 0.000268 df Au 13.274581 25.567585 11.015114 0.000648 -0.003228 -0.000591 df Au 14.659939 15.415506 13.273608 -0.000133 0.000052 -0.000267 df Au 10.312238 17.585441 15.498691 0.002034 0.000346 0.000654 df Au 15.986557 10.722516 10.954428 0.001430 0.001229 -0.000653 df Au 23.308222 22.468417 13.491768 -0.000831 -0.000891 -0.000037 df Au 26.932443 20.220428 16.549157 0.003148 0.000358 -0.000149 df Au 21.864153 26.367595 10.360665 0.000995 0.002482 -0.000119 df Au 27.518792 20.460398 11.265286 -0.002642 0.000183 -0.000267 df Au 13.580878 20.968632 13.306906 0.000147 0.000796 -0.000999 df S 7.136765 14.905563 17.369909 0.000600 -0.000038 -0.001283 df S 31.478142 18.720587 9.751982 -0.000046 -0.000504 0.000396 df Au 24.059390 16.975588 13.478965 0.000538 -0.000028 -0.000652 df Au 20.114011 21.685044 17.846063 -0.000125 -0.000163 0.000191 df S 22.051090 23.454088 21.610691 0.000548 -0.000927 -0.000065 df Au 22.019310 19.566769 8.997965 -0.000129 0.000152 -0.000149 df S 24.303583 20.734113 5.183774 -0.000187 0.000016 0.000348 df Au 24.288127 12.129447 15.701187 -0.001737 0.001882 0.000330 df S 21.275159 28.995720 6.709691 0.000048 -0.000414 -0.000008 df S 21.122682 30.953049 17.757567 -0.000075 -0.000056 -0.000131 df Au 19.779960 13.273484 13.410854 -0.000690 0.000908 0.000550 df S 28.135215 10.755441 17.751381 0.000304 0.000037 -0.000281 df Au 23.968917 12.664868 10.357818 0.002129 -0.001845 -0.000064 df S 26.639575 11.940376 6.753465 0.000192 -0.000257 0.000032 df S 29.882760 19.187132 19.845690 -0.000094 -0.000038 0.000113 df Au 15.922350 11.229218 16.275483 -0.000767 -0.002017 -0.000831 df S 13.435858 8.991707 19.369368 -0.000296 -0.000167 0.001101 df S 12.592243 8.210772 9.217861 -0.000415 0.000699 0.000553 df S 12.868438 29.825547 9.387535 0.000068 -0.000244 0.000650 df Au 20.594919 16.344561 17.848013 -0.000372 -0.000215 0.000267 df S 21.069954 13.755691 21.605035 -0.000071 0.000022 -0.000205 df Au 18.082613 15.937938 8.889894 0.000526 0.000164 -0.000621 df S 18.073261 13.439137 5.030672 0.000600 0.000422 0.000372 df Au 13.680346 25.288621 16.324780 -0.001617 0.003085 0.000464 df Au 10.998585 17.711082 10.178435 -0.002159 -0.000416 0.000486 df S 8.939135 15.833014 6.586399 0.000045 -0.000292 -0.000175 df S 12.956327 28.160217 19.775030 -0.000128 -0.000373 -0.000040 df Au 10.328504 11.982157 18.329964 0.000325 0.000619 0.000242 df Au 10.797641 12.043486 7.918830 -0.000126 0.000010 -0.000048 df Au 17.047789 29.536544 18.750272 0.000306 -0.000140 0.000255 df Au 17.068636 29.402682 8.036334 0.000035 0.000612 -0.000389 df Au 28.976388 14.993169 18.737325 -0.000185 -0.000079 0.000228 df Au 29.032189 15.347933 8.253135 -0.000149 0.000320 -0.000274 df Au 19.837555 9.882119 7.036823 -0.001202 -0.001062 -0.000875 df S 21.795854 6.282131 8.776849 0.000327 0.000413 0.000419 df Au 20.865141 6.532367 13.107087 -0.000028 -0.000123 -0.000129 df Au 20.614116 9.946138 19.335683 0.000964 0.000127 0.000149 df S 20.127508 5.931226 17.439833 -0.000887 0.000145 -0.000234 df Au 26.411644 24.091205 7.200543 0.000492 -0.000257 -0.000149 df S 28.498139 27.631646 8.911859 -0.000237 0.000098 0.000175 df Au 28.638029 26.772138 13.263338 -0.000114 0.000114 0.000064 df Au 25.639932 24.993522 19.460548 -0.000647 0.002126 0.000193 df S 29.399778 26.541032 17.628516 0.000362 -0.000847 0.000055 df Au 10.778978 22.722933 6.948410 -0.000353 0.001490 -0.000753 df S 6.643765 22.790979 8.601976 0.000258 -0.000659 0.000603 df Au 7.262195 23.402928 12.952553 0.000073 0.000017 -0.000205 df Au 10.126126 21.735508 19.231394 -0.000937 -0.000898 0.000276 df S 6.958760 24.221605 17.305628 0.000428 0.000399 -0.000205 df Au 18.902898 18.882817 13.376061 -0.000186 -0.000196 0.001143 df C 5.607224 15.618098 7.557609 -0.000021 -0.000093 -0.000036 df C 13.537460 6.664399 6.249246 -0.000024 -0.000290 -0.000385 df C 6.184224 16.086078 20.504525 -0.000439 0.000404 0.000680 df C 12.564962 6.101692 17.633166 -0.000118 -0.000429 -0.000229 df C 3.933311 22.730697 18.135697 -0.000271 0.000002 0.000057 df C 5.212202 25.779409 7.569046 0.000065 -0.000035 -0.000244 df C 14.618822 19.629501 3.154189 0.000139 0.000344 0.000493 df C 14.959280 21.789559 23.234104 0.000268 0.000212 0.000205 df C 10.790519 30.510963 18.403991 -0.000040 -0.000115 0.000080 df C 22.679981 31.152366 20.858616 -0.000135 0.000134 0.000124 df C 22.820298 31.996393 7.549858 0.000019 0.000205 -0.000061 df C 11.032087 29.884865 6.437211 0.000083 0.000074 -0.000071 df C 21.918561 22.357610 3.250551 -0.000263 0.000109 0.000006 df C 31.822175 27.435589 7.934001 0.000232 0.000012 -0.000165 df C 29.578913 29.888854 18.522337 -0.000261 -0.000437 -0.000176 df C 23.206557 20.677280 23.337730 -0.000294 0.000377 -0.000304 df C 32.944535 19.907983 18.355575 0.000061 -0.000073 -0.000184 df C 27.449128 9.353550 20.859639 -0.000089 0.000053 0.000101 df C 28.440779 9.083332 7.570591 -0.000067 0.000090 -0.000004 df C 32.547773 20.329620 6.863803 -0.000207 0.000102 0.000064 df C 20.723952 14.706653 3.188774 -0.000148 -0.000232 0.000316 df C 19.953838 3.540466 7.719723 0.000284 0.000205 0.000176 df C 22.885486 4.060528 18.428986 0.000877 -0.000670 0.000389 df C 18.032363 14.122125 23.252099 -0.000587 0.000140 0.000172 df H 4.673864 14.221481 6.342096 0.000054 0.000016 0.000051 df H 4.769762 17.494231 7.278813 -0.000004 0.000035 -0.000017 df H 5.440197 15.060585 9.544141 0.000011 0.000013 -0.000017 df H 11.836910 6.358011 5.104248 0.000100 0.000018 0.000103 df H 14.379637 4.835546 6.738502 -0.000085 0.000044 -0.000044 df H 14.910443 7.815242 5.210464 0.000056 0.000056 0.000071 df H 7.811109 16.763426 21.588941 0.000065 0.000098 -0.000016 df H 5.254968 14.526587 21.507962 0.000106 -0.000096 0.000069 df H 4.840792 17.637208 20.222634 0.000001 -0.000101 0.000010 df H 14.221171 4.854408 17.669434 0.000041 0.000053 -0.000053 df H 12.045179 6.522969 15.673731 -0.000014 -0.000012 -0.000026 df H 10.973642 5.212298 18.622449 -0.000040 0.000058 -0.000048 df H 3.735774 22.807793 20.198365 0.000166 -0.000004 -0.000031 df H 3.865370 20.772096 17.473316 0.000008 0.000022 -0.000039 df H 2.420089 23.830469 17.241980 0.000013 0.000035 0.000125 df H 3.283111 25.845628 8.327066 -0.000019 -0.000015 0.000095 df H 5.162297 25.786087 5.497475 0.000032 -0.000016 0.000070 df H 6.297511 27.393982 8.265012 -0.000057 -0.000093 0.000034 df H 14.005739 18.008192 4.283624 0.000007 -0.000095 -0.000066 df H 16.516097 19.272385 2.400335 -0.000038 -0.000014 -0.000061 df H 13.295485 19.950130 1.590334 -0.000062 -0.000054 -0.000065 df H 15.590672 23.320152 21.995753 -0.000072 -0.000120 0.000044 df H 16.611050 20.857688 24.071323 -0.000068 0.000020 -0.000099 df H 13.733881 22.539192 24.728522 -0.000022 -0.000019 -0.000068 df H 10.817753 32.190796 19.620236 0.000000 0.000051 0.000056 df H 8.902070 29.657130 18.396910 0.000042 0.000003 -0.000032 df H 11.342611 31.011820 16.472275 -0.000010 0.000019 -0.000078 df H 21.747428 32.659664 21.934158 -0.000021 -0.000083 -0.000088 df H 24.667121 31.648802 20.543755 0.000087 -0.000002 0.000006 df H 22.564189 29.361257 21.887936 0.000090 0.000002 0.000006 df H 22.337910 32.571425 9.478470 -0.000031 0.000025 -0.000002 df H 22.194870 33.437272 6.196272 -0.000043 -0.000032 0.000055 df H 24.865240 31.693926 7.395544 0.000014 -0.000048 -0.000004 df H 9.049271 30.213705 6.945906 0.000047 0.000073 0.000025 df H 11.208507 28.099639 5.401686 -0.000089 0.000067 -0.000013 df H 11.711250 31.460803 5.274664 0.000025 -0.000171 0.000033 df H 20.701353 20.902267 2.415305 -0.000056 0.000009 -0.000112 df H 22.893894 23.397457 1.745531 0.000009 0.000026 0.000032 df H 20.772545 23.657162 4.379815 0.000048 0.000005 -0.000097 df H 31.887679 27.490656 5.863219 -0.000002 0.000031 -0.000029 df H 32.697413 25.699527 8.632933 -0.000006 0.000011 0.000004 df H 32.798513 29.086844 8.719175 -0.000117 -0.000005 0.000045 df H 27.925590 30.928512 17.840751 0.000037 -0.000033 0.000036 df H 31.300229 30.680704 17.677576 0.000054 0.000115 -0.000030 df H 29.699553 29.993750 20.589826 0.000108 -0.000019 0.000040 df H 21.557453 19.752781 24.190023 -0.000019 0.000014 -0.000042 df H 24.499397 21.323738 24.823512 0.000100 -0.000053 0.000100 df H 24.171364 19.340574 22.086766 0.000073 -0.000156 0.000019 df H 33.197405 21.963437 18.461951 0.000046 -0.000020 0.000088 df H 32.983201 19.297436 16.377965 -0.000008 0.000075 0.000016 df H 34.429212 18.947631 19.438604 0.000017 -0.000018 -0.000013 df H 26.824647 7.401428 20.556677 0.000012 -0.000068 0.000036 df H 25.976650 10.409400 21.858177 -0.000023 0.000003 -0.000069 df H 29.208026 9.360288 21.958441 0.000081 -0.000047 0.000037 df H 29.053279 9.118207 9.546822 -0.000011 -0.000011 -0.000019 df H 30.085476 8.985524 6.311218 -0.000028 0.000022 0.000022 df H 27.188111 7.463625 7.250875 0.000022 0.000025 -0.000078 df H 33.704658 21.948846 7.441849 -0.000062 0.000106 -0.000073 df H 30.947115 20.977289 5.720285 0.000036 -0.000118 -0.000096 df H 33.717995 19.005022 5.779064 0.000146 -0.000004 -0.000005 df H 22.386882 15.041905 4.369790 -0.000192 0.000075 -0.000109 df H 20.092856 16.495852 2.354572 0.000038 -0.000001 0.000018 df H 21.179927 13.356842 1.682599 0.000120 -0.000005 0.000034 df H 17.997473 3.667075 8.372758 0.000026 0.000018 -0.000059 df H 20.848087 1.841326 8.502154 -0.000017 0.000037 -0.000068 df H 20.016819 3.482758 5.648798 -0.000006 -0.000034 -0.000031 df H 24.646535 4.929637 17.778255 -0.000093 0.000040 -0.000056 df H 22.681834 2.169124 17.603992 -0.000156 0.000150 -0.000052 df H 22.854103 3.936249 20.497823 -0.000153 0.000058 -0.000125 df H 17.996845 16.024949 24.072497 0.000015 -0.000009 -0.000065 df H 17.943797 12.700231 24.758919 0.000043 -0.000001 0.000016 df H 16.435830 13.894256 21.956577 0.000131 -0.000048 -0.000011 df binding energy -20.8390188Ha -567.05880eV -13076.943kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.8824846Ha Electrostatic = -0.2124718Ha Exchange-correlation = 7.3433770Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933617Ha ===================== Total DFT-D energy = -18979.0214289Ha Total Energy Binding E Time Iter Ef -18979.021429Ha -20.8390188Ha 40.3m 15 Df binding energy extrapolated to T=0K -20.8390188 Ha -567.05880 eV Evaluating last optimization step: Predicted energy change = -0.484E-04 Ha Actual energy change = -0.852E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.327612 9.849692 9.391209 2 S 6.971322 10.257393 11.366718 3 Au 8.942879 11.198000 4.711465 4 S 7.827999 11.921047 2.674117 5 Au 9.514446 12.865264 7.080848 6 Au 11.637170 14.270837 8.309731 7 Au 7.024606 13.529783 5.828947 8 Au 7.757706 8.157535 7.024091 9 Au 5.457002 9.305814 8.201554 10 Au 8.459721 5.674111 5.796834 11 Au 12.334180 11.889774 7.139536 12 Au 14.252035 10.700190 8.757437 13 Au 11.570011 13.953130 5.482628 14 Au 14.562317 10.827176 5.961332 15 Au 7.186691 11.096122 7.041711 16 S 3.776614 7.887684 9.191760 17 S 16.657516 9.906508 5.160527 18 Au 12.731681 8.983094 7.132761 19 Au 10.643876 11.475231 9.443730 20 S 11.668934 12.411369 11.435885 21 Au 11.652117 10.354288 4.761518 22 S 12.860902 10.972020 2.743135 23 Au 12.852723 6.418627 8.308710 24 S 11.258330 15.343874 3.550616 25 S 11.177642 16.379648 9.396900 26 Au 10.467104 7.024025 7.096718 27 S 14.888515 5.691534 9.393626 28 Au 12.683805 6.701960 5.481121 29 S 14.097056 6.318575 3.573780 30 S 15.813276 10.153393 10.501887 31 Au 8.425745 5.942246 8.612615 32 S 7.109950 4.758206 10.249828 33 S 6.663528 4.344954 4.877882 34 S 6.809684 15.783000 4.967669 35 Au 10.898362 8.649169 9.444762 36 S 11.149740 7.279198 11.432892 37 Au 9.568907 8.433994 4.704329 38 S 9.563958 7.111685 2.662117 39 Au 7.239327 13.382162 8.638702 40 Au 5.820200 9.372301 5.386196 41 S 4.730387 8.378470 3.485372 42 S 6.856193 14.901745 10.464495 43 Au 5.465609 6.340685 9.699799 44 Au 5.713865 6.373138 4.190465 45 Au 9.021301 15.630066 9.922217 46 Au 9.032333 15.559229 4.252645 47 Au 15.333644 7.934043 9.915366 48 Au 15.363173 8.121776 4.367371 49 Au 10.497582 5.229392 3.723726 50 S 11.533869 3.324361 4.644509 51 Au 11.041357 3.456780 6.935972 52 Au 10.908520 5.263270 10.232003 53 S 10.651018 3.138670 9.228762 54 Au 13.976440 12.748517 3.810363 55 S 15.080566 14.622037 4.715953 56 Au 15.154592 14.167206 7.018656 57 Au 13.568068 13.226002 10.298079 58 S 15.557693 14.044909 9.328609 59 Au 5.703990 12.024459 3.676940 60 S 3.515729 12.060467 4.551970 61 Au 3.842988 12.384296 6.854196 62 Au 5.358515 11.501935 10.176815 63 S 3.682417 12.817521 9.157744 64 Au 10.002983 9.992356 7.078307 65 C 2.967215 8.264742 3.999314 66 C 7.163715 3.526648 3.306959 67 C 3.272550 8.512386 10.850527 68 C 6.649092 3.228876 9.331070 69 C 2.081419 12.028567 9.596997 70 C 2.758179 13.641876 4.005366 71 C 7.735947 10.387485 1.669125 72 C 7.916110 11.530538 12.294958 73 C 5.710097 16.145706 9.738973 74 C 12.001729 16.485122 11.037904 75 C 12.075982 16.931762 3.995213 76 C 5.837929 15.814390 3.406425 77 C 11.598803 11.831138 1.720117 78 C 16.839570 14.518289 4.198492 79 C 15.652487 15.816500 9.801598 80 C 12.280381 10.941945 12.349795 81 C 17.433497 10.534851 9.713352 82 C 14.525453 4.949685 11.038446 83 C 15.050212 4.806693 4.006184 84 C 17.223540 10.757971 3.632168 85 C 10.966643 7.782425 1.687426 86 C 10.559116 1.873534 4.085102 87 C 12.110478 2.148739 9.752199 88 C 9.542316 7.473107 12.304481 89 H 2.473302 7.525684 3.356092 90 H 2.524049 9.257548 3.851782 91 H 2.878828 7.969718 5.050542 92 H 6.263823 3.364515 2.701051 93 H 7.609376 2.558861 3.565862 94 H 7.890267 4.135648 2.757259 95 H 4.133461 8.870823 11.424375 96 H 2.780810 7.687139 11.381524 97 H 2.561637 9.333208 10.701357 98 H 7.525520 2.568842 9.350262 99 H 6.374034 3.451807 8.294181 100 H 5.807001 2.758230 9.854576 101 H 1.976887 12.069364 10.688514 102 H 2.045466 10.992120 9.246480 103 H 1.280656 12.610541 9.124063 104 H 1.737347 13.676917 4.406494 105 H 2.731770 13.645409 2.909138 106 H 3.332499 14.496271 4.373656 107 H 7.411518 9.529525 2.266796 108 H 8.739942 10.198507 1.270203 109 H 7.035668 10.557154 0.841569 110 H 8.250228 12.340493 11.639651 111 H 8.790189 11.037413 12.737996 112 H 7.267657 11.927227 13.085770 113 H 5.724508 17.034636 10.382582 114 H 4.710772 15.693877 9.735226 115 H 6.002251 16.410748 8.716753 116 H 11.508243 17.282750 11.607057 117 H 13.053278 16.747825 10.871287 118 H 11.940454 15.537308 11.582597 119 H 11.820713 17.236056 5.015791 120 H 11.745019 17.694242 3.278926 121 H 13.158119 16.771703 3.913553 122 H 4.788668 15.988404 3.675615 123 H 5.931287 14.869689 2.858449 124 H 6.197326 16.648340 2.791232 125 H 10.954684 11.061003 1.278124 126 H 12.114927 12.381401 0.923695 127 H 10.992357 12.518831 2.317698 128 H 16.874233 14.547429 3.102682 129 H 17.302726 13.599604 4.568352 130 H 17.356225 15.392095 4.613989 131 H 14.777586 16.366664 9.440919 132 H 16.563368 16.235529 9.354570 133 H 15.716327 15.872009 10.895666 134 H 11.407713 10.452721 12.800809 135 H 12.964523 11.284036 13.136037 136 H 12.790935 10.234591 11.687813 137 H 17.567310 11.622550 9.769644 138 H 17.453958 10.211763 8.666846 139 H 18.219154 10.026654 10.286466 140 H 14.194992 3.916667 10.878125 141 H 13.746251 5.508417 11.566849 142 H 15.456222 4.953251 11.619907 143 H 15.374333 4.825147 5.051960 144 H 15.920548 4.754935 3.339753 145 H 14.387329 3.949580 3.836998 146 H 17.835737 11.614829 3.938057 147 H 16.376508 11.100703 3.027044 148 H 17.842794 10.057024 3.058149 149 H 11.846628 7.959833 2.312393 150 H 10.632682 8.729229 1.245986 151 H 11.207935 7.068137 0.890393 152 H 9.523853 1.940532 4.430673 153 H 11.032333 0.974388 4.499146 154 H 10.592444 1.842996 2.989215 155 H 13.042385 2.608651 9.407847 156 H 12.002710 1.147851 9.315632 157 H 12.093870 2.082973 10.846981 158 H 9.523520 8.480038 12.738617 159 H 9.495449 6.720673 13.101856 160 H 8.697467 7.352523 11.618920 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.534E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.218932 Norm of Displacement of Cartesian Coordinates: 0.210240 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 91 -18979.0214289 -0.0000852 0.000569 0.038579 Step 91 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.852247E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.569343E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.385790E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627853Ha -20.4454430Ha 1.46E-02 40.4m 1 Ef -18978.621183Ha -20.4387727Ha 1.14E-02 40.4m 2 Ef -18978.628985Ha -20.4465752Ha 2.49E-03 40.4m 3 Ef -18978.628287Ha -20.4458768Ha 1.22E-03 40.4m 4 Ef -18978.628177Ha -20.4457670Ha 8.32E-04 40.5m 5 Ef -18978.628137Ha -20.4457269Ha 5.61E-04 40.5m 6 Ef -18978.628134Ha -20.4457241Ha 9.10E-05 40.5m 7 Ef -18978.628154Ha -20.4457444Ha 3.81E-05 40.5m 8 Ef -18978.628159Ha -20.4457487Ha 1.89E-05 40.5m 9 Ef -18978.628160Ha -20.4457501Ha 1.07E-05 40.6m 10 Ef -18978.628161Ha -20.4457509Ha 6.35E-06 40.6m 11 Ef -18978.628162Ha -20.4457518Ha 2.56E-06 40.6m 12 Ef -18978.628162Ha -20.4457523Ha 1.15E-06 40.6m 13 Ef -18978.628163Ha -20.4457525Ha 6.83E-07 40.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17083Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11448Ha -3.115eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.737445 18.613505 17.746906 0.000432 0.000209 0.000099 df S 13.175053 19.394810 21.481470 0.000214 0.000320 -0.000266 df Au 16.898228 21.160997 8.909498 0.000416 -0.000291 0.000142 df S 14.791146 22.525813 5.056495 -0.000359 -0.000511 -0.000028 df Au 17.977413 24.308015 13.384614 0.000234 0.000172 -0.000001 df Au 21.984933 26.964614 15.708791 -0.000810 -0.002417 0.000253 df Au 13.276700 25.572158 11.019403 0.000732 -0.003208 -0.000488 df Au 14.664430 15.415247 13.271066 0.000177 0.000059 -0.000443 df Au 10.311437 17.578988 15.502529 0.002150 0.000581 0.000483 df Au 15.983619 10.719056 10.949757 0.001393 0.001184 -0.000503 df Au 23.309694 22.466777 13.495300 -0.000790 -0.000898 -0.000096 df Au 26.929275 20.215505 16.553605 0.003042 0.000250 -0.000039 df Au 21.861293 26.364149 10.366277 0.000907 0.002460 -0.000102 df Au 27.519037 20.455453 11.268322 -0.002626 0.000140 -0.000241 df Au 13.571836 20.971961 13.312231 -0.000022 0.000887 -0.000963 df S 7.134466 14.904405 17.393267 0.000146 -0.000051 -0.001313 df S 31.478659 18.718941 9.752363 -0.000049 -0.000498 0.000503 df Au 24.057654 16.974109 13.481142 0.000542 0.000094 -0.000728 df Au 20.116996 21.682860 17.849590 -0.000125 -0.000085 0.000132 df S 22.057712 23.446619 21.616877 0.000709 -0.000940 0.000030 df Au 22.019574 19.565878 9.002749 -0.000064 0.000131 -0.000002 df S 24.305915 20.733552 5.187801 -0.000383 0.000130 0.000088 df Au 24.286414 12.127515 15.707177 -0.001617 0.001775 0.000474 df S 21.274097 28.984449 6.710078 -0.000086 -0.000518 0.000107 df S 21.114467 30.946866 17.764502 -0.000255 -0.000157 -0.000154 df Au 19.779920 13.265576 13.409716 -0.000728 0.000832 0.000412 df S 28.129473 10.755933 17.763372 0.000204 -0.000000 -0.000320 df Au 23.971284 12.666608 10.359597 0.002200 -0.001732 -0.000207 df S 26.639695 11.938564 6.755144 0.000191 -0.000240 0.000095 df S 29.889796 19.190224 19.842529 -0.000047 -0.000001 -0.000066 df Au 15.916179 11.222187 16.267204 -0.001003 -0.002159 -0.000740 df S 13.436483 8.983620 19.358283 -0.000278 0.000433 0.000783 df S 12.593031 8.210763 9.200508 -0.000309 0.000604 0.000506 df S 12.874572 29.832929 9.395835 0.000147 -0.000227 0.000528 df Au 20.594936 16.339696 17.849629 -0.000304 -0.000158 0.000235 df S 21.063913 13.747361 21.608516 0.000027 -0.000077 -0.000062 df Au 18.084068 15.934336 8.894025 0.000491 0.000002 -0.000455 df S 18.075729 13.438317 5.032380 0.000357 0.000301 0.000398 df Au 13.681704 25.293791 16.327897 -0.001517 0.002998 0.000311 df Au 11.000635 17.708729 10.180742 -0.002117 -0.000557 0.000314 df S 8.937158 15.840584 6.588062 -0.000026 -0.000179 -0.000059 df S 12.940858 28.177301 19.769224 -0.000060 -0.000169 0.000020 df Au 10.326735 11.972467 18.339640 0.000744 0.000192 0.000523 df Au 10.793638 12.045630 7.909191 -0.000231 0.000079 -0.000075 df Au 17.036156 29.542909 18.751371 0.000397 -0.000125 0.000310 df Au 17.071966 29.401961 8.042569 0.000040 0.000644 -0.000384 df Au 28.977436 14.994920 18.742557 -0.000271 -0.000045 0.000321 df Au 29.030120 15.345767 8.257300 -0.000246 0.000256 -0.000274 df Au 19.841865 9.881088 7.037836 -0.001214 -0.000977 -0.000724 df S 21.799113 6.273537 8.765719 0.000476 0.000291 0.000173 df Au 20.871817 6.528408 13.098754 -0.000028 -0.000071 -0.000141 df Au 20.608018 9.940184 19.334591 0.000932 0.000083 0.000158 df S 20.132119 5.926725 17.433033 -0.000806 0.000021 -0.000016 df Au 26.412850 24.090940 7.206141 0.000544 -0.000210 -0.000116 df S 28.502259 27.630918 8.914127 -0.000124 0.000079 0.000059 df Au 28.637445 26.780552 13.267826 -0.000124 0.000161 0.000085 df Au 25.641920 24.988543 19.461793 -0.000647 0.002058 0.000108 df S 29.396681 26.551657 17.633290 0.000341 -0.001040 0.000092 df Au 10.779282 22.726057 6.954414 -0.000321 0.001497 -0.000599 df S 6.640457 22.802524 8.598053 0.000200 -0.000758 0.000519 df Au 7.260798 23.410025 12.949250 0.000143 0.000040 -0.000176 df Au 10.129348 21.741288 19.226448 -0.000800 -0.000934 0.000328 df S 6.952532 24.219332 17.303648 0.000347 0.000418 -0.000183 df Au 18.901946 18.880703 13.379346 -0.000249 -0.000243 0.001125 df C 5.606310 15.627534 7.560259 0.000150 -0.000046 -0.000061 df C 13.541235 6.669733 6.230245 0.000082 -0.000435 -0.000307 df C 6.200295 16.089497 20.533309 -0.000729 0.000459 0.000939 df C 12.566570 6.090070 17.623589 -0.000247 -0.000792 -0.000371 df C 3.936794 22.705640 18.127472 -0.000359 0.000224 -0.000056 df C 5.224199 25.798211 7.563724 0.000022 0.000066 -0.000342 df C 14.617961 19.622675 3.163297 0.000112 0.000232 0.000306 df C 14.963134 21.805192 23.226098 0.000091 0.000350 0.000021 df C 10.781780 30.521515 18.377120 0.000071 -0.000119 0.000050 df C 22.665739 31.141043 20.868759 0.000118 -0.000197 -0.000067 df C 22.823109 31.986834 7.537034 0.000019 0.000181 -0.000049 df C 11.041668 29.898473 6.444292 -0.000024 0.000208 0.000202 df C 21.923940 22.354104 3.252232 0.000287 0.000356 0.000238 df C 31.825855 27.423850 7.940806 0.000018 0.000041 -0.000103 df C 29.559262 29.901429 18.527981 -0.000192 -0.000144 -0.000203 df C 23.211990 20.668890 23.342750 -0.000647 0.000460 0.000058 df C 32.947726 19.914484 18.346218 0.000173 -0.000089 -0.000190 df C 27.440086 9.361386 20.874216 -0.000035 -0.000133 0.000015 df C 28.441407 9.082182 7.572787 -0.000144 0.000080 0.000048 df C 32.543031 20.322675 6.858457 -0.000225 0.000093 -0.000006 df C 20.726960 14.709650 3.190630 0.000083 0.000006 0.000165 df C 19.941820 3.539467 7.713825 0.000137 0.000229 0.000057 df C 22.893784 4.064036 18.422815 0.000680 -0.000650 0.000137 df C 18.025301 14.118846 23.252748 -0.000614 0.000167 0.000134 df H 4.670813 14.233671 6.343100 0.000035 0.000016 0.000046 df H 4.769851 17.504581 7.284416 -0.000028 0.000026 -0.000025 df H 5.438925 15.066784 9.545904 -0.000006 -0.000007 -0.000013 df H 11.840940 6.364272 5.084442 0.000084 0.000059 0.000070 df H 14.384549 4.840915 6.717007 -0.000109 0.000059 -0.000020 df H 14.912425 7.823809 5.192745 -0.000002 0.000091 0.000035 df H 7.834384 16.771236 21.603808 0.000096 0.000105 -0.000059 df H 5.281031 14.530477 21.546087 0.000191 -0.000099 0.000064 df H 4.853724 17.638441 20.256179 0.000082 -0.000121 -0.000041 df H 14.226982 4.848344 17.656252 0.000060 0.000091 -0.000044 df H 12.041453 6.511141 15.665625 0.000049 0.000018 -0.000028 df H 10.981186 5.197234 18.618928 -0.000014 0.000070 -0.000005 df H 3.735798 22.779965 20.190034 0.000220 -0.000127 -0.000008 df H 3.887005 20.745496 17.467281 0.000045 -0.000026 0.000034 df H 2.415869 23.791889 17.230825 0.000036 -0.000016 0.000112 df H 3.293110 25.873731 8.315726 -0.000021 0.000015 0.000098 df H 5.180877 25.805902 5.492164 0.000053 -0.000054 0.000111 df H 6.315252 27.407094 8.263932 -0.000039 -0.000089 0.000056 df H 14.003322 18.004807 4.296664 0.000041 -0.000081 -0.000059 df H 16.516807 19.263011 2.415091 -0.000028 -0.000030 0.000030 df H 13.296704 19.939180 1.596991 -0.000076 -0.000081 -0.000043 df H 15.596995 23.329730 21.981712 -0.000002 -0.000168 0.000032 df H 16.614261 20.874382 24.066431 -0.000043 0.000013 -0.000040 df H 13.740226 22.560686 24.719661 0.000029 -0.000104 0.000020 df H 10.807826 32.209739 19.581706 -0.000014 0.000051 0.000070 df H 8.892075 29.670222 18.371856 0.000013 0.000012 -0.000012 df H 11.338212 31.008482 16.443241 -0.000043 -0.000010 -0.000078 df H 21.733955 32.651107 21.941797 -0.000040 -0.000053 -0.000012 df H 24.654162 31.635083 20.559572 0.000026 0.000159 0.000011 df H 22.539832 29.351983 21.900088 -0.000077 0.000089 0.000078 df H 22.342700 32.569800 9.463632 -0.000054 0.000034 -0.000021 df H 22.197509 33.423138 6.178474 -0.000044 -0.000010 0.000052 df H 24.867775 31.682873 7.381720 0.000027 -0.000018 -0.000017 df H 9.057755 30.224520 6.949728 0.000056 -0.000004 0.000016 df H 11.221759 28.116513 5.403748 -0.000021 0.000109 -0.000088 df H 11.723450 31.475802 5.284886 0.000125 -0.000240 -0.000061 df H 20.709186 20.896865 2.415414 -0.000163 -0.000021 -0.000131 df H 22.898704 23.392834 1.746209 -0.000001 -0.000136 -0.000072 df H 20.770635 23.649418 4.379104 -0.000142 -0.000161 -0.000059 df H 31.893911 27.473840 5.869971 0.000013 0.000016 -0.000015 df H 32.696245 25.686901 8.643954 0.000011 -0.000014 -0.000009 df H 32.807324 29.073777 8.722526 -0.000076 -0.000010 0.000037 df H 27.899169 30.930863 17.847940 0.000022 -0.000092 0.000088 df H 31.275709 30.702945 17.682836 0.000047 0.000101 -0.000006 df H 29.679633 30.005592 20.595490 0.000074 -0.000031 0.000032 df H 21.563758 19.746001 24.197661 0.000025 -0.000007 -0.000190 df H 24.512345 21.313805 24.822593 0.000259 -0.000059 -0.000054 df H 24.172383 19.330944 22.089271 0.000147 -0.000166 0.000015 df H 33.196343 21.970566 18.451132 0.000019 -0.000011 0.000095 df H 32.983853 19.302827 16.368949 -0.000041 0.000093 0.000024 df H 34.435580 18.958174 19.428250 -0.000005 0.000023 0.000024 df H 26.807187 7.411453 20.576000 -0.000016 -0.000048 0.000033 df H 25.973176 10.426004 21.871846 0.000011 0.000040 -0.000033 df H 29.199338 9.365769 21.972417 0.000039 0.000059 0.000077 df H 29.056357 9.118861 9.548182 0.000038 0.000027 -0.000040 df H 30.085115 8.983789 6.312083 -0.000020 0.000016 0.000023 df H 27.188781 7.462246 7.254486 0.000027 0.000047 -0.000113 df H 33.702039 21.942542 7.430604 -0.000041 0.000116 -0.000091 df H 30.940327 20.969100 5.717073 0.000033 -0.000105 -0.000103 df H 33.710394 18.995422 5.773806 0.000155 -0.000005 -0.000018 df H 22.392887 15.034640 4.370089 -0.000193 -0.000007 -0.000135 df H 20.097729 16.504233 2.367208 0.000035 -0.000010 0.000064 df H 21.175804 13.365604 1.677044 0.000108 -0.000025 0.000026 df H 17.989317 3.674269 8.376205 0.000054 0.000005 0.000000 df H 20.832418 1.836426 8.492246 -0.000015 0.000020 -0.000052 df H 19.997397 3.482248 5.642824 0.000057 -0.000054 -0.000003 df H 24.652861 4.933573 17.766938 -0.000067 0.000075 0.000018 df H 22.691579 2.168715 17.606861 -0.000181 0.000150 0.000019 df H 22.868225 3.947717 20.492338 -0.000080 0.000090 -0.000086 df H 17.991566 16.022024 24.072452 0.000019 -0.000016 -0.000036 df H 17.933533 12.698070 24.760518 0.000048 0.000012 0.000052 df H 16.429461 13.892438 21.956073 0.000126 -0.000048 -0.000007 df binding energy -20.8391107Ha -567.06130eV -13077.001kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.9164500Ha Electrostatic = -0.1780157Ha Exchange-correlation = 7.3427909Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933582Ha ===================== Total DFT-D energy = -18979.0215207Ha Total Energy Binding E Time Iter Ef -18979.021521Ha -20.8391107Ha 40.8m 15 Df binding energy extrapolated to T=0K -20.8391107 Ha -567.06130 eV Evaluating last optimization step: Predicted energy change = -0.534E-04 Ha Actual energy change = -0.919E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.327897 9.849843 9.391258 2 S 6.971938 10.263291 11.367504 3 Au 8.942157 11.197917 4.714703 4 S 7.827137 11.920147 2.675782 5 Au 9.513237 12.863248 7.082833 6 Au 11.633926 14.269059 8.312734 7 Au 7.025727 13.532203 5.831217 8 Au 7.760082 8.157398 7.022746 9 Au 5.456578 9.302400 8.203585 10 Au 8.458167 5.672280 5.794362 11 Au 12.334959 11.888906 7.141405 12 Au 14.250359 10.697585 8.759790 13 Au 11.568498 13.951307 5.485598 14 Au 14.562447 10.824559 5.962939 15 Au 7.181906 11.097884 7.044529 16 S 3.775397 7.887071 9.204121 17 S 16.657789 9.905637 5.160728 18 Au 12.730762 8.982312 7.133913 19 Au 10.645456 11.474076 9.445596 20 S 11.672439 12.407417 11.439159 21 Au 11.652257 10.353817 4.764050 22 S 12.862136 10.971723 2.745266 23 Au 12.851817 6.417605 8.311880 24 S 11.257767 15.337910 3.550820 25 S 11.173295 16.376376 9.400570 26 Au 10.467083 7.019841 7.096116 27 S 14.885476 5.691795 9.399972 28 Au 12.685057 6.702880 5.482063 29 S 14.097120 6.317616 3.574668 30 S 15.816999 10.155029 10.500214 31 Au 8.422479 5.938525 8.608234 32 S 7.110281 4.753927 10.243962 33 S 6.663945 4.344949 4.868699 34 S 6.812930 15.786906 4.972062 35 Au 10.898371 8.646595 9.445617 36 S 11.146543 7.274790 11.434734 37 Au 9.569677 8.432088 4.706515 38 S 9.565264 7.111251 2.663021 39 Au 7.240046 13.384898 8.640351 40 Au 5.821285 9.371056 5.387417 41 S 4.729340 8.382476 3.486252 42 S 6.848007 14.910785 10.461423 43 Au 5.464673 6.335557 9.704920 44 Au 5.711747 6.374273 4.185364 45 Au 9.015146 15.633434 9.922798 46 Au 9.034095 15.558848 4.255944 47 Au 15.334199 7.934970 9.918134 48 Au 15.362078 8.120630 4.369575 49 Au 10.499863 5.228847 3.724262 50 S 11.535594 3.319813 4.638619 51 Au 11.044890 3.454685 6.931562 52 Au 10.905294 5.260119 10.231425 53 S 10.653459 3.136288 9.225164 54 Au 13.977078 12.748377 3.813326 55 S 15.082746 14.621652 4.717153 56 Au 15.154283 14.171658 7.021031 57 Au 13.569120 13.223368 10.298737 58 S 15.556054 14.050532 9.331135 59 Au 5.704150 12.026111 3.680117 60 S 3.513979 12.066576 4.549894 61 Au 3.842249 12.388051 6.852448 62 Au 5.360220 11.504994 10.174198 63 S 3.679121 12.816318 9.156696 64 Au 10.002479 9.991237 7.080045 65 C 2.966732 8.269735 4.000717 66 C 7.165713 3.529471 3.296904 67 C 3.281055 8.514195 10.865759 68 C 6.649942 3.222726 9.326002 69 C 2.083262 12.015307 9.592645 70 C 2.764527 13.651825 4.002550 71 C 7.735492 10.383872 1.673945 72 C 7.918150 11.538811 12.290722 73 C 5.705472 16.151290 9.724753 74 C 11.994192 16.479130 11.043272 75 C 12.077469 16.926703 3.988427 76 C 5.842999 15.821590 3.410173 77 C 11.601650 11.829282 1.721007 78 C 16.841517 14.512076 4.202093 79 C 15.642088 15.823155 9.804585 80 C 12.283256 10.937506 12.352451 81 C 17.435186 10.538291 9.708400 82 C 14.520668 4.953832 11.046160 83 C 15.050544 4.806084 4.007346 84 C 17.221031 10.754297 3.629339 85 C 10.968235 7.784012 1.688409 86 C 10.552757 1.873005 4.081980 87 C 12.114869 2.150595 9.748934 88 C 9.538578 7.471371 12.304824 89 H 2.471688 7.532135 3.356624 90 H 2.524096 9.263025 3.854747 91 H 2.878155 7.972999 5.051475 92 H 6.265956 3.367828 2.690571 93 H 7.611975 2.561702 3.554487 94 H 7.891315 4.140182 2.747882 95 H 4.145777 8.874956 11.432243 96 H 2.794602 7.689197 11.401698 97 H 2.568480 9.333861 10.719108 98 H 7.528595 2.565633 9.343286 99 H 6.372062 3.445547 8.289892 100 H 5.810993 2.750258 9.852713 101 H 1.976899 12.054638 10.684106 102 H 2.056914 10.978044 9.243287 103 H 1.278423 12.590126 9.118160 104 H 1.742639 13.691789 4.400493 105 H 2.741602 13.655895 2.906328 106 H 3.341887 14.503209 4.373084 107 H 7.410239 9.527734 2.273697 108 H 8.740318 10.193546 1.278011 109 H 7.036313 10.551360 0.845091 110 H 8.253574 12.345561 11.632221 111 H 8.791888 11.046247 12.735407 112 H 7.271014 11.938601 13.081082 113 H 5.719255 17.044660 10.362193 114 H 4.705483 15.700805 9.721967 115 H 5.999924 16.408982 8.701388 116 H 11.501114 17.278222 11.611099 117 H 13.046421 16.740565 10.879657 118 H 11.927565 15.532401 11.589028 119 H 11.823247 17.235196 5.007938 120 H 11.746416 17.686763 3.269508 121 H 13.159460 16.765855 3.906238 122 H 4.793157 15.994127 3.677638 123 H 5.938299 14.878618 2.859540 124 H 6.203783 16.656277 2.796641 125 H 10.958829 11.058145 1.278182 126 H 12.117472 12.378955 0.924054 127 H 10.991347 12.514733 2.317322 128 H 16.877531 14.538530 3.106255 129 H 17.302108 13.592922 4.574183 130 H 17.360888 15.385180 4.615762 131 H 14.763604 16.367908 9.444723 132 H 16.550392 16.247299 9.357354 133 H 15.705785 15.878276 10.898664 134 H 11.411049 10.449134 12.804851 135 H 12.971374 11.278780 13.135551 136 H 12.791474 10.229495 11.689139 137 H 17.566748 11.626323 9.763918 138 H 17.454303 10.214616 8.662075 139 H 18.222524 10.032234 10.280987 140 H 14.185752 3.921972 10.888350 141 H 13.744413 5.517204 11.574082 142 H 15.451624 4.956152 11.627302 143 H 15.375962 4.825493 5.052681 144 H 15.920357 4.754016 3.340211 145 H 14.387684 3.948850 3.838909 146 H 17.834351 11.611493 3.932106 147 H 16.372916 11.096370 3.025345 148 H 17.838772 10.051944 3.055366 149 H 11.849806 7.955989 2.312552 150 H 10.635260 8.733664 1.252673 151 H 11.205753 7.072773 0.887453 152 H 9.519537 1.944339 4.432497 153 H 11.024041 0.971795 4.493903 154 H 10.582167 1.842726 2.986054 155 H 13.045732 2.610734 9.401859 156 H 12.007867 1.147635 9.317150 157 H 12.101343 2.089042 10.844078 158 H 9.520727 8.478490 12.738593 159 H 9.490017 6.719529 13.102702 160 H 8.694096 7.351562 11.618654 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.516E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.218538 Norm of Displacement of Cartesian Coordinates: 0.203428 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 92 -18979.0215207 -0.0000919 0.000502 0.043688 Step 92 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.918507E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.501558E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.436881E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627970Ha -20.4455600Ha 1.46E-02 40.8m 1 Ef -18978.621294Ha -20.4388844Ha 1.14E-02 40.8m 2 Ef -18978.629101Ha -20.4466910Ha 2.50E-03 40.9m 3 Ef -18978.628396Ha -20.4459857Ha 1.22E-03 40.9m 4 Ef -18978.628286Ha -20.4458758Ha 8.34E-04 40.9m 5 Ef -18978.628245Ha -20.4458354Ha 5.61E-04 40.9m 6 Ef -18978.628243Ha -20.4458330Ha 9.10E-05 40.9m 7 Ef -18978.628263Ha -20.4458534Ha 3.81E-05 41.0m 8 Ef -18978.628268Ha -20.4458576Ha 1.88E-05 41.0m 9 Ef -18978.628269Ha -20.4458590Ha 1.06E-05 41.0m 10 Ef -18978.628270Ha -20.4458599Ha 6.23E-06 41.0m 11 Ef -18978.628271Ha -20.4458609Ha 2.52E-06 41.0m 12 Ef -18978.628271Ha -20.4458614Ha 1.10E-06 41.1m 13 Ef -18978.628272Ha -20.4458615Ha 6.56E-07 41.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17079Ha -4.648eV Energy of Lowest Unoccupied Molecular Orbital: -0.11455Ha -3.117eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.737324 18.611792 17.748269 0.000470 0.000224 0.000033 df S 13.175917 19.404180 21.484275 0.000062 0.000420 -0.000109 df Au 16.896350 21.159729 8.916157 0.000431 -0.000212 0.000226 df S 14.790133 22.523095 5.061098 -0.000412 -0.000390 -0.000002 df Au 17.974484 24.303529 13.389524 0.000192 0.000177 -0.000069 df Au 21.978923 26.961192 15.715618 -0.000852 -0.002342 0.000229 df Au 13.277425 25.576231 11.024701 0.000779 -0.003143 -0.000389 df Au 14.669046 15.413593 13.269042 0.000477 0.000066 -0.000615 df Au 10.310470 17.569021 15.506149 0.002290 0.000790 0.000317 df Au 15.982574 10.715564 10.943975 0.001389 0.001151 -0.000392 df Au 23.310913 22.465678 13.500036 -0.000738 -0.000876 -0.000115 df Au 26.925507 20.210996 16.559694 0.002960 0.000161 0.000170 df Au 21.858116 26.362009 10.373423 0.000855 0.002506 -0.000091 df Au 27.518658 20.452003 11.271158 -0.002623 0.000122 -0.000278 df Au 13.562687 20.973429 13.318100 -0.000165 0.000962 -0.000935 df S 7.128611 14.901384 17.414473 -0.000422 0.000001 -0.001025 df S 31.478842 18.719406 9.751316 -0.000057 -0.000391 0.000387 df Au 24.055679 16.972957 13.483799 0.000502 0.000188 -0.000803 df Au 20.119666 21.678782 17.854017 -0.000119 -0.000054 0.000079 df S 22.064752 23.435470 21.623848 0.000750 -0.000896 0.000016 df Au 22.019859 19.564571 9.007713 -0.000042 0.000094 0.000093 df S 24.310072 20.729687 5.192251 -0.000551 0.000242 -0.000157 df Au 24.284099 12.125242 15.712788 -0.001537 0.001663 0.000626 df S 21.273620 28.975003 6.712541 -0.000241 -0.000529 0.000227 df S 21.107259 30.941035 17.773259 -0.000392 -0.000230 -0.000150 df Au 19.780166 13.257276 13.408629 -0.000718 0.000722 0.000240 df S 28.123434 10.757039 17.774763 0.000100 -0.000053 -0.000291 df Au 23.972909 12.669407 10.360767 0.002247 -0.001659 -0.000342 df S 26.638850 11.939327 6.755763 0.000060 -0.000099 0.000072 df S 29.895735 19.193017 19.841119 0.000006 0.000020 -0.000240 df Au 15.910761 11.213745 16.259500 -0.001208 -0.002338 -0.000543 df S 13.434778 8.975250 19.344668 -0.000209 0.000760 0.000246 df S 12.596394 8.210739 9.180301 -0.000208 0.000452 0.000377 df S 12.879674 29.838263 9.400712 0.000298 -0.000182 0.000422 df Au 20.595521 16.335699 17.851793 -0.000221 -0.000026 0.000218 df S 21.059608 13.741146 21.612721 -0.000077 -0.000162 0.000116 df Au 18.085035 15.932138 8.898457 0.000412 -0.000069 -0.000256 df S 18.081107 13.440476 5.033536 0.000200 0.000197 0.000465 df Au 13.681538 25.297122 16.330895 -0.001429 0.002855 0.000126 df Au 11.002977 17.705209 10.182431 -0.002123 -0.000712 0.000084 df S 8.935951 15.847881 6.589125 -0.000027 -0.000063 0.000066 df S 12.924814 28.195642 19.760977 0.000015 0.000040 0.000069 df Au 10.318815 11.960241 18.349310 0.000969 -0.000158 0.000856 df Au 10.793206 12.048589 7.898846 -0.000256 0.000127 -0.000100 df Au 17.024447 29.549766 18.752101 0.000418 -0.000117 0.000356 df Au 17.074814 29.400860 8.047733 0.000027 0.000637 -0.000376 df Au 28.976821 14.997464 18.746571 -0.000347 0.000015 0.000360 df Au 29.029820 15.343049 8.263067 -0.000305 0.000059 -0.000152 df Au 19.849602 9.883788 7.039032 -0.001229 -0.000904 -0.000537 df S 21.804294 6.269432 8.757629 0.000688 0.000282 0.000004 df Au 20.877168 6.531586 13.092132 -0.000037 -0.000013 -0.000119 df Au 20.600870 9.937941 19.333094 0.000911 -0.000002 0.000086 df S 20.133039 5.927249 17.426410 -0.000594 -0.000086 0.000182 df Au 26.413779 24.089387 7.210227 0.000605 -0.000170 -0.000092 df S 28.504280 27.629634 8.915066 -0.000062 0.000049 -0.000063 df Au 28.634244 26.788328 13.270797 -0.000114 0.000188 0.000076 df Au 25.643644 24.981973 19.463635 -0.000639 0.001862 0.000059 df S 29.391742 26.563437 17.636524 0.000317 -0.001204 0.000076 df Au 10.779755 22.727430 6.961616 -0.000234 0.001458 -0.000436 df S 6.636435 22.812271 8.594304 0.000123 -0.000865 0.000353 df Au 7.258393 23.416294 12.946489 0.000166 0.000076 -0.000104 df Au 10.134677 21.745374 19.219453 -0.000609 -0.000947 0.000292 df S 6.948346 24.216880 17.302301 0.000272 0.000456 -0.000111 df Au 18.900742 18.878185 13.383226 -0.000307 -0.000301 0.001106 df C 5.606236 15.636380 7.564093 0.000267 0.000036 -0.000068 df C 13.548193 6.678967 6.207586 0.000150 -0.000397 -0.000112 df C 6.214295 16.090009 20.557771 -0.000662 0.000293 0.000872 df C 12.563998 6.079158 17.615010 -0.000293 -0.000853 -0.000394 df C 3.940944 22.683449 18.118655 -0.000299 0.000338 -0.000143 df C 5.232342 25.814533 7.561348 -0.000041 0.000140 -0.000252 df C 14.613867 19.618831 3.167209 0.000019 0.000027 -0.000029 df C 14.966625 21.818216 23.219844 -0.000127 0.000322 -0.000157 df C 10.774342 30.533952 18.345908 0.000152 -0.000083 0.000012 df C 22.653425 31.126943 20.880393 0.000324 -0.000425 -0.000233 df C 22.828587 31.976283 7.530916 0.000014 0.000072 -0.000015 df C 11.049084 29.903410 6.448056 -0.000103 0.000244 0.000386 df C 21.929174 22.345213 3.254808 0.000713 0.000437 0.000366 df C 31.827777 27.410576 7.947805 -0.000206 0.000051 0.000008 df C 29.541603 29.915670 18.530648 -0.000021 0.000214 -0.000159 df C 23.224227 20.657619 23.347575 -0.000707 0.000365 0.000387 df C 32.949096 19.919981 18.337614 0.000220 -0.000070 -0.000102 df C 27.432152 9.368940 20.887681 0.000037 -0.000277 -0.000064 df C 28.439701 9.082031 7.574282 -0.000144 0.000071 0.000093 df C 32.541325 20.318184 6.853829 -0.000129 0.000084 -0.000081 df C 20.729806 14.716152 3.187761 0.000287 0.000224 -0.000096 df C 19.930670 3.542122 7.713042 -0.000056 0.000172 -0.000076 df C 22.897680 4.074945 18.418149 0.000194 -0.000350 -0.000164 df C 18.023473 14.116485 23.258110 -0.000392 0.000113 0.000059 df H 4.667740 14.245410 6.345685 -0.000005 0.000002 0.000026 df H 4.770950 17.514447 7.291868 -0.000045 0.000002 -0.000026 df H 5.439764 15.072482 9.548988 -0.000024 -0.000017 0.000004 df H 11.848442 6.374094 5.060313 0.000026 0.000085 0.000001 df H 14.393878 4.850073 6.690106 -0.000094 0.000040 0.000023 df H 14.917336 7.836961 5.171888 -0.000057 0.000083 -0.000010 df H 7.854919 16.772582 21.617237 0.000067 0.000102 -0.000106 df H 5.300466 14.533084 21.578146 0.000234 -0.000067 0.000034 df H 4.866849 17.639387 20.286788 0.000083 -0.000107 -0.000074 df H 14.227200 4.841073 17.643750 0.000052 0.000096 -0.000010 df H 12.031813 6.498078 15.658608 0.000092 0.000047 -0.000007 df H 10.984998 5.183830 18.617994 0.000021 0.000056 0.000041 df H 3.732539 22.756362 20.180745 0.000189 -0.000211 0.000033 df H 3.906424 20.722125 17.460431 0.000051 -0.000054 0.000085 df H 2.415077 23.758357 17.216817 0.000047 -0.000031 0.000069 df H 3.299504 25.896465 8.307850 -0.000012 0.000034 0.000048 df H 5.193972 25.824843 5.489621 0.000045 -0.000071 0.000092 df H 6.327524 27.418931 8.265626 -0.000008 -0.000046 0.000048 df H 13.995688 18.003337 4.301844 0.000065 -0.000031 -0.000021 df H 16.513577 19.256163 2.423019 -0.000005 -0.000033 0.000105 df H 13.294592 19.937532 1.600009 -0.000063 -0.000077 0.000009 df H 15.603920 23.336981 21.969863 0.000075 -0.000130 -0.000002 df H 16.616564 20.888351 24.064451 0.000008 -0.000001 0.000035 df H 13.745726 22.581027 24.711496 0.000076 -0.000143 0.000104 df H 10.799587 32.230831 19.538018 -0.000023 0.000026 0.000050 df H 8.882947 29.686162 18.341563 -0.000020 0.000017 0.000014 df H 11.337117 31.006154 16.410455 -0.000051 -0.000030 -0.000034 df H 21.724473 32.639434 21.953157 -0.000040 -0.000001 0.000073 df H 24.643452 31.616303 20.575970 -0.000045 0.000255 0.000009 df H 22.517341 29.338346 21.911045 -0.000202 0.000133 0.000106 df H 22.350175 32.565076 9.456130 -0.000052 0.000024 -0.000029 df H 22.205269 33.410376 6.168726 -0.000024 0.000017 0.000019 df H 24.872681 31.668928 7.375270 0.000024 0.000019 -0.000019 df H 9.063964 30.225750 6.950733 0.000038 -0.000049 -0.000001 df H 11.234045 28.122312 5.406667 0.000035 0.000084 -0.000110 df H 11.730499 31.481832 5.289412 0.000180 -0.000207 -0.000143 df H 20.717603 20.884782 2.418447 -0.000187 -0.000044 -0.000093 df H 22.901583 23.384044 1.747449 -0.000020 -0.000230 -0.000136 df H 20.769939 23.636669 4.380335 -0.000271 -0.000262 0.000009 df H 31.898778 27.454390 5.876914 0.000015 0.000009 0.000002 df H 32.692491 25.672797 8.656106 0.000017 -0.000031 -0.000025 df H 32.815316 29.059097 8.725123 0.000001 -0.000014 0.000013 df H 27.876606 30.937330 17.850944 -0.000012 -0.000109 0.000121 df H 31.254505 30.722565 17.684177 0.000004 0.000039 -0.000000 df H 29.661614 30.020440 20.598053 0.000023 -0.000029 0.000011 df H 21.579231 19.733186 24.206698 0.000057 -0.000034 -0.000245 df H 24.530160 21.304037 24.821549 0.000298 -0.000038 -0.000185 df H 24.181594 19.321633 22.089821 0.000156 -0.000097 0.000003 df H 33.194160 21.976663 18.439492 -0.000008 -0.000004 0.000069 df H 32.981991 19.306089 16.360912 -0.000068 0.000083 0.000011 df H 34.440484 18.967469 19.417944 -0.000027 0.000039 0.000037 df H 26.791104 7.421429 20.592947 -0.000031 -0.000000 0.000009 df H 25.971156 10.441012 21.886252 0.000036 0.000055 0.000016 df H 29.192457 9.369894 21.983960 -0.000025 0.000145 0.000076 df H 29.056075 9.120220 9.549199 0.000060 0.000040 -0.000038 df H 30.082798 8.982029 6.312760 0.000005 0.000003 0.000015 df H 27.186395 7.462225 7.257907 0.000025 0.000037 -0.000108 df H 33.703856 21.936401 7.423305 -0.000047 0.000095 -0.000064 df H 30.937737 20.966436 5.714653 0.000013 -0.000096 -0.000086 df H 33.704655 18.987716 5.769039 0.000128 0.000008 0.000009 df H 22.400173 15.033540 4.363556 -0.000099 -0.000058 -0.000080 df H 20.099559 16.514416 2.373550 0.000005 -0.000011 0.000074 df H 21.169988 13.376509 1.667734 0.000050 -0.000033 0.000017 df H 17.981935 3.686380 8.384129 0.000063 -0.000010 0.000045 df H 20.817206 1.835878 8.489560 0.000000 -0.000009 -0.000008 df H 19.979079 3.483923 5.642027 0.000105 -0.000052 0.000023 df H 24.655184 4.945833 17.759235 -0.000016 0.000076 0.000085 df H 22.701534 2.175189 17.610689 -0.000118 0.000069 0.000080 df H 22.877150 3.964781 20.488391 0.000027 0.000085 -0.000006 df H 17.992529 16.019399 24.078784 0.000014 -0.000006 -0.000008 df H 17.930206 12.695816 24.765926 0.000040 0.000031 0.000066 df H 16.425517 13.892986 21.963192 0.000064 -0.000041 -0.000002 df binding energy -20.8391960Ha -567.06362eV -13077.054kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.9531546Ha Electrostatic = -0.1414038Ha Exchange-correlation = 7.3427746Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933345Ha ===================== Total DFT-D energy = -18979.0216061Ha Total Energy Binding E Time Iter Ef -18979.021606Ha -20.8391960Ha 41.2m 15 Df binding energy extrapolated to T=0K -20.8391960 Ha -567.06362 eV Evaluating last optimization step: Predicted energy change = -0.516E-04 Ha Actual energy change = -0.853E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.327833 9.848936 9.391979 2 S 6.972395 10.268250 11.368989 3 Au 8.941163 11.197247 4.718227 4 S 7.826601 11.918708 2.678218 5 Au 9.511687 12.860873 7.085431 6 Au 11.630745 14.267248 8.316347 7 Au 7.026110 13.534359 5.834020 8 Au 7.762525 8.156522 7.021674 9 Au 5.456066 9.297125 8.205501 10 Au 8.457614 5.670432 5.791302 11 Au 12.335604 11.888325 7.143912 12 Au 14.248365 10.695198 8.763013 13 Au 11.566817 13.950175 5.489379 14 Au 14.562247 10.822734 5.964440 15 Au 7.177065 11.098661 7.047635 16 S 3.772298 7.885473 9.215342 17 S 16.657886 9.905883 5.160174 18 Au 12.729717 8.981702 7.135319 19 Au 10.646869 11.471918 9.447939 20 S 11.676164 12.401516 11.442848 21 Au 11.652408 10.353125 4.766677 22 S 12.864336 10.969678 2.747621 23 Au 12.850592 6.416402 8.314849 24 S 11.257515 15.332911 3.552124 25 S 11.169480 16.373291 9.405204 26 Au 10.467213 7.015448 7.095541 27 S 14.882280 5.692380 9.405999 28 Au 12.685917 6.704361 5.482682 29 S 14.096672 6.318020 3.574996 30 S 15.820142 10.156507 10.499468 31 Au 8.419612 5.934058 8.604157 32 S 7.109378 4.749498 10.236758 33 S 6.665724 4.344936 4.858006 34 S 6.815630 15.789729 4.974643 35 Au 10.898681 8.644480 9.446762 36 S 11.144265 7.271501 11.436960 37 Au 9.570189 8.430924 4.708861 38 S 9.568110 7.112393 2.663633 39 Au 7.239958 13.386661 8.641937 40 Au 5.822525 9.369193 5.388310 41 S 4.728702 8.386338 3.486815 42 S 6.839517 14.920491 10.457059 43 Au 5.460482 6.329087 9.710037 44 Au 5.711518 6.375839 4.179889 45 Au 9.008949 15.637063 9.923185 46 Au 9.035602 15.558265 4.258677 47 Au 15.333873 7.936316 9.920258 48 Au 15.361919 8.119192 4.372627 49 Au 10.503957 5.230275 3.724895 50 S 11.538336 3.317641 4.634337 51 Au 11.047722 3.456366 6.928058 52 Au 10.901511 5.258932 10.230633 53 S 10.653945 3.136565 9.221659 54 Au 13.977570 12.747555 3.815488 55 S 15.083816 14.620973 4.717650 56 Au 15.152589 14.175773 7.022603 57 Au 13.570032 13.219891 10.299712 58 S 15.553440 14.056765 9.332847 59 Au 5.704401 12.026838 3.683928 60 S 3.511850 12.071734 4.547910 61 Au 3.840976 12.391369 6.850987 62 Au 5.363040 11.507156 10.170497 63 S 3.676907 12.815021 9.155983 64 Au 10.001842 9.989905 7.082098 65 C 2.966692 8.274416 4.002746 66 C 7.169395 3.534357 3.284913 67 C 3.288464 8.514466 10.878704 68 C 6.648581 3.216952 9.321462 69 C 2.085458 12.003564 9.587979 70 C 2.768836 13.660462 4.001293 71 C 7.733325 10.381838 1.676015 72 C 7.919997 11.545703 12.287412 73 C 5.701536 16.157872 9.708237 74 C 11.987676 16.471669 11.049428 75 C 12.080368 16.921120 3.985189 76 C 5.846923 15.824203 3.412165 77 C 11.604419 11.824577 1.722370 78 C 16.842534 14.505052 4.205797 79 C 15.632743 15.830691 9.805996 80 C 12.289732 10.931541 12.355005 81 C 17.435911 10.541200 9.703847 82 C 14.516469 4.957830 11.053285 83 C 15.049642 4.806004 4.008137 84 C 17.220127 10.751920 3.626890 85 C 10.969741 7.787452 1.686891 86 C 10.546856 1.874410 4.081566 87 C 12.116931 2.156368 9.746465 88 C 9.537611 7.470122 12.307662 89 H 2.470062 7.538346 3.357992 90 H 2.524678 9.268246 3.858690 91 H 2.878599 7.976014 5.053107 92 H 6.269925 3.373026 2.677802 93 H 7.616912 2.566548 3.540252 94 H 7.893914 4.147141 2.736845 95 H 4.156644 8.875668 11.439349 96 H 2.804886 7.690577 11.418663 97 H 2.575426 9.334362 10.735306 98 H 7.528710 2.561786 9.336670 99 H 6.366961 3.438635 8.286178 100 H 5.813011 2.743165 9.852218 101 H 1.975175 12.042148 10.679190 102 H 2.067191 10.965676 9.239662 103 H 1.278004 12.572381 9.110747 104 H 1.746022 13.703819 4.396325 105 H 2.748532 13.665918 2.904982 106 H 3.348382 14.509474 4.373981 107 H 7.406199 9.526956 2.276438 108 H 8.738608 10.189922 1.282207 109 H 7.035195 10.550488 0.846688 110 H 8.257239 12.349399 11.625951 111 H 8.793107 11.053639 12.734359 112 H 7.273925 11.949365 13.076761 113 H 5.714895 17.055821 10.339074 114 H 4.700653 15.709240 9.705937 115 H 5.999344 16.407750 8.684039 116 H 11.496096 17.272044 11.617110 117 H 13.040753 16.730627 10.888334 118 H 11.915664 15.525184 11.594826 119 H 11.827204 17.232696 5.003968 120 H 11.750522 17.680009 3.264349 121 H 13.162056 16.758475 3.902825 122 H 4.796443 15.994778 3.678170 123 H 5.944801 14.881686 2.861085 124 H 6.207513 16.659468 2.799036 125 H 10.963283 11.051751 1.279787 126 H 12.118996 12.374303 0.924710 127 H 10.990979 12.507986 2.317974 128 H 16.880106 14.528238 3.109929 129 H 17.300121 13.585459 4.580614 130 H 17.365118 15.377412 4.617136 131 H 14.751665 16.371330 9.446313 132 H 16.539172 16.257681 9.358063 133 H 15.696250 15.886133 10.900020 134 H 11.419237 10.442352 12.809633 135 H 12.980801 11.273611 13.134998 136 H 12.796348 10.224568 11.689430 137 H 17.565593 11.629549 9.757759 138 H 17.453318 10.216342 8.657822 139 H 18.225120 10.037152 10.275534 140 H 14.177242 3.927251 10.897318 141 H 13.743344 5.525146 11.581706 142 H 15.447983 4.958334 11.633411 143 H 15.375813 4.826213 5.053219 144 H 15.919131 4.753085 3.340569 145 H 14.386421 3.948840 3.840719 146 H 17.835313 11.608243 3.928244 147 H 16.371545 11.094960 3.024064 148 H 17.835735 10.047867 3.052844 149 H 11.853661 7.955407 2.309094 150 H 10.636228 8.739053 1.256029 151 H 11.202675 7.078544 0.882527 152 H 9.515630 1.950748 4.436690 153 H 11.015991 0.971505 4.492482 154 H 10.572473 1.843613 2.985632 155 H 13.046962 2.617222 9.397782 156 H 12.013134 1.151060 9.319176 157 H 12.106066 2.098072 10.841989 158 H 9.521236 8.477101 12.741944 159 H 9.488257 6.718337 13.105564 160 H 8.692009 7.351852 11.622421 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.422E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.190878 Norm of Displacement of Cartesian Coordinates: 0.179041 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 93 -18979.0216061 -0.0000853 0.000487 0.041067 Step 93 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.853481E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.487019E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.410673E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628117Ha -20.4457068Ha 1.46E-02 41.2m 1 Ef -18978.621385Ha -20.4389748Ha 1.14E-02 41.3m 2 Ef -18978.629190Ha -20.4467804Ha 2.50E-03 41.3m 3 Ef -18978.628481Ha -20.4460709Ha 1.22E-03 41.3m 4 Ef -18978.628372Ha -20.4459617Ha 8.36E-04 41.3m 5 Ef -18978.628332Ha -20.4459217Ha 5.65E-04 41.3m 6 Ef -18978.628330Ha -20.4459196Ha 9.10E-05 41.4m 7 Ef -18978.628350Ha -20.4459401Ha 3.80E-05 41.4m 8 Ef -18978.628354Ha -20.4459442Ha 1.86E-05 41.4m 9 Ef -18978.628356Ha -20.4459456Ha 1.06E-05 41.4m 10 Ef -18978.628357Ha -20.4459466Ha 5.96E-06 41.4m 11 Ef -18978.628358Ha -20.4459476Ha 2.47E-06 41.5m 12 Ef -18978.628358Ha -20.4459481Ha 1.06E-06 41.5m 13 Ef -18978.628358Ha -20.4459483Ha 6.34E-07 41.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17074Ha -4.646eV Energy of Lowest Unoccupied Molecular Orbital: -0.11461Ha -3.119eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.737310 18.608826 17.750519 0.000525 0.000216 0.000014 df S 13.177473 19.410260 21.487648 -0.000037 0.000520 0.000031 df Au 16.894813 21.157768 8.922198 0.000436 -0.000163 0.000264 df S 14.791454 22.521205 5.066271 -0.000373 -0.000346 0.000081 df Au 17.971848 24.299173 13.394280 0.000131 0.000155 -0.000111 df Au 21.974260 26.958303 15.722369 -0.000839 -0.002310 0.000216 df Au 13.277235 25.579092 11.029115 0.000775 -0.003052 -0.000338 df Au 14.673202 15.411444 13.268072 0.000710 0.000088 -0.000755 df Au 10.309642 17.558581 15.509130 0.002374 0.000910 0.000217 df Au 15.982850 10.712873 10.938333 0.001412 0.001112 -0.000378 df Au 23.312240 22.465186 13.504776 -0.000673 -0.000839 -0.000108 df Au 26.922398 20.207444 16.565735 0.002908 0.000101 0.000375 df Au 21.855728 26.360947 10.380234 0.000846 0.002580 -0.000091 df Au 27.518436 20.450084 11.273597 -0.002632 0.000136 -0.000347 df Au 13.554938 20.973451 13.323517 -0.000293 0.001008 -0.000912 df S 7.122896 14.896930 17.429090 -0.000840 0.000040 -0.000553 df S 31.479706 18.721357 9.750351 -0.000059 -0.000235 0.000129 df Au 24.054023 16.972222 13.486376 0.000436 0.000235 -0.000863 df Au 20.121765 21.674044 17.858316 -0.000103 -0.000083 0.000068 df S 22.069940 23.424024 21.630153 0.000648 -0.000794 -0.000064 df Au 22.020032 19.562953 9.011960 -0.000068 0.000054 0.000123 df S 24.314288 20.723895 5.196260 -0.000576 0.000294 -0.000272 df Au 24.281970 12.122940 15.716845 -0.001525 0.001579 0.000718 df S 21.274758 28.967732 6.715042 -0.000356 -0.000461 0.000301 df S 21.101680 30.936590 17.782309 -0.000423 -0.000250 -0.000134 df Au 19.780785 13.249883 13.408101 -0.000641 0.000609 0.000100 df S 28.118963 10.758330 17.783121 0.000038 -0.000096 -0.000221 df Au 23.974145 12.672220 10.361935 0.002245 -0.001621 -0.000396 df S 26.639065 11.941101 6.756745 -0.000123 0.000076 -0.000011 df S 29.901309 19.194664 19.840403 0.000041 0.000016 -0.000331 df Au 15.906982 11.206105 16.254291 -0.001341 -0.002490 -0.000306 df S 13.432106 8.968217 19.333681 -0.000137 0.000741 -0.000299 df S 12.600807 8.211059 9.161232 -0.000161 0.000327 0.000237 df S 12.883581 29.840637 9.400838 0.000466 -0.000113 0.000381 df Au 20.596304 16.333202 17.853772 -0.000162 0.000138 0.000232 df S 21.056345 13.737974 21.616124 -0.000295 -0.000206 0.000251 df Au 18.085128 15.931460 8.902443 0.000314 -0.000050 -0.000080 df S 18.087370 13.444896 5.034001 0.000203 0.000163 0.000506 df Au 13.680582 25.298604 16.333059 -0.001364 0.002710 -0.000017 df Au 11.005041 17.701376 10.184104 -0.002146 -0.000841 -0.000098 df S 8.934346 15.853524 6.590527 0.000035 0.000011 0.000163 df S 12.909829 28.211196 19.751671 0.000062 0.000180 0.000092 df Au 10.309732 11.949688 18.356206 0.000941 -0.000301 0.001085 df Au 10.795539 12.052078 7.890550 -0.000186 0.000128 -0.000123 df Au 17.013856 29.555346 18.752188 0.000363 -0.000132 0.000388 df Au 17.077429 29.398748 8.049613 0.000001 0.000588 -0.000367 df Au 28.975930 14.999996 18.747820 -0.000388 0.000081 0.000337 df Au 29.032750 15.340268 8.269151 -0.000295 -0.000148 0.000016 df Au 19.858073 9.889546 7.040507 -0.001231 -0.000845 -0.000381 df S 21.808428 6.270412 8.755137 0.000861 0.000352 -0.000042 df Au 20.880934 6.539288 13.089928 -0.000057 0.000040 -0.000072 df Au 20.594343 9.938696 19.331837 0.000870 -0.000079 -0.000028 df S 20.133048 5.930322 17.422788 -0.000344 -0.000131 0.000279 df Au 26.414530 24.086321 7.212593 0.000618 -0.000152 -0.000078 df S 28.505609 27.626833 8.914984 -0.000062 0.000012 -0.000132 df Au 28.629479 26.793339 13.272264 -0.000111 0.000202 0.000054 df Au 25.644284 24.975387 19.465762 -0.000622 0.001606 0.000044 df S 29.385676 26.574105 17.638227 0.000306 -0.001228 0.000026 df Au 10.781400 22.726987 6.967780 -0.000120 0.001361 -0.000324 df S 6.634053 22.818835 8.591668 0.000040 -0.000912 0.000174 df Au 7.255674 23.420154 12.945106 0.000148 0.000138 -0.000033 df Au 10.141027 21.747003 19.212534 -0.000420 -0.000911 0.000179 df S 6.945909 24.213003 17.302284 0.000208 0.000457 -0.000016 df Au 18.899761 18.875798 13.386961 -0.000353 -0.000358 0.001097 df C 5.605758 15.642096 7.570214 0.000265 0.000103 -0.000061 df C 13.556300 6.692336 6.184539 0.000134 -0.000205 0.000095 df C 6.224891 16.087631 20.573013 -0.000296 0.000008 0.000494 df C 12.557691 6.072373 17.609792 -0.000236 -0.000585 -0.000281 df C 3.944089 22.666463 18.112589 -0.000120 0.000268 -0.000145 df C 5.236743 25.825658 7.562856 -0.000081 0.000149 -0.000033 df C 14.609695 19.620301 3.165710 -0.000086 -0.000154 -0.000307 df C 14.969761 21.826955 23.216625 -0.000250 0.000149 -0.000226 df C 10.767826 30.544871 18.315741 0.000153 -0.000030 -0.000004 df C 22.643444 31.114099 20.892053 0.000355 -0.000409 -0.000275 df C 22.836663 31.965887 7.529522 0.000007 -0.000050 0.000017 df C 11.052981 29.900176 6.447762 -0.000104 0.000161 0.000372 df C 21.932560 22.335551 3.258074 0.000780 0.000291 0.000331 df C 31.829859 27.398562 7.954234 -0.000312 0.000032 0.000107 df C 29.526417 29.928393 18.530130 0.000142 0.000438 -0.000063 df C 23.238237 20.645633 23.349727 -0.000439 0.000159 0.000473 df C 32.949436 19.921664 18.327487 0.000167 -0.000024 0.000025 df C 27.426663 9.375901 20.897793 0.000083 -0.000291 -0.000097 df C 28.437094 9.081252 7.576305 -0.000066 0.000056 0.000098 df C 32.542903 20.317016 6.851945 0.000012 0.000074 -0.000130 df C 20.731838 14.723824 3.182974 0.000353 0.000306 -0.000311 df C 19.920980 3.548155 7.717884 -0.000191 0.000056 -0.000141 df C 22.900165 4.088004 18.417009 -0.000302 0.000055 -0.000340 df C 18.023731 14.114952 23.263769 -0.000054 0.000019 -0.000020 df H 4.664306 14.253331 6.351366 -0.000040 -0.000015 0.000003 df H 4.771261 17.520984 7.301735 -0.000045 -0.000020 -0.000019 df H 5.442037 15.075729 9.554664 -0.000033 -0.000012 0.000022 df H 11.857360 6.387938 5.035441 -0.000034 0.000078 -0.000059 df H 14.405414 4.863088 6.660498 -0.000049 0.000003 0.000054 df H 14.923656 7.855077 5.151965 -0.000076 0.000040 -0.000036 df H 7.869711 16.768865 21.626431 0.000002 0.000102 -0.000120 df H 5.312063 14.533508 21.598384 0.000209 -0.000025 0.000009 df H 4.877737 17.638781 20.308039 0.000002 -0.000067 -0.000065 df H 14.221051 4.834342 17.634198 0.000021 0.000067 0.000029 df H 12.018258 6.488919 15.654940 0.000089 0.000056 0.000020 df H 10.983476 5.176191 18.619469 0.000049 0.000028 0.000065 df H 3.727011 22.740834 20.173904 0.000086 -0.000196 0.000065 df H 3.919087 20.704377 17.456093 0.000023 -0.000044 0.000082 df H 2.416373 23.734119 17.204894 0.000038 -0.000002 0.000019 df H 3.302675 25.909296 8.305597 0.000006 0.000032 -0.000018 df H 5.200952 25.840605 5.490857 0.000015 -0.000054 0.000028 df H 6.333353 27.427448 8.271058 0.000019 0.000006 0.000012 df H 13.986269 18.005208 4.297942 0.000060 0.000023 0.000024 df H 16.509349 19.254668 2.422947 0.000015 -0.000021 0.000122 df H 13.292462 19.946946 1.598755 -0.000027 -0.000041 0.000057 df H 15.609820 23.341466 21.962380 0.000105 -0.000034 -0.000034 df H 16.618424 20.898239 24.065580 0.000053 -0.000013 0.000076 df H 13.749192 22.596965 24.705028 0.000090 -0.000115 0.000132 df H 10.792359 32.249084 19.496951 -0.000016 -0.000006 0.000004 df H 8.874925 29.700318 18.310876 -0.000041 0.000016 0.000032 df H 11.337874 31.004373 16.379591 -0.000033 -0.000028 0.000021 df H 21.718120 32.628382 21.965656 -0.000019 0.000038 0.000111 df H 24.635335 31.596976 20.591017 -0.000082 0.000228 0.000003 df H 22.499810 29.324368 21.919808 -0.000209 0.000105 0.000077 df H 22.360149 32.558257 9.454042 -0.000028 0.000005 -0.000021 df H 22.217336 33.399789 6.165152 0.000007 0.000028 -0.000021 df H 24.879927 31.653470 7.374157 0.000008 0.000036 -0.000007 df H 9.067166 30.219450 6.949731 0.000007 -0.000041 -0.000016 df H 11.241665 28.117772 5.409053 0.000046 0.000007 -0.000070 df H 11.731064 31.479594 5.288099 0.000150 -0.000094 -0.000157 df H 20.723419 20.872846 2.422733 -0.000118 -0.000044 -0.000025 df H 22.902703 23.376317 1.750592 -0.000037 -0.000198 -0.000126 df H 20.771608 23.625425 4.383915 -0.000264 -0.000236 0.000062 df H 31.903889 27.436719 5.883308 0.000009 0.000012 0.000009 df H 32.689972 25.660669 8.667817 0.000012 -0.000033 -0.000041 df H 32.821394 29.046549 8.727840 0.000070 -0.000014 -0.000009 df H 27.858693 30.945131 17.849316 -0.000048 -0.000078 0.000112 df H 31.237131 30.737318 17.681810 -0.000045 -0.000033 -0.000019 df H 29.646261 30.035315 20.597334 -0.000014 -0.000016 -0.000012 df H 21.597249 19.718221 24.213691 0.000056 -0.000042 -0.000172 df H 24.546592 21.294332 24.820202 0.000199 -0.000011 -0.000207 df H 24.193357 19.313395 22.086873 0.000092 0.000002 -0.000008 df H 33.193638 21.978657 18.425307 -0.000021 -0.000002 0.000023 df H 32.977549 19.304918 16.351453 -0.000066 0.000048 -0.000012 df H 34.444549 18.971233 19.404456 -0.000033 0.000019 0.000019 df H 26.778752 7.430560 20.605340 -0.000020 0.000041 -0.000018 df H 25.970774 10.453572 21.897942 0.000034 0.000040 0.000047 df H 29.188464 9.372247 21.991404 -0.000070 0.000161 0.000040 df H 29.053318 9.119908 9.551287 0.000044 0.000024 -0.000018 df H 30.080085 8.978725 6.314736 0.000026 -0.000011 0.000004 df H 27.182041 7.462362 7.261643 0.000017 0.000004 -0.000063 df H 33.709281 21.932141 7.421874 -0.000072 0.000056 -0.000008 df H 30.939420 20.969200 5.714794 -0.000008 -0.000092 -0.000053 df H 33.702089 18.983877 5.766425 0.000078 0.000026 0.000057 df H 22.406566 15.037069 4.354565 0.000026 -0.000065 0.000014 df H 20.099521 16.524031 2.374728 -0.000026 -0.000001 0.000053 df H 21.164424 13.386980 1.658390 -0.000026 -0.000020 0.000008 df H 17.975146 3.700836 8.395418 0.000051 -0.000015 0.000047 df H 20.804022 1.839666 8.493787 0.000018 -0.000030 0.000036 df H 19.963121 3.488568 5.646829 0.000109 -0.000030 0.000030 df H 24.656426 4.960213 17.756001 0.000032 0.000035 0.000098 df H 22.711241 2.184550 17.615758 -0.000014 -0.000037 0.000104 df H 22.882923 3.981753 20.487764 0.000105 0.000052 0.000064 df H 17.994760 16.017271 24.086168 0.000003 0.000013 0.000002 df H 17.929960 12.693502 24.770791 0.000026 0.000046 0.000052 df H 16.423028 13.894334 21.971322 -0.000012 -0.000034 0.000004 df binding energy -20.8392646Ha -567.06548eV -13077.097kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -32.9864454Ha Electrostatic = -0.1087571Ha Exchange-correlation = 7.3433320Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933163Ha ===================== Total DFT-D energy = -18979.0216746Ha Total Energy Binding E Time Iter Ef -18979.021675Ha -20.8392646Ha 41.6m 15 Df binding energy extrapolated to T=0K -20.8392646 Ha -567.06548 eV Evaluating last optimization step: Predicted energy change = -0.422E-04 Ha Actual energy change = -0.686E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.327826 9.847367 9.393170 2 S 6.973218 10.271467 11.370774 3 Au 8.940350 11.196209 4.721424 4 S 7.827300 11.917708 2.680955 5 Au 9.510292 12.858568 7.087948 6 Au 11.628277 14.265720 8.319919 7 Au 7.026010 13.535873 5.836357 8 Au 7.764724 8.155385 7.021161 9 Au 5.455628 9.291601 8.207078 10 Au 8.457760 5.669008 5.788316 11 Au 12.336306 11.888064 7.146420 12 Au 14.246719 10.693319 8.766209 13 Au 11.565553 13.949612 5.492983 14 Au 14.562129 10.821718 5.965731 15 Au 7.172964 11.098672 7.050502 16 S 3.769274 7.883116 9.223077 17 S 16.658343 9.906915 5.159663 18 Au 12.728841 8.981313 7.136683 19 Au 10.647979 11.469410 9.450214 20 S 11.678909 12.395460 11.446184 21 Au 11.652499 10.352269 4.768924 22 S 12.866567 10.966613 2.749743 23 Au 12.849465 6.415184 8.316996 24 S 11.258117 15.329064 3.553447 25 S 11.166528 16.370938 9.409992 26 Au 10.467540 7.011536 7.095262 27 S 14.879915 5.693063 9.410422 28 Au 12.686571 6.705850 5.483300 29 S 14.096786 6.318958 3.575515 30 S 15.823091 10.157379 10.499089 31 Au 8.417613 5.930016 8.601400 32 S 7.107964 4.745776 10.230943 33 S 6.668060 4.345105 4.847915 34 S 6.817697 15.790985 4.974709 35 Au 10.899095 8.643159 9.447809 36 S 11.142538 7.269823 11.438760 37 Au 9.570237 8.430566 4.710970 38 S 9.571424 7.114732 2.663879 39 Au 7.239452 13.387445 8.643082 40 Au 5.823617 9.367165 5.389196 41 S 4.727852 8.389324 3.487557 42 S 6.831587 14.928722 10.452134 43 Au 5.455675 6.323503 9.713686 44 Au 5.712753 6.377685 4.175499 45 Au 9.003345 15.640015 9.923230 46 Au 9.036986 15.557148 4.259672 47 Au 15.333402 7.937656 9.920919 48 Au 15.363470 8.117720 4.375846 49 Au 10.508440 5.233322 3.725676 50 S 11.540523 3.318159 4.633019 51 Au 11.049714 3.460442 6.926891 52 Au 10.898057 5.259331 10.229967 53 S 10.653950 3.138191 9.219742 54 Au 13.977967 12.745932 3.816740 55 S 15.084519 14.619491 4.717606 56 Au 15.150068 14.178424 7.023380 57 Au 13.570371 13.216406 10.300838 58 S 15.550230 14.062411 9.333748 59 Au 5.705271 12.026604 3.687190 60 S 3.510590 12.075207 4.546515 61 Au 3.839537 12.393412 6.850255 62 Au 5.366400 11.508018 10.166835 63 S 3.675617 12.812969 9.155974 64 Au 10.001323 9.988642 7.084075 65 C 2.966439 8.277441 4.005985 66 C 7.173685 3.541432 3.272717 67 C 3.294070 8.513208 10.886770 68 C 6.645244 3.213361 9.318701 69 C 2.087122 11.994576 9.584769 70 C 2.771165 13.666350 4.002091 71 C 7.731118 10.382616 1.675221 72 C 7.921656 11.550327 12.285709 73 C 5.698088 16.163650 9.692273 74 C 11.982395 16.464872 11.055598 75 C 12.084642 16.915619 3.984451 76 C 5.848986 15.822492 3.412009 77 C 11.606211 11.819465 1.724099 78 C 16.843636 14.498695 4.209200 79 C 15.624707 15.837423 9.805723 80 C 12.297145 10.925198 12.356143 81 C 17.436091 10.542091 9.698489 82 C 14.513565 4.961513 11.058636 83 C 15.048262 4.805592 4.009208 84 C 17.220962 10.751302 3.625893 85 C 10.970816 7.791512 1.684357 86 C 10.541729 1.877603 4.084128 87 C 12.118245 2.163279 9.745861 88 C 9.537748 7.469311 12.310657 89 H 2.468245 7.542538 3.360998 90 H 2.524843 9.271705 3.863912 91 H 2.879802 7.977732 5.056111 92 H 6.274645 3.380351 2.664641 93 H 7.623017 2.573435 3.524584 94 H 7.897259 4.156728 2.726302 95 H 4.164472 8.873701 11.444214 96 H 2.811023 7.690801 11.429372 97 H 2.581187 9.334041 10.746551 98 H 7.525456 2.558224 9.331616 99 H 6.359788 3.433788 8.284238 100 H 5.812205 2.739122 9.852999 101 H 1.972249 12.033931 10.675570 102 H 2.073892 10.956284 9.237367 103 H 1.278690 12.559555 9.104438 104 H 1.747700 13.710609 4.395133 105 H 2.752225 13.674259 2.905636 106 H 3.351466 14.513980 4.376855 107 H 7.401215 9.527946 2.274373 108 H 8.736371 10.189132 1.282168 109 H 7.034068 10.555469 0.846025 110 H 8.260361 12.351772 11.621991 111 H 8.794091 11.058872 12.734956 112 H 7.275759 11.957799 13.073338 113 H 5.711070 17.065480 10.317342 114 H 4.696408 15.716731 9.689698 115 H 5.999744 16.406808 8.667706 116 H 11.492734 17.266196 11.623725 117 H 13.036458 16.720400 10.896297 118 H 11.906387 15.517787 11.599463 119 H 11.832481 17.229088 5.002863 120 H 11.756908 17.674407 3.262458 121 H 13.165891 16.750295 3.902236 122 H 4.798138 15.991444 3.677639 123 H 5.948833 14.879284 2.862348 124 H 6.207812 16.658284 2.798342 125 H 10.966361 11.045435 1.282055 126 H 12.119589 12.370214 0.926373 127 H 10.991862 12.502037 2.319868 128 H 16.882811 14.518887 3.113313 129 H 17.298788 13.579041 4.586811 130 H 17.368334 15.370772 4.618574 131 H 14.742185 16.375458 9.445451 132 H 16.529978 16.265488 9.356811 133 H 15.688126 15.894004 10.899640 134 H 11.428772 10.434433 12.813333 135 H 12.989497 11.268475 13.134285 136 H 12.802573 10.220208 11.687870 137 H 17.565317 11.630604 9.750253 138 H 17.450967 10.215723 8.652816 139 H 18.227270 10.039144 10.268396 140 H 14.170705 3.932083 10.903876 141 H 13.743142 5.531792 11.587892 142 H 15.445870 4.959580 11.637350 143 H 15.374354 4.826048 5.054323 144 H 15.917696 4.751337 3.341615 145 H 14.384117 3.948912 3.842696 146 H 17.838183 11.605989 3.927486 147 H 16.372436 11.096423 3.024139 148 H 17.834377 10.045835 3.051460 149 H 11.857044 7.957274 2.304337 150 H 10.636209 8.744141 1.256652 151 H 11.199731 7.084085 0.877582 152 H 9.512038 1.958398 4.442664 153 H 11.009014 0.973509 4.494719 154 H 10.564029 1.846071 2.988173 155 H 13.047619 2.624832 9.396071 156 H 12.018271 1.156014 9.321858 157 H 12.109122 2.107053 10.841658 158 H 9.522417 8.475975 12.745851 159 H 9.488126 6.717112 13.108138 160 H 8.690692 7.352565 11.626723 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.338E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.157611 Norm of Displacement of Cartesian Coordinates: 0.155398 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 94 -18979.0216746 -0.0000686 0.000430 0.036822 Step 94 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.685527E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.429630E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.368223E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628222Ha -20.4458123Ha 1.46E-02 41.7m 1 Ef -18978.621436Ha -20.4390259Ha 1.14E-02 41.7m 2 Ef -18978.629238Ha -20.4468284Ha 2.50E-03 41.7m 3 Ef -18978.628528Ha -20.4461184Ha 1.22E-03 41.7m 4 Ef -18978.628420Ha -20.4460099Ha 8.37E-04 41.8m 5 Ef -18978.628381Ha -20.4459705Ha 5.69E-04 41.8m 6 Ef -18978.628379Ha -20.4459686Ha 9.09E-05 41.8m 7 Ef -18978.628399Ha -20.4459892Ha 3.80E-05 41.8m 8 Ef -18978.628403Ha -20.4459931Ha 1.86E-05 41.8m 9 Ef -18978.628405Ha -20.4459946Ha 1.06E-05 41.9m 10 Ef -18978.628406Ha -20.4459957Ha 5.60E-06 41.9m 11 Ef -18978.628407Ha -20.4459967Ha 2.41E-06 41.9m 12 Ef -18978.628407Ha -20.4459973Ha 1.02E-06 41.9m 13 Ef -18978.628407Ha -20.4459974Ha 6.15E-07 41.9m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17070Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.11466Ha -3.120eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.737745 18.605271 17.753451 0.000588 0.000177 0.000036 df S 13.180047 19.413428 21.491300 -0.000067 0.000567 0.000123 df Au 16.893889 21.155825 8.927430 0.000424 -0.000136 0.000247 df S 14.794970 22.521106 5.071692 -0.000268 -0.000368 0.000165 df Au 17.970071 24.295404 13.398315 0.000062 0.000109 -0.000132 df Au 21.971380 26.956260 15.728288 -0.000785 -0.002313 0.000218 df Au 13.276964 25.580744 11.031916 0.000734 -0.002940 -0.000334 df Au 14.676597 15.409375 13.268591 0.000874 0.000123 -0.000854 df Au 10.308821 17.549742 15.511676 0.002373 0.000933 0.000181 df Au 15.983643 10.711157 10.933861 0.001455 0.001068 -0.000451 df Au 23.313936 22.465223 13.508919 -0.000591 -0.000805 -0.000092 df Au 26.920730 20.204914 16.570577 0.002874 0.000072 0.000498 df Au 21.854522 26.360620 10.385713 0.000864 0.002638 -0.000109 df Au 27.518835 20.449239 11.275925 -0.002647 0.000173 -0.000402 df Au 13.549179 20.972570 13.328493 -0.000412 0.001007 -0.000878 df S 7.119114 14.892266 17.437505 -0.000989 -0.000001 -0.000085 df S 31.481758 18.723945 9.750812 -0.000053 -0.000104 -0.000118 df Au 24.052899 16.971821 13.488717 0.000363 0.000245 -0.000903 df Au 20.123334 21.669870 17.862081 -0.000071 -0.000142 0.000104 df S 22.072479 23.415008 21.635304 0.000465 -0.000662 -0.000140 df Au 22.020031 19.561091 9.015499 -0.000108 0.000017 0.000114 df S 24.317051 20.718192 5.199635 -0.000439 0.000270 -0.000236 df Au 24.280344 12.120683 15.719219 -0.001574 0.001538 0.000725 df S 21.278056 28.962007 6.716077 -0.000402 -0.000367 0.000321 df S 21.098050 30.933869 17.790549 -0.000357 -0.000213 -0.000127 df Au 19.781661 13.243770 13.408484 -0.000508 0.000517 0.000022 df S 28.116583 10.759350 17.787951 0.000031 -0.000113 -0.000154 df Au 23.975130 12.674440 10.363482 0.002193 -0.001599 -0.000353 df S 26.641305 11.942828 6.759023 -0.000258 0.000192 -0.000096 df S 29.907636 19.194943 19.839099 0.000056 -0.000009 -0.000324 df Au 15.904799 11.200102 16.252149 -0.001420 -0.002592 -0.000083 df S 13.429086 8.962957 19.327130 -0.000100 0.000502 -0.000698 df S 12.604973 8.211822 9.145320 -0.000182 0.000276 0.000146 df S 12.887015 29.840306 9.396392 0.000595 -0.000045 0.000393 df Au 20.597220 16.331848 17.855280 -0.000139 0.000285 0.000271 df S 21.053425 13.736785 21.618106 -0.000490 -0.000206 0.000300 df Au 18.083946 15.931542 8.906151 0.000214 0.000009 0.000048 df S 18.092193 13.449831 5.034452 0.000331 0.000206 0.000485 df Au 13.679516 25.298777 16.334333 -0.001317 0.002603 -0.000093 df Au 11.006507 17.697866 10.186427 -0.002160 -0.000926 -0.000188 df S 8.931440 15.857342 6.593121 0.000116 0.000037 0.000215 df S 12.896812 28.223393 19.741823 0.000079 0.000238 0.000087 df Au 10.302926 11.943222 18.359365 0.000739 -0.000223 0.001144 df Au 10.798778 12.055658 7.885332 -0.000061 0.000086 -0.000144 df Au 17.005144 29.559476 18.751243 0.000269 -0.000171 0.000413 df Au 17.080525 29.395517 8.047674 -0.000028 0.000525 -0.000360 df Au 28.976079 15.001813 18.746343 -0.000398 0.000130 0.000283 df Au 29.038500 15.338403 8.274359 -0.000224 -0.000251 0.000137 df Au 19.864911 9.896124 7.042122 -0.001214 -0.000792 -0.000296 df S 21.809774 6.274155 8.757390 0.000931 0.000428 0.000002 df Au 20.883760 6.547313 13.092108 -0.000078 0.000083 -0.000018 df Au 20.589654 9.939813 19.331831 0.000792 -0.000123 -0.000121 df S 20.134942 5.932436 17.422990 -0.000146 -0.000111 0.000267 df Au 26.415176 24.082448 7.213886 0.000561 -0.000155 -0.000074 df S 28.507693 27.622615 8.914517 -0.000095 -0.000027 -0.000129 df Au 28.624852 26.795191 13.272856 -0.000131 0.000211 0.000040 df Au 25.643767 24.969728 19.467842 -0.000599 0.001373 0.000047 df S 29.379589 26.582178 17.639057 0.000315 -0.001104 -0.000027 df Au 10.783924 22.725635 6.972054 -0.000019 0.001236 -0.000282 df S 6.633833 22.822938 8.590702 -0.000040 -0.000875 0.000045 df Au 7.253061 23.421528 12.945477 0.000117 0.000224 0.000010 df Au 10.146865 21.746718 19.207890 -0.000283 -0.000824 0.000050 df S 6.944005 24.207292 17.303884 0.000154 0.000392 0.000073 df Au 18.899200 18.873713 13.390441 -0.000389 -0.000415 0.001103 df C 5.604139 15.643788 7.579161 0.000160 0.000120 -0.000049 df C 13.563833 6.708388 6.163117 0.000047 0.000027 0.000221 df C 6.231955 16.084116 20.580510 0.000144 -0.000244 -0.000008 df C 12.549601 6.070102 17.606791 -0.000108 -0.000140 -0.000085 df C 3.945578 22.653400 18.110982 0.000073 0.000074 -0.000072 df C 5.239492 25.832504 7.567237 -0.000071 0.000104 0.000179 df C 14.608259 19.625869 3.162421 -0.000149 -0.000236 -0.000396 df C 14.972815 21.832461 23.215883 -0.000226 -0.000066 -0.000170 df C 10.762083 30.553153 18.287861 0.000086 0.000013 0.000003 df C 22.634931 31.104629 20.903194 0.000216 -0.000188 -0.000184 df C 22.845444 31.957284 7.528810 0.000005 -0.000121 0.000028 df C 11.055095 29.892598 6.443290 -0.000039 0.000013 0.000184 df C 21.933707 22.328988 3.261581 0.000504 0.000012 0.000174 df C 31.833458 27.389361 7.959581 -0.000264 0.000003 0.000151 df C 29.512491 29.937491 18.528134 0.000208 0.000444 0.000033 df C 23.249046 20.634922 23.349054 -0.000019 -0.000050 0.000300 df C 32.950207 19.919574 18.314883 0.000049 0.000021 0.000121 df C 27.423524 9.382461 20.904482 0.000084 -0.000170 -0.000079 df C 28.434702 9.079274 7.579149 0.000043 0.000023 0.000061 df C 32.546076 20.318437 6.853000 0.000113 0.000059 -0.000128 df C 20.732607 14.730700 3.180088 0.000272 0.000241 -0.000362 df C 19.912302 3.555507 7.726085 -0.000220 -0.000070 -0.000118 df C 22.904442 4.097318 18.418622 -0.000575 0.000353 -0.000327 df C 18.022971 14.113906 23.266384 0.000233 -0.000058 -0.000078 df H 4.660439 14.256367 6.360474 -0.000050 -0.000023 -0.000010 df H 4.769501 17.523105 7.314598 -0.000027 -0.000028 -0.000008 df H 5.444963 15.075292 9.563342 -0.000030 0.000002 0.000032 df H 11.865728 6.404474 5.012437 -0.000062 0.000042 -0.000077 df H 14.417072 4.878629 6.630632 0.000001 -0.000029 0.000055 df H 14.929576 7.876717 5.134860 -0.000055 -0.000008 -0.000037 df H 7.878881 16.762470 21.632359 -0.000056 0.000106 -0.000094 df H 5.316677 14.532916 21.608335 0.000132 0.000009 0.000007 df H 4.886153 17.637753 20.320209 -0.000107 -0.000029 -0.000022 df H 14.211008 4.829252 17.626871 -0.000013 0.000016 0.000053 df H 12.004505 6.485597 15.653289 0.000048 0.000041 0.000037 df H 10.977620 5.174158 18.620282 0.000057 -0.000001 0.000057 df H 3.721397 22.732182 20.171419 -0.000030 -0.000088 0.000066 df H 3.925660 20.690615 17.456673 -0.000010 -0.000005 0.000037 df H 2.417508 23.716526 17.198060 0.000014 0.000039 -0.000009 df H 3.304672 25.914656 8.307986 0.000017 0.000007 -0.000060 df H 5.204649 25.853181 5.495008 -0.000018 -0.000011 -0.000037 df H 6.335699 27.432880 8.279326 0.000032 0.000038 -0.000028 df H 13.978995 18.009595 4.289764 0.000032 0.000053 0.000054 df H 16.507418 19.257808 2.419509 0.000023 -0.000004 0.000082 df H 13.293428 19.962324 1.595682 0.000013 0.000008 0.000074 df H 15.614074 23.344089 21.958362 0.000074 0.000063 -0.000042 df H 16.620537 20.905354 24.068471 0.000070 -0.000015 0.000063 df H 13.750990 22.608645 24.700162 0.000066 -0.000044 0.000096 df H 10.785676 32.263315 19.460129 0.000006 -0.000023 -0.000037 df H 8.868183 29.710883 18.281519 -0.000038 0.000009 0.000035 df H 11.339220 31.002350 16.351519 -0.000003 -0.000014 0.000055 df H 21.712669 32.620348 21.977114 0.000009 0.000047 0.000085 df H 24.628908 31.580221 20.605086 -0.000068 0.000103 -0.000005 df H 22.486263 29.313092 21.927358 -0.000112 0.000032 0.000016 df H 22.370079 32.552132 9.452819 0.000001 -0.000009 -0.000008 df H 22.230069 33.391305 6.162758 0.000031 0.000019 -0.000044 df H 24.887936 31.639957 7.374356 -0.000013 0.000027 0.000010 df H 9.069049 30.209499 6.946168 -0.000019 0.000003 -0.000021 df H 11.246180 28.108354 5.408159 0.000017 -0.000066 0.000003 df H 11.728406 31.473388 5.282596 0.000056 0.000034 -0.000097 df H 20.725251 20.866148 2.426669 -0.000009 -0.000022 0.000033 df H 22.903204 23.372513 1.755476 -0.000041 -0.000068 -0.000055 df H 20.775254 23.620034 4.388757 -0.000144 -0.000110 0.000070 df H 31.910289 27.423165 5.888645 -0.000001 0.000022 0.000002 df H 32.690974 25.652263 8.678034 0.000001 -0.000025 -0.000051 df H 32.825608 29.038066 8.730935 0.000095 -0.000009 -0.000019 df H 27.843525 30.950981 17.844982 -0.000062 -0.000026 0.000068 df H 31.221931 30.747790 17.678768 -0.000074 -0.000076 -0.000048 df H 29.631851 30.047163 20.595162 -0.000021 -0.000002 -0.000026 df H 21.611220 19.705180 24.217369 0.000028 -0.000026 -0.000024 df H 24.557622 21.284586 24.818705 0.000032 0.000008 -0.000123 df H 24.201821 19.306145 22.081457 -0.000005 0.000071 -0.000014 df H 33.195914 21.976597 18.408430 -0.000018 -0.000001 -0.000021 df H 32.972404 19.299867 16.339556 -0.000035 0.000005 -0.000029 df H 34.449068 18.969741 19.387264 -0.000020 -0.000020 -0.000014 df H 26.769937 7.438833 20.614021 0.000011 0.000050 -0.000034 df H 25.971707 10.464615 21.905694 0.000007 0.000004 0.000042 df H 29.186928 9.373551 21.995368 -0.000074 0.000105 -0.000006 df H 29.049889 9.117172 9.554504 0.000003 -0.000006 0.000006 df H 30.077741 8.973692 6.317884 0.000030 -0.000014 -0.000004 df H 27.176747 7.462317 7.265533 0.000005 -0.000028 -0.000005 df H 33.716749 21.929740 7.424477 -0.000095 0.000016 0.000039 df H 30.942939 20.975945 5.718352 -0.000020 -0.000088 -0.000023 df H 33.700741 18.983409 5.765319 0.000033 0.000038 0.000093 df H 22.410517 15.041820 4.348375 0.000108 -0.000050 0.000084 df H 20.099055 16.532144 2.375432 -0.000035 0.000015 0.000023 df H 21.160169 13.396096 1.652194 -0.000086 0.000011 -0.000007 df H 17.968443 3.714418 8.407970 0.000027 -0.000009 0.000012 df H 20.792880 1.845420 8.501310 0.000028 -0.000029 0.000060 df H 19.949019 3.495091 5.654922 0.000076 -0.000000 0.000019 df H 24.659534 4.970229 17.755169 0.000054 -0.000026 0.000054 df H 22.720300 2.191738 17.620615 0.000066 -0.000108 0.000092 df H 22.889100 3.993001 20.489568 0.000122 0.000015 0.000088 df H 17.994504 16.015579 24.090444 -0.000014 0.000027 -0.000008 df H 17.928278 12.691175 24.772090 0.000012 0.000049 0.000026 df H 16.420845 13.895522 21.975012 -0.000063 -0.000030 0.000009 df binding energy -20.8393208Ha -567.06701eV -13077.132kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0144952Ha Electrostatic = -0.0815310Ha Exchange-correlation = 7.3441065Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933234Ha ===================== Total DFT-D energy = -18979.0217309Ha Total Energy Binding E Time Iter Ef -18979.021731Ha -20.8393208Ha 42.0m 15 Df binding energy extrapolated to T=0K -20.8393208 Ha -567.06701 eV Evaluating last optimization step: Predicted energy change = -0.338E-04 Ha Actual energy change = -0.562E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.328056 9.845485 9.394722 2 S 6.974581 10.273144 11.372706 3 Au 8.939861 11.195180 4.724193 4 S 7.829161 11.917656 2.683824 5 Au 9.509352 12.856574 7.090083 6 Au 11.626754 14.264639 8.323051 7 Au 7.025867 13.536747 5.837839 8 Au 7.766520 8.154290 7.021436 9 Au 5.455193 9.286924 8.208425 10 Au 8.458180 5.668100 5.785950 11 Au 12.337204 11.888084 7.148612 12 Au 14.245837 10.691980 8.768772 13 Au 11.564915 13.949439 5.495883 14 Au 14.562340 10.821271 5.966962 15 Au 7.169917 11.098206 7.053135 16 S 3.767273 7.880648 9.227530 17 S 16.659429 9.908285 5.159908 18 Au 12.728246 8.981101 7.137922 19 Au 10.648810 11.467201 9.452206 20 S 11.680253 12.390689 11.448910 21 Au 11.652498 10.351283 4.770797 22 S 12.868029 10.963595 2.751528 23 Au 12.848605 6.413989 8.318253 24 S 11.259863 15.326034 3.553995 25 S 11.164607 16.369498 9.414353 26 Au 10.468004 7.008301 7.095464 27 S 14.878655 5.693603 9.412978 28 Au 12.687092 6.707025 5.484119 29 S 14.097972 6.319872 3.576721 30 S 15.826439 10.157526 10.498399 31 Au 8.416457 5.926839 8.600267 32 S 7.106366 4.742993 10.227477 33 S 6.670265 4.345509 4.839495 34 S 6.819515 15.790810 4.972357 35 Au 10.899579 8.642442 9.448607 36 S 11.140993 7.269194 11.439809 37 Au 9.569612 8.430609 4.712932 38 S 9.573976 7.117344 2.664117 39 Au 7.238888 13.387536 8.643757 40 Au 5.824392 9.365307 5.390425 41 S 4.726314 8.391344 3.488929 42 S 6.824699 14.935176 10.446923 43 Au 5.452074 6.320081 9.715358 44 Au 5.714467 6.379579 4.172738 45 Au 8.998734 15.642201 9.922730 46 Au 9.038625 15.555438 4.258646 47 Au 15.333481 7.938618 9.920138 48 Au 15.366513 8.116733 4.378602 49 Au 10.512058 5.236804 3.726531 50 S 11.541235 3.320140 4.634211 51 Au 11.051210 3.464689 6.928045 52 Au 10.895575 5.259923 10.229965 53 S 10.654952 3.139310 9.219849 54 Au 13.978309 12.743883 3.817424 55 S 15.085621 14.617258 4.717359 56 Au 15.147620 14.179404 7.023693 57 Au 13.570097 13.213411 10.301938 58 S 15.547009 14.066683 9.334187 59 Au 5.706607 12.025888 3.689452 60 S 3.510473 12.077379 4.546004 61 Au 3.838154 12.394139 6.850451 62 Au 5.369490 11.507868 10.164378 63 S 3.674609 12.809947 9.156821 64 Au 10.001026 9.987539 7.085916 65 C 2.965583 8.278336 4.010719 66 C 7.177671 3.549926 3.261381 67 C 3.297808 8.511348 10.890737 68 C 6.640963 3.212159 9.317113 69 C 2.087910 11.987663 9.583919 70 C 2.772620 13.669972 4.004409 71 C 7.730358 10.385563 1.673481 72 C 7.923272 11.553241 12.285316 73 C 5.695049 16.168032 9.677519 74 C 11.977890 16.459861 11.061494 75 C 12.089289 16.911066 3.984075 76 C 5.850104 15.818482 3.409642 77 C 11.606818 11.815991 1.725954 78 C 16.845541 14.493826 4.212029 79 C 15.617338 15.842238 9.804666 80 C 12.302865 10.919531 12.355787 81 C 17.436499 10.540984 9.691819 82 C 14.511904 4.964985 11.062176 83 C 15.046996 4.804545 4.010713 84 C 17.222642 10.752054 3.626452 85 C 10.971223 7.795151 1.682830 86 C 10.537137 1.881493 4.088468 87 C 12.120509 2.168207 9.746715 88 C 9.537345 7.468757 12.312040 89 H 2.466198 7.544144 3.365818 90 H 2.523911 9.272828 3.870719 91 H 2.881350 7.977501 5.060703 92 H 6.279073 3.389102 2.652467 93 H 7.629186 2.581659 3.508779 94 H 7.900392 4.168179 2.717251 95 H 4.169324 8.870317 11.447351 96 H 2.813464 7.690488 11.434638 97 H 2.585641 9.333497 10.752991 98 H 7.520141 2.555530 9.327738 99 H 6.352511 3.432030 8.283364 100 H 5.809106 2.738046 9.853429 101 H 1.969279 12.029352 10.674255 102 H 2.077370 10.949002 9.237674 103 H 1.279290 12.550245 9.100821 104 H 1.748757 13.713445 4.396397 105 H 2.754182 13.680914 2.907833 106 H 3.352707 14.516855 4.381231 107 H 7.397366 9.530267 2.270046 108 H 8.735349 10.190793 1.280349 109 H 7.034579 10.563607 0.844399 110 H 8.262612 12.353160 11.619865 111 H 8.795209 11.062637 12.736486 112 H 7.276711 11.963980 13.070763 113 H 5.707534 17.073011 10.297857 114 H 4.692840 15.722322 9.674163 115 H 6.000457 16.405737 8.652851 116 H 11.489849 17.261945 11.629788 117 H 13.033057 16.711533 10.903742 118 H 11.899218 15.511820 11.603458 119 H 11.837736 17.225846 5.002216 120 H 11.763646 17.669918 3.261191 121 H 13.170128 16.743144 3.902341 122 H 4.799134 15.986179 3.675754 123 H 5.951222 14.874301 2.861874 124 H 6.206405 16.655000 2.795430 125 H 10.967330 11.041890 1.284138 126 H 12.119853 12.368201 0.928958 127 H 10.993791 12.499184 2.322430 128 H 16.886198 14.511714 3.116137 129 H 17.299318 13.574593 4.592218 130 H 17.370564 15.366283 4.620212 131 H 14.734159 16.378554 9.443158 132 H 16.521934 16.271030 9.355201 133 H 15.680501 15.900274 10.898490 134 H 11.436165 10.427532 12.815280 135 H 12.995334 11.263318 13.133493 136 H 12.807052 10.216372 11.685004 137 H 17.566521 11.629514 9.741322 138 H 17.448245 10.213050 8.646521 139 H 18.229662 10.038355 10.259298 140 H 14.166040 3.936461 10.908470 141 H 13.743636 5.537636 11.591994 142 H 15.445057 4.960270 11.639448 143 H 15.372539 4.824600 5.056026 144 H 15.916455 4.748674 3.343280 145 H 14.381315 3.948888 3.844755 146 H 17.842135 11.604719 3.928864 147 H 16.374298 11.099992 3.026021 148 H 17.833664 10.045587 3.050875 149 H 11.859135 7.959788 2.301061 150 H 10.635962 8.748434 1.257024 151 H 11.197479 7.088908 0.874303 152 H 9.508490 1.965585 4.449306 153 H 11.003118 0.976554 4.498699 154 H 10.556566 1.849523 2.992456 155 H 13.049264 2.630132 9.395631 156 H 12.023065 1.159818 9.324428 157 H 12.112390 2.113005 10.842613 158 H 9.522282 8.475079 12.748114 159 H 9.487236 6.715880 13.108826 160 H 8.689537 7.353193 11.628676 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.303E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.144160 Norm of Displacement of Cartesian Coordinates: 0.151323 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 95 -18979.0217309 -0.0000562 0.000420 0.036734 Step 95 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.562377E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.419889E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.367340E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628249Ha -20.4458391Ha 1.46E-02 42.1m 1 Ef -18978.621450Ha -20.4390402Ha 1.14E-02 42.1m 2 Ef -18978.629251Ha -20.4468410Ha 2.50E-03 42.1m 3 Ef -18978.628543Ha -20.4461330Ha 1.22E-03 42.2m 4 Ef -18978.628435Ha -20.4460245Ha 8.36E-04 42.2m 5 Ef -18978.628396Ha -20.4459855Ha 5.71E-04 42.2m 6 Ef -18978.628394Ha -20.4459835Ha 9.09E-05 42.2m 7 Ef -18978.628414Ha -20.4460042Ha 3.80E-05 42.2m 8 Ef -18978.628418Ha -20.4460080Ha 1.85E-05 42.3m 9 Ef -18978.628419Ha -20.4460094Ha 1.06E-05 42.3m 10 Ef -18978.628421Ha -20.4460107Ha 5.18E-06 42.3m 11 Ef -18978.628422Ha -20.4460116Ha 2.33E-06 42.3m 12 Ef -18978.628422Ha -20.4460122Ha 9.79E-07 42.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17065Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11472Ha -3.122eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.738456 18.601460 17.757160 0.000629 0.000111 0.000088 df S 13.183393 19.414890 21.495376 -0.000039 0.000536 0.000168 df Au 16.893178 21.154316 8.932538 0.000380 -0.000115 0.000174 df S 14.799717 22.522900 5.077835 -0.000131 -0.000423 0.000231 df Au 17.969226 24.292097 13.401963 -0.000015 0.000042 -0.000137 df Au 21.970170 26.954870 15.733599 -0.000704 -0.002340 0.000229 df Au 13.277140 25.581887 11.033630 0.000682 -0.002796 -0.000354 df Au 14.679331 15.407613 13.270744 0.001000 0.000168 -0.000924 df Au 10.307838 17.542635 15.514497 0.002299 0.000880 0.000183 df Au 15.984111 10.710296 10.930699 0.001518 0.001028 -0.000564 df Au 23.316279 22.465652 13.512644 -0.000482 -0.000777 -0.000074 df Au 26.920634 20.202875 16.574066 0.002840 0.000067 0.000513 df Au 21.854363 26.360804 10.390165 0.000887 0.002664 -0.000145 df Au 27.519982 20.448754 11.278579 -0.002667 0.000221 -0.000414 df Au 13.544820 20.971349 13.333794 -0.000529 0.000959 -0.000818 df S 7.117280 14.887904 17.442429 -0.000880 -0.000141 0.000265 df S 31.485112 18.726534 9.753267 -0.000047 -0.000041 -0.000265 df Au 24.052070 16.971549 13.490953 0.000290 0.000231 -0.000930 df Au 20.124788 21.666580 17.865583 -0.000018 -0.000191 0.000179 df S 22.073121 23.408708 21.639805 0.000265 -0.000530 -0.000169 df Au 22.019882 19.559081 9.018895 -0.000115 -0.000011 0.000091 df S 24.318083 20.713603 5.202818 -0.000185 0.000190 -0.000094 df Au 24.278844 12.118223 15.720398 -0.001671 0.001534 0.000657 df S 21.283722 28.956860 6.715401 -0.000384 -0.000295 0.000302 df S 21.096072 30.932445 17.798085 -0.000230 -0.000125 -0.000141 df Au 19.782471 13.238327 13.409836 -0.000335 0.000439 0.000004 df S 28.115591 10.759861 17.790109 0.000072 -0.000103 -0.000119 df Au 23.975683 12.676187 10.365437 0.002102 -0.001570 -0.000233 df S 26.645382 11.944384 6.762783 -0.000298 0.000208 -0.000147 df S 29.916095 19.194047 19.836161 0.000063 -0.000044 -0.000244 df Au 15.903433 11.195249 16.252478 -0.001483 -0.002657 0.000112 df S 13.425802 8.958672 19.324205 -0.000102 0.000208 -0.000914 df S 12.608079 8.213197 9.131927 -0.000262 0.000295 0.000125 df S 12.890970 29.838190 9.388217 0.000663 0.000002 0.000420 df Au 20.598230 16.330765 17.856341 -0.000140 0.000385 0.000319 df S 21.050204 13.735937 21.618734 -0.000579 -0.000173 0.000257 df Au 18.081246 15.931640 8.910160 0.000111 0.000058 0.000135 df S 18.094892 13.454333 5.035414 0.000513 0.000305 0.000398 df Au 13.678890 25.298374 16.335205 -0.001275 0.002537 -0.000117 df Au 11.007302 17.694963 10.189984 -0.002158 -0.000976 -0.000200 df S 8.926354 15.860429 6.597614 0.000186 0.000039 0.000225 df S 12.885117 28.234144 19.730975 0.000077 0.000243 0.000060 df Au 10.299179 11.940534 18.359467 0.000458 0.000027 0.001053 df Au 10.801195 12.059528 7.882747 0.000077 0.000017 -0.000159 df Au 16.997946 29.562974 18.749099 0.000170 -0.000232 0.000447 df Au 17.084887 29.391425 8.042645 -0.000056 0.000476 -0.000357 df Au 28.977942 15.002673 18.742678 -0.000400 0.000146 0.000231 df Au 29.046212 15.337837 8.278468 -0.000106 -0.000214 0.000173 df Au 19.869527 9.902136 7.043820 -0.001171 -0.000742 -0.000287 df S 21.807992 6.278223 8.762220 0.000890 0.000457 0.000083 df Au 20.886518 6.552724 13.097263 -0.000094 0.000113 0.000033 df Au 20.586676 9.939111 19.333423 0.000682 -0.000136 -0.000161 df S 20.139980 5.931352 17.426317 -0.000040 -0.000044 0.000178 df Au 26.415791 24.078473 7.215009 0.000443 -0.000167 -0.000080 df S 28.511274 27.617514 8.914123 -0.000123 -0.000067 -0.000073 df Au 28.621371 26.795019 13.273258 -0.000174 0.000224 0.000040 df Au 25.642604 24.964691 19.469707 -0.000577 0.001202 0.000044 df S 29.374009 26.588019 17.639761 0.000340 -0.000876 -0.000063 df Au 10.786510 22.724238 6.974980 0.000041 0.001112 -0.000300 df S 6.634849 22.826236 8.591087 -0.000111 -0.000777 -0.000015 df Au 7.250375 23.421279 12.947172 0.000087 0.000320 0.000026 df Au 10.151597 21.745514 19.206037 -0.000207 -0.000694 -0.000060 df S 6.941625 24.199772 17.306697 0.000108 0.000263 0.000149 df Au 18.898931 18.871796 13.394042 -0.000421 -0.000476 0.001125 df C 5.600945 15.642414 7.592101 0.000005 0.000086 -0.000040 df C 13.569757 6.726216 6.142863 -0.000070 0.000212 0.000237 df C 6.236249 16.080327 20.584350 0.000477 -0.000377 -0.000457 df C 12.541705 6.070425 17.603985 0.000049 0.000316 0.000131 df C 3.945787 22.641125 18.112872 0.000200 -0.000139 0.000024 df C 5.242873 25.837802 7.572466 -0.000014 0.000029 0.000288 df C 14.610726 19.633523 3.160757 -0.000148 -0.000216 -0.000283 df C 14.975969 21.836650 23.216490 -0.000088 -0.000234 -0.000038 df C 10.756768 30.559445 18.259455 -0.000013 0.000031 0.000018 df C 22.626217 31.097887 20.914591 -0.000017 0.000110 -0.000014 df C 22.853617 31.951121 7.526146 0.000008 -0.000124 0.000018 df C 11.058094 29.884168 6.434827 0.000054 -0.000132 -0.000085 df C 21.933464 22.326420 3.264991 0.000043 -0.000268 -0.000029 df C 31.838942 27.382312 7.964004 -0.000101 -0.000017 0.000129 df C 29.497518 29.943310 18.526413 0.000153 0.000262 0.000090 df C 23.255100 20.625796 23.346982 0.000366 -0.000197 -0.000011 df C 32.952702 19.915229 18.299000 -0.000083 0.000047 0.000150 df C 27.421732 9.389426 20.909133 0.000050 0.000030 -0.000031 df C 28.432449 9.076292 7.582613 0.000134 -0.000032 -0.000003 df C 32.549448 20.321214 6.856309 0.000127 0.000032 -0.000071 df C 20.732626 14.736572 3.181260 0.000093 0.000084 -0.000237 df C 19.903091 3.562868 7.735170 -0.000153 -0.000166 -0.000035 df C 22.912468 4.100767 18.421587 -0.000565 0.000451 -0.000163 df C 18.019705 14.112995 23.265197 0.000382 -0.000090 -0.000109 df H 4.655527 14.255741 6.374012 -0.000033 -0.000020 -0.000009 df H 4.764899 17.521724 7.332166 -0.000001 -0.000020 0.000005 df H 5.448287 15.071492 9.576010 -0.000016 0.000017 0.000031 df H 11.872242 6.422981 4.991227 -0.000050 -0.000010 -0.000051 df H 14.427506 4.895907 6.600564 0.000039 -0.000041 0.000027 df H 14.933702 7.900964 5.119647 -0.000011 -0.000045 -0.000018 df H 7.884239 16.754234 21.637509 -0.000084 0.000110 -0.000041 df H 5.316252 14.531830 21.612461 0.000034 0.000029 0.000029 df H 4.893162 17.637138 20.327213 -0.000190 -0.000013 0.000035 df H 14.200351 4.825689 17.620159 -0.000038 -0.000041 0.000051 df H 11.993265 6.486623 15.651495 -0.000010 0.000009 0.000035 df H 10.969772 5.174818 18.618099 0.000041 -0.000026 0.000026 df H 3.716970 22.726228 20.172467 -0.000110 0.000065 0.000034 df H 3.929496 20.677381 17.461772 -0.000029 0.000039 -0.000017 df H 2.417270 23.700109 17.195503 -0.000014 0.000060 -0.000014 df H 3.307487 25.918078 8.312004 0.000016 -0.000023 -0.000062 df H 5.208803 25.864131 5.500140 -0.000041 0.000036 -0.000070 df H 6.338341 27.436861 8.288611 0.000029 0.000042 -0.000051 df H 13.975967 18.015178 4.282166 -0.000011 0.000053 0.000057 df H 16.509567 19.263909 2.417657 0.000017 0.000014 0.000011 df H 13.298856 19.978456 1.593322 0.000043 0.000051 0.000052 df H 15.617238 23.345791 21.955854 0.000003 0.000120 -0.000025 df H 16.623054 20.911600 24.072140 0.000057 -0.000007 0.000007 df H 13.751961 22.618153 24.696202 0.000019 0.000037 0.000019 df H 10.778765 32.275193 19.423395 0.000034 -0.000017 -0.000055 df H 8.862349 29.718499 18.251259 -0.000017 0.000001 0.000026 df H 11.340680 30.999074 16.322965 0.000020 0.000003 0.000056 df H 21.705769 32.615058 21.987402 0.000032 0.000028 0.000012 df H 24.622524 31.566103 20.620390 -0.000015 -0.000057 -0.000011 df H 22.473216 29.304724 21.935572 0.000037 -0.000048 -0.000047 df H 22.378096 32.548533 9.449308 0.000020 -0.000012 0.000005 df H 22.241058 33.384216 6.157930 0.000041 -0.000002 -0.000045 df H 24.895675 31.630523 7.373353 -0.000030 0.000002 0.000022 df H 9.071928 30.198858 6.938890 -0.000031 0.000055 -0.000014 df H 11.251180 28.098818 5.402191 -0.000029 -0.000097 0.000074 df H 11.726903 31.466817 5.274244 -0.000057 0.000120 0.000006 df H 20.723975 20.865430 2.429563 0.000087 0.000009 0.000059 df H 22.904352 23.372214 1.761181 -0.000029 0.000093 0.000040 df H 20.779946 23.620618 4.393550 0.000022 0.000053 0.000037 df H 31.918302 27.412531 5.893087 -0.000008 0.000032 -0.000012 df H 32.695480 25.646791 8.687218 -0.000011 -0.000016 -0.000052 df H 32.828947 29.032812 8.734122 0.000068 -0.000006 -0.000013 df H 27.827761 30.953501 17.839938 -0.000047 0.000022 0.000009 df H 31.206027 30.756690 17.677875 -0.000072 -0.000072 -0.000069 df H 29.615305 30.055422 20.593396 -0.000000 0.000006 -0.000028 df H 21.618987 19.695267 24.218591 -0.000007 0.000007 0.000126 df H 24.563310 21.274471 24.817399 -0.000124 0.000018 0.000014 df H 24.205028 19.299117 22.075543 -0.000094 0.000088 -0.000013 df H 33.200930 21.972147 18.388569 -0.000004 -0.000002 -0.000049 df H 32.968124 19.292782 16.324382 0.000012 -0.000033 -0.000033 df H 34.455519 18.965479 19.366075 0.000002 -0.000053 -0.000045 df H 26.762266 7.447344 20.621514 0.000047 0.000021 -0.000032 df H 25.973919 10.476562 21.910600 -0.000032 -0.000038 0.000007 df H 29.186813 9.374755 21.997327 -0.000044 0.000012 -0.000041 df H 29.046533 9.112360 9.558366 -0.000043 -0.000031 0.000022 df H 30.075389 8.967262 6.321593 0.000015 -0.000007 -0.000005 df H 27.170434 7.462380 7.269234 -0.000009 -0.000040 0.000043 df H 33.725596 21.928108 7.428724 -0.000099 -0.000011 0.000053 df H 30.946339 20.985392 5.725396 -0.000019 -0.000075 -0.000009 df H 33.698377 18.984724 5.764446 0.000008 0.000038 0.000098 df H 22.412104 15.046188 4.347909 0.000121 -0.000030 0.000099 df H 20.099340 16.539328 2.379168 -0.000020 0.000029 0.000003 df H 21.158157 13.404533 1.650545 -0.000110 0.000046 -0.000031 df H 17.960780 3.726180 8.420652 0.000005 0.000006 -0.000037 df H 20.781987 1.851162 8.508496 0.000026 -0.000006 0.000056 df H 19.934540 3.502738 5.663832 0.000027 0.000024 -0.000004 df H 24.666075 4.974151 17.754832 0.000046 -0.000080 -0.000026 df H 22.729797 2.194565 17.624409 0.000089 -0.000121 0.000054 df H 22.898403 3.997133 20.492448 0.000085 -0.000009 0.000064 df H 17.990813 16.014059 24.090640 -0.000033 0.000033 -0.000030 df H 17.922766 12.688758 24.769307 -0.000000 0.000038 0.000004 df H 16.418082 13.896505 21.972772 -0.000076 -0.000027 0.000014 df binding energy -20.8393732Ha -567.06844eV -13077.165kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0408353Ha Electrostatic = -0.0558612Ha Exchange-correlation = 7.3447620Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3933610Ha ===================== Total DFT-D energy = -18979.0217832Ha Total Energy Binding E Time Iter Ef -18979.021783Ha -20.8393732Ha 42.5m 14 Df binding energy extrapolated to T=0K -20.8393732 Ha -567.06844 eV Evaluating last optimization step: Predicted energy change = -0.303E-04 Ha Actual energy change = -0.524E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.328432 9.843469 9.396684 2 S 6.976351 10.273917 11.374863 3 Au 8.939485 11.194382 4.726896 4 S 7.831673 11.918605 2.687075 5 Au 9.508905 12.854824 7.092014 6 Au 11.626113 14.263903 8.325862 7 Au 7.025960 13.537352 5.838745 8 Au 7.767968 8.153358 7.022575 9 Au 5.454673 9.283163 8.209918 10 Au 8.458427 5.667645 5.784277 11 Au 12.338443 11.888311 7.150583 12 Au 14.245786 10.690901 8.770618 13 Au 11.564831 13.949537 5.498239 14 Au 14.562947 10.821014 5.968367 15 Au 7.167610 11.097560 7.055940 16 S 3.766302 7.878340 9.230136 17 S 16.661204 9.909655 5.161207 18 Au 12.727808 8.980957 7.139105 19 Au 10.649579 11.465460 9.454059 20 S 11.680593 12.387355 11.451292 21 Au 11.652420 10.350220 4.772594 22 S 12.868576 10.961167 2.753213 23 Au 12.847811 6.412687 8.318877 24 S 11.262861 15.323310 3.553637 25 S 11.163560 16.368745 9.418341 26 Au 10.468433 7.005421 7.096180 27 S 14.878130 5.693873 9.414120 28 Au 12.687385 6.707949 5.485153 29 S 14.100129 6.320696 3.578711 30 S 15.830916 10.157052 10.496844 31 Au 8.415734 5.924271 8.600441 32 S 7.104629 4.740725 10.225929 33 S 6.671908 4.346237 4.832407 34 S 6.821608 15.789690 4.968031 35 Au 10.900114 8.641868 9.449169 36 S 11.139288 7.268745 11.440142 37 Au 9.568183 8.430661 4.715054 38 S 9.575404 7.119726 2.664626 39 Au 7.238557 13.387323 8.644218 40 Au 5.824813 9.363771 5.392307 41 S 4.723623 8.392978 3.491307 42 S 6.818510 14.940865 10.441182 43 Au 5.450091 6.318658 9.715412 44 Au 5.715746 6.381627 4.171370 45 Au 8.994926 15.644052 9.921596 46 Au 9.040933 15.553272 4.255984 47 Au 15.334467 7.939073 9.918198 48 Au 15.370594 8.116434 4.380776 49 Au 10.514501 5.239985 3.727429 50 S 11.540292 3.322293 4.636767 51 Au 11.052670 3.467552 6.930773 52 Au 10.894000 5.259551 10.230807 53 S 10.657619 3.138736 9.221610 54 Au 13.978634 12.741779 3.818018 55 S 15.087516 14.614559 4.717150 56 Au 15.145777 14.179313 7.023906 57 Au 13.569482 13.210746 10.302925 58 S 15.544056 14.069774 9.334560 59 Au 5.707975 12.025149 3.691001 60 S 3.511011 12.079124 4.546207 61 Au 3.836733 12.394007 6.851349 62 Au 5.371994 11.507230 10.163397 63 S 3.673350 12.805968 9.158310 64 Au 10.000884 9.986524 7.087822 65 C 2.963892 8.277609 4.017567 66 C 7.180806 3.559360 3.250663 67 C 3.300081 8.509342 10.892769 68 C 6.636784 3.212331 9.315628 69 C 2.088021 11.981167 9.584919 70 C 2.774409 13.672776 4.007176 71 C 7.731663 10.389613 1.672601 72 C 7.924942 11.555457 12.285637 73 C 5.692236 16.171362 9.662487 74 C 11.973279 16.456293 11.067525 75 C 12.093614 16.907805 3.982665 76 C 5.851691 15.814021 3.405164 77 C 11.606689 11.814633 1.727759 78 C 16.848442 14.490096 4.214369 79 C 15.609414 15.845317 9.803756 80 C 12.306069 10.914701 12.354691 81 C 17.437819 10.538685 9.683414 82 C 14.510956 4.968670 11.064637 83 C 15.045804 4.802967 4.012546 84 C 17.224426 10.753523 3.628202 85 C 10.971233 7.798258 1.683451 86 C 10.532262 1.885388 4.093275 87 C 12.124756 2.170032 9.748284 88 C 9.535617 7.468275 12.311412 89 H 2.463599 7.543813 3.372982 90 H 2.521476 9.272097 3.880015 91 H 2.883109 7.975490 5.067406 92 H 6.282520 3.398895 2.641244 93 H 7.634707 2.590802 3.492868 94 H 7.902575 4.181010 2.709200 95 H 4.172159 8.865959 11.450077 96 H 2.813239 7.689913 11.436822 97 H 2.589350 9.333172 10.756698 98 H 7.514502 2.553645 9.324186 99 H 6.346562 3.432573 8.282414 100 H 5.804953 2.738396 9.852273 101 H 1.966936 12.026202 10.674810 102 H 2.079400 10.941999 9.240372 103 H 1.279164 12.541558 9.099468 104 H 1.750247 13.715256 4.398523 105 H 2.756380 13.686709 2.910549 106 H 3.354105 14.518962 4.386144 107 H 7.395763 9.533221 2.266025 108 H 8.736487 10.194022 1.279369 109 H 7.037451 10.572144 0.843150 110 H 8.264286 12.354061 11.618537 111 H 8.796541 11.065942 12.738428 112 H 7.277225 11.969011 13.068667 113 H 5.703877 17.079297 10.278418 114 H 4.689753 15.726353 9.658150 115 H 6.001229 16.404004 8.637741 116 H 11.486198 17.259145 11.635232 117 H 13.029678 16.704062 10.911840 118 H 11.892314 15.507392 11.607805 119 H 11.841979 17.223942 5.000358 120 H 11.769461 17.666166 3.258636 121 H 13.174224 16.738152 3.901810 122 H 4.800658 15.980547 3.671903 123 H 5.953868 14.869254 2.858717 124 H 6.205610 16.651522 2.791009 125 H 10.966656 11.041510 1.285669 126 H 12.120461 12.368043 0.931977 127 H 10.996274 12.499493 2.324966 128 H 16.890438 14.506087 3.118487 129 H 17.301703 13.571698 4.597078 130 H 17.372331 15.363502 4.621898 131 H 14.725817 16.379887 9.440489 132 H 16.513519 16.275739 9.354728 133 H 15.671744 15.904644 10.897556 134 H 11.440275 10.422286 12.815926 135 H 12.998344 11.257965 13.132802 136 H 12.808749 10.212653 11.681874 137 H 17.569175 11.627159 9.730811 138 H 17.445980 10.209301 8.638491 139 H 18.233076 10.036099 10.248086 140 H 14.161981 3.940965 10.912435 141 H 13.744806 5.543958 11.594590 142 H 15.444996 4.960907 11.640484 143 H 15.370763 4.822053 5.058070 144 H 15.915210 4.745271 3.345243 145 H 14.377974 3.948921 3.846713 146 H 17.846817 11.603855 3.931111 147 H 16.376097 11.104991 3.029749 148 H 17.832413 10.046283 3.050414 149 H 11.859975 7.962100 2.300815 150 H 10.636113 8.752235 1.259002 151 H 11.196415 7.093374 0.873431 152 H 9.504435 1.971810 4.456017 153 H 10.997354 0.979593 4.502502 154 H 10.548904 1.853569 2.997171 155 H 13.052725 2.632207 9.395452 156 H 12.028091 1.161314 9.326436 157 H 12.117313 2.115192 10.844137 158 H 9.520328 8.474275 12.748218 159 H 9.484320 6.714601 13.107353 160 H 8.688075 7.353714 11.627490 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.279E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.139579 Norm of Displacement of Cartesian Coordinates: 0.155102 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 96 -18979.0217832 -0.0000524 0.000414 0.038100 Step 96 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.523679E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.414102E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.381001E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628233Ha -20.4458226Ha 1.46E-02 42.5m 1 Ef -18978.621439Ha -20.4390289Ha 1.14E-02 42.5m 2 Ef -18978.629239Ha -20.4468286Ha 2.50E-03 42.5m 3 Ef -18978.628534Ha -20.4461237Ha 1.22E-03 42.6m 4 Ef -18978.628425Ha -20.4460152Ha 8.36E-04 42.6m 5 Ef -18978.628386Ha -20.4459762Ha 5.71E-04 42.6m 6 Ef -18978.628384Ha -20.4459741Ha 9.09E-05 42.6m 7 Ef -18978.628405Ha -20.4459948Ha 3.79E-05 42.6m 8 Ef -18978.628409Ha -20.4459986Ha 1.84E-05 42.7m 9 Ef -18978.628410Ha -20.4460000Ha 1.06E-05 42.7m 10 Ef -18978.628411Ha -20.4460014Ha 4.56E-06 42.7m 11 Ef -18978.628412Ha -20.4460023Ha 2.14E-06 42.7m 12 Ef -18978.628413Ha -20.4460028Ha 9.07E-07 42.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17061Ha -4.643eV Energy of Lowest Unoccupied Molecular Orbital: -0.11478Ha -3.123eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.738888 18.597932 17.761397 0.000610 0.000032 0.000154 df S 13.186557 19.415429 21.499595 0.000031 0.000426 0.000172 df Au 16.892100 21.153589 8.937731 0.000287 -0.000082 0.000055 df S 14.804053 22.526047 5.084707 0.000001 -0.000478 0.000286 df Au 17.969309 24.289321 13.405377 -0.000095 -0.000039 -0.000131 df Au 21.970604 26.954010 15.738280 -0.000606 -0.002383 0.000242 df Au 13.277936 25.583160 11.034839 0.000633 -0.002621 -0.000375 df Au 14.681224 15.406446 13.274319 0.001104 0.000216 -0.000966 df Au 10.306672 17.537415 15.517902 0.002180 0.000770 0.000205 df Au 15.983493 10.710397 10.928834 0.001605 0.001009 -0.000668 df Au 23.319267 22.466423 13.515950 -0.000348 -0.000751 -0.000056 df Au 26.922038 20.200970 16.576036 0.002796 0.000079 0.000423 df Au 21.855028 26.361560 10.393825 0.000902 0.002658 -0.000195 df Au 27.521750 20.448201 11.281552 -0.002687 0.000271 -0.000374 df Au 13.541524 20.970305 13.339619 -0.000637 0.000869 -0.000728 df S 7.117075 14.884327 17.445492 -0.000578 -0.000350 0.000411 df S 31.489478 18.728663 9.757612 -0.000053 -0.000060 -0.000278 df Au 24.051236 16.971318 13.492954 0.000222 0.000206 -0.000952 df Au 20.126411 21.664309 17.868792 0.000058 -0.000196 0.000269 df S 22.072945 23.404843 21.643798 0.000107 -0.000434 -0.000137 df Au 22.019662 19.557276 9.022327 -0.000054 -0.000027 0.000069 df S 24.317723 20.710740 5.206068 0.000091 0.000085 0.000084 df Au 24.276973 12.115494 15.720602 -0.001801 0.001558 0.000535 df S 21.291411 28.952320 6.713390 -0.000318 -0.000274 0.000261 df S 21.095541 30.931972 17.804690 -0.000092 0.000004 -0.000179 df Au 19.782723 13.233397 13.411892 -0.000151 0.000373 0.000041 df S 28.115133 10.759709 17.790138 0.000147 -0.000075 -0.000133 df Au 23.975345 12.677775 10.367300 0.001996 -0.001525 -0.000077 df S 26.650373 11.946153 6.767426 -0.000235 0.000127 -0.000149 df S 29.927034 19.192239 19.831116 0.000079 -0.000079 -0.000131 df Au 15.902220 11.191285 16.254388 -0.001544 -0.002689 0.000256 df S 13.422465 8.954571 19.323844 -0.000123 -0.000016 -0.000936 df S 12.609275 8.215371 9.120954 -0.000377 0.000354 0.000168 df S 12.895772 29.835228 9.377621 0.000658 0.000008 0.000421 df Au 20.599144 16.329297 17.856821 -0.000140 0.000415 0.000357 df S 21.046562 13.734240 21.618035 -0.000536 -0.000115 0.000136 df Au 18.077056 15.931413 8.914479 -0.000002 0.000060 0.000186 df S 18.095596 13.457897 5.036866 0.000675 0.000419 0.000272 df Au 13.679117 25.297896 16.336046 -0.001229 0.002515 -0.000109 df Au 11.007304 17.693200 10.194702 -0.002143 -0.000995 -0.000157 df S 8.918687 15.863815 6.604001 0.000222 0.000040 0.000196 df S 12.874848 28.244409 19.719329 0.000063 0.000215 0.000019 df Au 10.298411 11.940592 18.357392 0.000183 0.000378 0.000868 df Au 10.801284 12.063887 7.882256 0.000182 -0.000053 -0.000162 df Au 16.992306 29.566390 18.745855 0.000095 -0.000304 0.000494 df Au 17.090718 29.387280 8.035846 -0.000077 0.000464 -0.000356 df Au 28.981546 15.002468 18.737367 -0.000418 0.000121 0.000210 df Au 29.054523 15.338711 8.281458 0.000034 -0.000063 0.000122 df Au 19.871606 9.906831 7.045799 -0.001114 -0.000697 -0.000328 df S 21.803320 6.280993 8.767587 0.000762 0.000423 0.000153 df Au 20.889406 6.553367 13.103739 -0.000097 0.000123 0.000074 df Au 20.584938 9.935473 19.336193 0.000564 -0.000135 -0.000141 df S 20.147674 5.926074 17.431618 -0.000042 0.000043 0.000055 df Au 26.416353 24.075189 7.216628 0.000299 -0.000176 -0.000089 df S 28.516055 27.612566 8.914174 -0.000125 -0.000106 0.000000 df Au 28.619803 26.794184 13.274003 -0.000226 0.000245 0.000052 df Au 25.641675 24.960022 19.471231 -0.000553 0.001107 0.000025 df S 29.369766 26.592088 17.640904 0.000374 -0.000622 -0.000071 df Au 10.788108 22.723454 6.977489 0.000044 0.001026 -0.000344 df S 6.635725 22.829799 8.592360 -0.000155 -0.000661 -0.000004 df Au 7.247232 23.420363 12.949532 0.000068 0.000399 0.000026 df Au 10.154541 21.744368 19.206811 -0.000191 -0.000536 -0.000126 df S 6.938278 24.191471 17.309985 0.000075 0.000099 0.000202 df Au 18.898732 18.870092 13.397750 -0.000452 -0.000542 0.001158 df C 5.596109 15.639647 7.609272 -0.000134 0.000018 -0.000032 df C 13.572925 6.743883 6.124574 -0.000163 0.000292 0.000150 df C 6.238283 16.076524 20.587335 0.000573 -0.000356 -0.000698 df C 12.535924 6.070966 17.600256 0.000180 0.000617 0.000292 df C 3.945032 22.628458 18.116382 0.000211 -0.000265 0.000087 df C 5.247839 25.843369 7.576271 0.000063 -0.000042 0.000253 df C 14.616608 19.640941 3.162739 -0.000080 -0.000117 -0.000037 df C 14.978610 21.840328 23.217669 0.000086 -0.000287 0.000099 df C 10.752216 30.564131 18.229731 -0.000095 0.000024 0.000028 df C 22.616998 31.092675 20.926024 -0.000231 0.000336 0.000149 df C 22.859954 31.948217 7.520952 0.000013 -0.000073 -0.000005 df C 11.063795 29.877198 6.423114 0.000121 -0.000206 -0.000308 df C 21.932977 22.327188 3.267795 -0.000392 -0.000414 -0.000196 df C 31.845424 27.376764 7.967451 0.000096 -0.000020 0.000057 df C 29.481321 29.946619 18.526226 0.000015 -0.000020 0.000085 df C 23.256246 20.618736 23.345423 0.000559 -0.000242 -0.000290 df C 32.957693 19.910494 18.280864 -0.000167 0.000042 0.000108 df C 27.420648 9.396788 20.912449 0.000007 0.000221 0.000020 df C 28.430137 9.073365 7.586229 0.000166 -0.000094 -0.000068 df C 32.552383 20.324412 6.861113 0.000051 -0.000008 0.000019 df C 20.732816 14.741489 3.186714 -0.000110 -0.000088 -0.000001 df C 19.892708 3.569381 7.742530 -0.000036 -0.000199 0.000058 df C 22.924149 4.098368 18.424885 -0.000316 0.000337 0.000060 df C 18.014115 14.111895 23.260999 0.000356 -0.000069 -0.000108 df H 4.648986 14.253370 6.392270 0.000001 -0.000008 0.000003 df H 4.757381 17.518532 7.354817 0.000021 -0.000002 0.000015 df H 5.451792 15.065797 9.592832 0.000000 0.000027 0.000019 df H 11.875535 6.441665 4.972795 -0.000011 -0.000056 0.000002 df H 14.434893 4.913091 6.572486 0.000053 -0.000032 -0.000014 df H 14.934760 7.925237 5.106227 0.000035 -0.000056 0.000006 df H 7.887196 16.744167 21.643318 -0.000074 0.000106 0.000017 df H 5.312344 14.530035 21.613537 -0.000042 0.000034 0.000058 df H 4.899613 17.637357 20.331963 -0.000208 -0.000021 0.000079 df H 14.192412 4.823217 17.613636 -0.000046 -0.000078 0.000027 df H 11.986875 6.489406 15.648294 -0.000058 -0.000030 0.000013 df H 10.962591 5.175055 18.612212 0.000008 -0.000041 -0.000010 df H 3.714100 22.719729 20.175329 -0.000125 0.000193 -0.000014 df H 3.932812 20.663476 17.469265 -0.000023 0.000062 -0.000044 df H 2.415232 23.682561 17.195442 -0.000030 0.000046 -0.000007 df H 3.311797 25.923813 8.314325 0.000003 -0.000039 -0.000028 df H 5.215622 25.873705 5.503997 -0.000045 0.000064 -0.000060 df H 6.343366 27.440604 8.296320 0.000014 0.000025 -0.000046 df H 13.977928 18.020345 4.278814 -0.000049 0.000029 0.000028 df H 16.515752 19.271023 2.420489 0.000001 0.000023 -0.000056 df H 13.307882 19.990465 1.593462 0.000048 0.000069 0.000000 df H 15.619634 23.346781 21.953865 -0.000074 0.000117 0.000010 df H 16.625115 20.917356 24.076095 0.000022 0.000009 -0.000060 df H 13.752254 22.626173 24.693088 -0.000029 0.000090 -0.000058 df H 10.771655 32.285553 19.385295 0.000055 0.000007 -0.000045 df H 8.857660 29.723670 18.219682 0.000009 -0.000005 0.000011 df H 11.342451 30.994090 16.292927 0.000026 0.000016 0.000029 df H 21.696922 32.611294 21.996496 0.000040 -0.000007 -0.000067 df H 24.615659 31.554524 20.637404 0.000047 -0.000176 -0.000013 df H 22.458872 29.298567 21.944755 0.000165 -0.000096 -0.000083 df H 22.382640 32.548612 9.442727 0.000020 -0.000006 0.000009 df H 22.248412 33.378831 6.149783 0.000033 -0.000021 -0.000028 df H 24.902132 31.627144 7.370561 -0.000031 -0.000025 0.000025 df H 9.077246 30.189405 6.927183 -0.000028 0.000084 0.000001 df H 11.259459 28.092051 5.390956 -0.000066 -0.000076 0.000109 df H 11.729929 31.461788 5.263983 -0.000134 0.000136 0.000101 df H 20.721419 20.868982 2.431240 0.000127 0.000035 0.000045 df H 22.906806 23.373510 1.766098 -0.000006 0.000207 0.000114 df H 20.784371 23.625082 4.396930 0.000160 0.000176 -0.000016 df H 31.926766 27.403489 5.896572 -0.000012 0.000039 -0.000024 df H 32.701989 25.643302 8.695421 -0.000021 -0.000012 -0.000042 df H 32.832065 29.029641 8.736479 0.000008 -0.000008 0.000005 df H 27.810537 30.952497 17.835843 -0.000009 0.000046 -0.000042 df H 31.188968 30.765629 17.680819 -0.000041 -0.000025 -0.000069 df H 29.595927 30.060220 20.593349 0.000032 0.000009 -0.000018 df H 21.620240 19.689017 24.218639 -0.000033 0.000042 0.000210 df H 24.564660 21.264898 24.816949 -0.000198 0.000020 0.000130 df H 24.203300 19.292403 22.071609 -0.000140 0.000053 -0.000009 df H 33.208019 21.967313 18.367468 0.000013 -0.000002 -0.000054 df H 32.966249 19.286059 16.306831 0.000050 -0.000050 -0.000023 df H 34.464477 18.961056 19.342762 0.000023 -0.000060 -0.000056 df H 26.754108 7.456416 20.629073 0.000071 -0.000031 -0.000015 df H 25.977701 10.490385 21.913714 -0.000066 -0.000069 -0.000040 df H 29.187526 9.376265 21.997863 0.000002 -0.000074 -0.000048 df H 29.043622 9.107014 9.562213 -0.000072 -0.000039 0.000022 df H 30.072784 8.960812 6.325250 -0.000009 0.000009 0.000001 df H 27.163486 7.463189 7.272278 -0.000022 -0.000025 0.000061 df H 33.735422 21.926399 7.433214 -0.000075 -0.000015 0.000030 df H 30.948801 20.996446 5.735364 -0.000008 -0.000050 -0.000012 df H 33.694085 18.986610 5.763107 0.000013 0.000024 0.000067 df H 22.412011 15.049902 4.353817 0.000072 -0.000020 0.000056 df H 20.101064 16.545641 2.386476 0.000012 0.000038 0.000006 df H 21.159507 13.412204 1.653823 -0.000094 0.000070 -0.000055 df H 17.951876 3.735400 8.431788 -0.000006 0.000025 -0.000071 df H 20.770536 1.855576 8.512067 0.000015 0.000026 0.000031 df H 19.918943 3.511079 5.670988 -0.000013 0.000034 -0.000024 df H 24.675772 4.972840 17.754529 0.000016 -0.000104 -0.000103 df H 22.740541 2.192651 17.626923 0.000049 -0.000080 0.000014 df H 22.911150 3.994732 20.495502 0.000018 -0.000012 0.000009 df H 17.984835 16.012335 24.087722 -0.000045 0.000029 -0.000050 df H 17.913669 12.686049 24.763362 -0.000009 0.000020 -0.000001 df H 16.414554 13.897456 21.965756 -0.000051 -0.000025 0.000016 df binding energy -20.8394237Ha -567.06981eV -13077.197kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0662802Ha Electrostatic = -0.0306685Ha Exchange-correlation = 7.3450236Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3934208Ha ===================== Total DFT-D energy = -18979.0218337Ha Total Energy Binding E Time Iter Ef -18979.021834Ha -20.8394237Ha 42.9m 14 Df binding energy extrapolated to T=0K -20.8394237 Ha -567.06981 eV Evaluating last optimization step: Predicted energy change = -0.279E-04 Ha Actual energy change = -0.505E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.328661 9.841602 9.398926 2 S 6.978026 10.274203 11.377096 3 Au 8.938914 11.193997 4.729643 4 S 7.833968 11.920271 2.690711 5 Au 9.508949 12.853355 7.093820 6 Au 11.626343 14.263448 8.328339 7 Au 7.026381 13.538025 5.839386 8 Au 7.768969 8.152740 7.024467 9 Au 5.454056 9.280400 8.211720 10 Au 8.458100 5.667698 5.783290 11 Au 12.340025 11.888719 7.152333 12 Au 14.246529 10.689893 8.771661 13 Au 11.565183 13.949937 5.500175 14 Au 14.563883 10.820722 5.969940 15 Au 7.165866 11.097008 7.059022 16 S 3.766194 7.876447 9.231757 17 S 16.663514 9.910782 5.163506 18 Au 12.727366 8.980835 7.140164 19 Au 10.650438 11.464259 9.455757 20 S 11.680499 12.385309 11.453405 21 Au 11.652304 10.349265 4.774410 22 S 12.868385 10.959652 2.754933 23 Au 12.846821 6.411243 8.318984 24 S 11.266930 15.320908 3.552573 25 S 11.163280 16.368495 9.421836 26 Au 10.468566 7.002812 7.097267 27 S 14.877888 5.693793 9.414136 28 Au 12.687206 6.708790 5.486139 29 S 14.102770 6.321632 3.581168 30 S 15.836704 10.156095 10.494174 31 Au 8.415093 5.922173 8.601452 32 S 7.102862 4.738555 10.225738 33 S 6.672541 4.347387 4.826601 34 S 6.824149 15.788123 4.962423 35 Au 10.900598 8.641092 9.449423 36 S 11.137361 7.267847 11.439771 37 Au 9.565966 8.430541 4.717339 38 S 9.575777 7.121612 2.665394 39 Au 7.238677 13.387070 8.644663 40 Au 5.824814 9.362838 5.394804 41 S 4.719566 8.394769 3.494687 42 S 6.813076 14.946297 10.435019 43 Au 5.449685 6.318689 9.714313 44 Au 5.715793 6.383934 4.171110 45 Au 8.991941 15.645860 9.919879 46 Au 9.044018 15.551079 4.252387 47 Au 15.336374 7.938964 9.915388 48 Au 15.374992 8.116896 4.382359 49 Au 10.515601 5.242469 3.728476 50 S 11.537820 3.323758 4.639607 51 Au 11.054198 3.467892 6.934200 52 Au 10.893080 5.257626 10.232273 53 S 10.661690 3.135943 9.224415 54 Au 13.978932 12.740041 3.818875 55 S 15.090047 14.611941 4.717178 56 Au 15.144947 14.178872 7.024300 57 Au 13.568990 13.208275 10.303732 58 S 15.541811 14.071927 9.335164 59 Au 5.708821 12.024734 3.692328 60 S 3.511474 12.081009 4.546881 61 Au 3.835070 12.393522 6.852597 62 Au 5.373552 11.506624 10.163807 63 S 3.671579 12.801575 9.160050 64 Au 10.000778 9.985623 7.089784 65 C 2.961333 8.276145 4.026653 66 C 7.182482 3.568709 3.240985 67 C 3.301157 8.507330 10.894348 68 C 6.633725 3.212617 9.313654 69 C 2.087621 11.974464 9.586777 70 C 2.777037 13.675722 4.009190 71 C 7.734776 10.393539 1.673649 72 C 7.926339 11.557404 12.286261 73 C 5.689828 16.173842 9.646758 74 C 11.968400 16.453535 11.073575 75 C 12.096967 16.906268 3.979917 76 C 5.854708 15.810332 3.398966 77 C 11.606432 11.815039 1.729243 78 C 16.851873 14.487160 4.216194 79 C 15.600843 15.847069 9.803656 80 C 12.306675 10.910965 12.353866 81 C 17.440460 10.536179 9.673817 82 C 14.510382 4.972566 11.066392 83 C 15.044581 4.801418 4.014460 84 C 17.225979 10.755216 3.630745 85 C 10.971334 7.800860 1.686336 86 C 10.526768 1.888835 4.097171 87 C 12.130937 2.168763 9.750029 88 C 9.532659 7.467693 12.309191 89 H 2.460138 7.542559 3.382644 90 H 2.517498 9.270408 3.892002 91 H 2.884964 7.972476 5.076308 92 H 6.284262 3.408782 2.631490 93 H 7.638616 2.599896 3.478010 94 H 7.903135 4.193855 2.702099 95 H 4.173724 8.860632 11.453150 96 H 2.811171 7.688963 11.437391 97 H 2.592763 9.333288 10.759212 98 H 7.510301 2.552337 9.320735 99 H 6.343181 3.434046 8.280721 100 H 5.801153 2.738521 9.849159 101 H 1.965417 12.022763 10.676324 102 H 2.081154 10.934640 9.244337 103 H 1.278085 12.532272 9.099436 104 H 1.752528 13.718291 4.399751 105 H 2.759988 13.691775 2.912590 106 H 3.356765 14.520942 4.390224 107 H 7.396801 9.535956 2.264251 108 H 8.739759 10.197786 1.280868 109 H 7.042228 10.578499 0.843224 110 H 8.265554 12.354585 11.617485 111 H 8.797632 11.068988 12.740521 112 H 7.277379 11.973255 13.067020 113 H 5.700114 17.084779 10.258256 114 H 4.687272 15.729089 9.641440 115 H 6.002167 16.401366 8.621846 116 H 11.481517 17.257154 11.640044 117 H 13.026046 16.697935 10.920844 118 H 11.884723 15.504134 11.612664 119 H 11.844383 17.223984 4.996876 120 H 11.773352 17.663316 3.254325 121 H 13.177641 16.736364 3.900333 122 H 4.803472 15.975545 3.665708 123 H 5.958249 14.865673 2.852771 124 H 6.207211 16.648861 2.785580 125 H 10.965303 11.043390 1.286557 126 H 12.121760 12.368729 0.934579 127 H 10.998615 12.501855 2.326755 128 H 16.894917 14.501302 3.120332 129 H 17.305147 13.569851 4.601419 130 H 17.373981 15.361824 4.623145 131 H 14.716702 16.379356 9.438322 132 H 16.504491 16.280470 9.356287 133 H 15.661490 15.907183 10.897531 134 H 11.440939 10.418979 12.815952 135 H 12.999058 11.252899 13.132564 136 H 12.807835 10.209100 11.679792 137 H 17.572927 11.624601 9.719645 138 H 17.444988 10.205743 8.629203 139 H 18.237816 10.033759 10.235749 140 H 14.157664 3.945766 10.916435 141 H 13.746807 5.551273 11.596238 142 H 15.445373 4.961706 11.640768 143 H 15.369223 4.819224 5.060105 144 H 15.913832 4.741857 3.347178 145 H 14.374298 3.949350 3.848324 146 H 17.852016 11.602950 3.933487 147 H 16.377400 11.110841 3.035024 148 H 17.830142 10.047281 3.049705 149 H 11.859925 7.964065 2.303941 150 H 10.637025 8.755576 1.262869 151 H 11.197129 7.097433 0.875166 152 H 9.499724 1.976688 4.461910 153 H 10.991294 0.981928 4.504392 154 H 10.540651 1.857983 3.000958 155 H 13.057856 2.631513 9.395292 156 H 12.033776 1.160301 9.327766 157 H 12.124058 2.113921 10.845753 158 H 9.517165 8.473363 12.746674 159 H 9.479505 6.713168 13.104207 160 H 8.686208 7.354217 11.623778 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.263E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.140660 Norm of Displacement of Cartesian Coordinates: 0.161728 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 97 -18979.0218337 -0.0000505 0.000391 0.040003 Step 97 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.504892E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.391410E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.400034E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628194Ha -20.4457839Ha 1.46E-02 42.9m 1 Ef -18978.621417Ha -20.4390072Ha 1.14E-02 42.9m 2 Ef -18978.629216Ha -20.4468064Ha 2.50E-03 43.0m 3 Ef -18978.628515Ha -20.4461046Ha 1.22E-03 43.0m 4 Ef -18978.628406Ha -20.4459962Ha 8.35E-04 43.0m 5 Ef -18978.628367Ha -20.4459572Ha 5.71E-04 43.0m 6 Ef -18978.628365Ha -20.4459549Ha 9.09E-05 43.0m 7 Ef -18978.628386Ha -20.4459755Ha 3.78E-05 43.1m 8 Ef -18978.628389Ha -20.4459793Ha 1.84E-05 43.1m 9 Ef -18978.628391Ha -20.4459807Ha 1.06E-05 43.1m 10 Ef -18978.628392Ha -20.4459822Ha 4.30E-06 43.1m 11 Ef -18978.628393Ha -20.4459831Ha 1.99E-06 43.1m 12 Ef -18978.628394Ha -20.4459836Ha 8.73E-07 43.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17057Ha -4.641eV Energy of Lowest Unoccupied Molecular Orbital: -0.11485Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.738478 18.595156 17.765711 0.000507 -0.000040 0.000213 df S 13.188552 19.415824 21.503482 0.000119 0.000259 0.000144 df Au 16.890225 21.153719 8.942920 0.000148 -0.000029 -0.000085 df S 14.806416 22.529332 5.091833 0.000097 -0.000518 0.000345 df Au 17.970170 24.287071 13.408610 -0.000178 -0.000124 -0.000113 df Au 21.972424 26.953564 15.742360 -0.000502 -0.002436 0.000251 df Au 13.279288 25.584959 11.036013 0.000595 -0.002422 -0.000385 df Au 14.682134 15.406037 13.278819 0.001195 0.000264 -0.000980 df Au 10.305372 17.533953 15.521823 0.002046 0.000627 0.000232 df Au 15.981365 10.711524 10.927977 0.001710 0.001020 -0.000719 df Au 23.322731 22.467583 13.518846 -0.000204 -0.000720 -0.000037 df Au 26.924594 20.198997 16.576639 0.002741 0.000100 0.000261 df Au 21.856178 26.363090 10.397006 0.000904 0.002634 -0.000248 df Au 27.523892 20.447487 11.284579 -0.002703 0.000319 -0.000295 df Au 13.539021 20.969715 13.345808 -0.000728 0.000751 -0.000605 df S 7.118015 14.881884 17.447855 -0.000195 -0.000556 0.000327 df S 31.494504 18.730349 9.763382 -0.000078 -0.000142 -0.000190 df Au 24.050120 16.971165 13.494542 0.000155 0.000180 -0.000976 df Au 20.128280 21.662818 17.871540 0.000143 -0.000143 0.000344 df S 22.072959 23.402374 21.647305 0.000025 -0.000398 -0.000061 df Au 22.019430 19.555967 9.025808 0.000084 -0.000028 0.000049 df S 24.316657 20.709533 5.209557 0.000291 -0.000009 0.000229 df Au 24.274295 12.112546 15.720013 -0.001949 0.001594 0.000394 df S 21.300532 28.948840 6.710757 -0.000221 -0.000308 0.000208 df S 21.096097 30.932079 17.810296 0.000014 0.000161 -0.000233 df Au 19.782031 13.228936 13.414191 0.000012 0.000308 0.000123 df S 28.114336 10.758894 17.788635 0.000238 -0.000042 -0.000187 df Au 23.973757 12.679645 10.368419 0.001905 -0.001467 0.000066 df S 26.655376 11.948781 6.772188 -0.000101 -0.000006 -0.000118 df S 29.940072 19.189791 19.824040 0.000117 -0.000103 -0.000025 df Au 15.900698 11.187901 16.256765 -0.001589 -0.002689 0.000330 df S 13.419282 8.949685 19.324678 -0.000133 -0.000116 -0.000793 df S 12.608199 8.218384 9.112149 -0.000500 0.000413 0.000245 df S 12.901303 29.832144 9.365978 0.000586 -0.000033 0.000376 df Au 20.599754 16.327148 17.856582 -0.000119 0.000372 0.000365 df S 21.042495 13.731133 21.616187 -0.000392 -0.000050 -0.000025 df Au 18.071679 15.930889 8.918803 -0.000130 0.000007 0.000222 df S 18.095275 13.460654 5.038327 0.000764 0.000503 0.000145 df Au 13.680289 25.297489 16.337027 -0.001176 0.002525 -0.000087 df Au 11.006540 17.692932 10.199996 -0.002128 -0.000993 -0.000093 df S 8.908494 15.868099 6.611784 0.000221 0.000058 0.000135 df S 12.865959 28.254691 19.707036 0.000042 0.000169 -0.000039 df Au 10.299800 11.941753 18.354264 -0.000033 0.000753 0.000668 df Au 10.798259 12.068778 7.883132 0.000230 -0.000104 -0.000148 df Au 16.988069 29.570086 18.741710 0.000063 -0.000371 0.000550 df Au 17.097819 29.383908 8.028658 -0.000092 0.000494 -0.000358 df Au 28.986378 15.001311 18.730932 -0.000466 0.000060 0.000229 df Au 29.062220 15.340911 8.284020 0.000162 0.000126 0.000025 df Au 19.871662 9.910344 7.048173 -0.001054 -0.000661 -0.000383 df S 21.796712 6.281940 8.771780 0.000596 0.000347 0.000188 df Au 20.892235 6.548772 13.109747 -0.000084 0.000110 0.000102 df Au 20.583414 9.929338 19.338804 0.000460 -0.000127 -0.000084 df S 20.156253 5.917283 17.437228 -0.000131 0.000124 -0.000057 df Au 26.416721 24.073068 7.219174 0.000171 -0.000177 -0.000091 df S 28.521094 27.608662 8.915029 -0.000098 -0.000137 0.000054 df Au 28.620200 26.793912 13.275574 -0.000271 0.000271 0.000067 df Au 25.641692 24.955359 19.472471 -0.000526 0.001074 -0.000011 df S 29.367286 26.595220 17.642980 0.000404 -0.000417 -0.000052 df Au 10.787925 22.723295 6.980434 -0.000007 0.000993 -0.000377 df S 6.635175 22.834060 8.593792 -0.000155 -0.000576 0.000057 df Au 7.243190 23.419596 12.951642 0.000054 0.000444 0.000019 df Au 10.155535 21.744110 19.209093 -0.000216 -0.000373 -0.000149 df S 6.933945 24.183692 17.312748 0.000060 -0.000062 0.000221 df Au 18.898376 18.868661 13.401366 -0.000481 -0.000611 0.001199 df C 5.589872 15.637404 7.630363 -0.000205 -0.000052 -0.000020 df C 13.572903 6.759522 6.109098 -0.000190 0.000253 0.000009 df C 6.239592 16.072601 20.591481 0.000417 -0.000218 -0.000665 df C 12.532886 6.069636 17.595093 0.000235 0.000665 0.000348 df C 3.943690 22.615291 18.119196 0.000118 -0.000243 0.000084 df C 5.254167 25.850171 7.577278 0.000123 -0.000084 0.000102 df C 14.623651 19.646241 3.168167 0.000025 0.000020 0.000218 df C 14.980170 21.843805 23.218819 0.000205 -0.000210 0.000175 df C 10.748773 30.567685 18.198472 -0.000124 0.000006 0.000025 df C 22.607651 31.087395 20.937013 -0.000331 0.000387 0.000228 df C 22.864290 31.948611 7.514363 0.000015 0.000002 -0.000025 df C 11.072747 29.872148 6.409315 0.000126 -0.000176 -0.000383 df C 21.933047 22.329354 3.269872 -0.000626 -0.000357 -0.000274 df C 31.851484 27.371769 7.970269 0.000242 -0.000007 -0.000033 df C 29.464749 29.948810 18.528204 -0.000131 -0.000287 0.000021 df C 23.253791 20.613726 23.346019 0.000501 -0.000192 -0.000398 df C 32.965182 19.906771 18.261928 -0.000167 0.000011 0.000019 df C 27.419817 9.404134 20.914877 -0.000021 0.000314 0.000051 df C 28.427985 9.072012 7.590164 0.000121 -0.000135 -0.000105 df C 32.555333 20.327666 6.866955 -0.000067 -0.000051 0.000111 df C 20.734039 14.745825 3.194571 -0.000267 -0.000204 0.000231 df C 19.881081 3.574995 7.746242 0.000075 -0.000154 0.000113 df C 22.937789 4.092566 18.427811 0.000037 0.000085 0.000232 df C 18.007337 14.110245 23.255635 0.000190 -0.000014 -0.000077 df H 4.640235 14.251398 6.415211 0.000034 0.000006 0.000017 df H 4.747617 17.515593 7.382050 0.000029 0.000017 0.000019 df H 5.455426 15.060372 9.613552 0.000014 0.000027 0.000003 df H 11.875106 6.458625 4.957895 0.000030 -0.000080 0.000054 df H 14.438234 4.928393 6.548705 0.000042 -0.000009 -0.000047 df H 14.932344 7.946858 5.094569 0.000059 -0.000044 0.000022 df H 7.890184 16.731604 21.650554 -0.000035 0.000088 0.000057 df H 5.307108 14.527220 21.613622 -0.000067 0.000022 0.000077 df H 4.907365 17.638734 20.337308 -0.000153 -0.000039 0.000091 df H 14.188632 4.820861 17.606996 -0.000035 -0.000079 -0.000009 df H 11.985552 6.491501 15.643271 -0.000078 -0.000058 -0.000020 df H 10.957639 5.172547 18.603232 -0.000027 -0.000045 -0.000035 df H 3.712177 22.710539 20.177772 -0.000082 0.000240 -0.000051 df H 3.936829 20.649017 17.475978 0.000004 0.000050 -0.000025 df H 2.411745 23.663658 17.195473 -0.000025 0.000001 -0.000005 df H 3.317205 25.933992 8.312812 -0.000011 -0.000029 0.000024 df H 5.225491 25.882127 5.505152 -0.000031 0.000060 -0.000013 df H 6.351117 27.444864 8.300788 -0.000005 0.000001 -0.000016 df H 13.983220 18.023798 4.280673 -0.000069 -0.000002 -0.000019 df H 16.523769 19.277162 2.428080 -0.000018 0.000021 -0.000089 df H 13.317667 19.995976 1.596383 0.000030 0.000053 -0.000054 df H 15.621901 23.347064 21.951915 -0.000116 0.000062 0.000042 df H 16.625746 20.922288 24.080180 -0.000014 0.000024 -0.000105 df H 13.751960 22.633159 24.690742 -0.000055 0.000095 -0.000097 df H 10.764643 32.295013 19.345291 0.000056 0.000029 -0.000020 df H 8.854285 29.727171 18.186716 0.000028 -0.000007 -0.000003 df H 11.345006 30.987465 16.261192 0.000016 0.000016 -0.000006 df H 21.686924 32.607283 22.004828 0.000033 -0.000038 -0.000111 df H 24.608458 31.544505 20.655613 0.000090 -0.000204 -0.000011 df H 22.442609 29.293047 21.954249 0.000216 -0.000094 -0.000077 df H 22.383727 32.552071 9.434348 0.000005 0.000005 0.000003 df H 22.252102 33.375589 6.139755 0.000015 -0.000028 -0.000006 df H 24.907137 31.629968 7.366920 -0.000019 -0.000039 0.000018 df H 9.085275 30.181159 6.911279 -0.000013 0.000071 0.000018 df H 11.272451 28.088355 5.375886 -0.000073 -0.000018 0.000092 df H 11.738527 31.458305 5.252423 -0.000142 0.000084 0.000142 df H 20.719416 20.873405 2.432406 0.000105 0.000042 0.000004 df H 22.910147 23.373934 1.769021 0.000018 0.000226 0.000132 df H 20.787218 23.630031 4.398410 0.000210 0.000206 -0.000058 df H 31.934104 27.394289 5.899433 -0.000012 0.000042 -0.000026 df H 32.708302 25.640513 8.703151 -0.000025 -0.000013 -0.000026 df H 32.835396 29.027035 8.737333 -0.000054 -0.000018 0.000026 df H 27.792410 30.949149 17.833701 0.000028 0.000045 -0.000067 df H 31.171543 30.775376 17.687857 0.000001 0.000040 -0.000046 df H 29.574506 30.062810 20.595633 0.000054 0.000010 -0.000003 df H 21.616674 19.685750 24.218972 -0.000039 0.000063 0.000195 df H 24.563376 21.257002 24.818030 -0.000162 0.000016 0.000170 df H 24.198767 19.286364 22.071506 -0.000129 -0.000007 -0.000003 df H 33.216196 21.963602 18.346990 0.000024 -0.000001 -0.000037 df H 32.967367 19.281410 16.288247 0.000063 -0.000043 -0.000003 df H 34.475732 18.958241 19.319337 0.000033 -0.000038 -0.000041 df H 26.744440 7.465974 20.637045 0.000073 -0.000079 0.000007 df H 25.983334 10.505981 21.916257 -0.000080 -0.000077 -0.000074 df H 29.188751 9.377912 21.997083 0.000038 -0.000109 -0.000028 df H 29.041438 9.103498 9.566181 -0.000072 -0.000027 0.000008 df H 30.070367 8.956134 6.329200 -0.000029 0.000024 0.000009 df H 27.157115 7.465407 7.275155 -0.000028 0.000005 0.000046 df H 33.746593 21.924092 7.437980 -0.000030 -0.000001 -0.000016 df H 30.950964 21.008706 5.747565 0.000005 -0.000017 -0.000028 df H 33.688340 18.988429 5.761388 0.000039 0.000006 0.000016 df H 22.411438 15.053583 4.363892 0.000001 -0.000021 -0.000017 df H 20.104226 16.551048 2.395275 0.000046 0.000042 0.000031 df H 21.164364 13.418764 1.660620 -0.000050 0.000074 -0.000069 df H 17.941885 3.742330 8.439959 -0.000005 0.000035 -0.000074 df H 20.758186 1.858354 8.510020 0.000001 0.000049 -0.000003 df H 19.902218 3.520177 5.674508 -0.000026 0.000025 -0.000033 df H 24.686954 4.969550 17.754565 -0.000021 -0.000088 -0.000140 df H 22.753081 2.187709 17.628552 -0.000026 -0.000011 -0.000011 df H 22.925761 3.988768 20.498185 -0.000042 0.000007 -0.000044 df H 17.978716 16.009818 24.084154 -0.000045 0.000019 -0.000056 df H 17.902814 12.682488 24.755925 -0.000010 0.000003 0.000010 df H 16.410350 13.898731 21.956912 -0.000005 -0.000025 0.000015 df binding energy -20.8394725Ha -567.07114eV -13077.228kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.0920590Ha Electrostatic = -0.0046523Ha Exchange-correlation = 7.3448054Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3934890Ha ===================== Total DFT-D energy = -18979.0218826Ha Total Energy Binding E Time Iter Ef -18979.021883Ha -20.8394725Ha 43.3m 14 Df binding energy extrapolated to T=0K -20.8394725 Ha -567.07114 eV Evaluating last optimization step: Predicted energy change = -0.263E-04 Ha Actual energy change = -0.489E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.328444 9.840133 9.401209 2 S 6.979081 10.274411 11.379152 3 Au 8.937922 11.194066 4.732389 4 S 7.835218 11.922009 2.694482 5 Au 9.509404 12.852165 7.095531 6 Au 11.627306 14.263212 8.330498 7 Au 7.027096 13.538977 5.840006 8 Au 7.769450 8.152523 7.026848 9 Au 5.453368 9.278568 8.213795 10 Au 8.456974 5.668294 5.782837 11 Au 12.341858 11.889333 7.153865 12 Au 14.247881 10.688849 8.771980 13 Au 11.565792 13.950746 5.501859 14 Au 14.565016 10.820344 5.971542 15 Au 7.164542 11.096696 7.062297 16 S 3.766691 7.875154 9.233007 17 S 16.666174 9.911674 5.166559 18 Au 12.726776 8.980754 7.141004 19 Au 10.651427 11.463470 9.457212 20 S 11.680507 12.384003 11.455261 21 Au 11.652181 10.348572 4.776252 22 S 12.867821 10.959013 2.756779 23 Au 12.845404 6.409683 8.318673 24 S 11.271756 15.319067 3.551180 25 S 11.163574 16.368551 9.424803 26 Au 10.468200 7.000452 7.098484 27 S 14.877466 5.693361 9.413340 28 Au 12.686366 6.709779 5.486731 29 S 14.105418 6.323023 3.583688 30 S 15.843604 10.154800 10.490430 31 Au 8.414287 5.920382 8.602710 32 S 7.101178 4.735970 10.226179 33 S 6.671971 4.348982 4.821942 34 S 6.827075 15.786491 4.956262 35 Au 10.900921 8.639954 9.449296 36 S 11.135209 7.266203 11.438794 37 Au 9.563121 8.430264 4.719627 38 S 9.575607 7.123071 2.666168 39 Au 7.239297 13.386855 8.645182 40 Au 5.824410 9.362697 5.397605 41 S 4.714172 8.397036 3.498805 42 S 6.808372 14.951739 10.428514 43 Au 5.450419 6.319303 9.712658 44 Au 5.714193 6.386522 4.171574 45 Au 8.989699 15.647816 9.917686 46 Au 9.047776 15.549294 4.248583 47 Au 15.338931 7.938352 9.911982 48 Au 15.379065 8.118060 4.383714 49 Au 10.515631 5.244328 3.729732 50 S 11.534323 3.324259 4.641826 51 Au 11.055695 3.465461 6.937379 52 Au 10.892273 5.254379 10.233654 53 S 10.666230 3.131291 9.227384 54 Au 13.979127 12.738919 3.820222 55 S 15.092713 14.609875 4.717630 56 Au 15.145157 14.178728 7.025131 57 Au 13.568999 13.205807 10.304388 58 S 15.540498 14.073584 9.336263 59 Au 5.708724 12.024650 3.693886 60 S 3.511183 12.083264 4.547639 61 Au 3.832931 12.393116 6.853714 62 Au 5.374078 11.506487 10.165014 63 S 3.669285 12.797459 9.161512 64 Au 10.000590 9.984865 7.091698 65 C 2.958033 8.274958 4.037814 66 C 7.182471 3.576985 3.232795 67 C 3.301850 8.505254 10.896542 68 C 6.632118 3.211913 9.310922 69 C 2.086911 11.967497 9.588265 70 C 2.780385 13.679322 4.009723 71 C 7.738503 10.396343 1.676522 72 C 7.927165 11.559244 12.286870 73 C 5.688006 16.175722 9.630217 74 C 11.963454 16.450741 11.079390 75 C 12.099261 16.906477 3.976430 76 C 5.859446 15.807660 3.391664 77 C 11.606469 11.816186 1.730342 78 C 16.855080 14.484516 4.217685 79 C 15.592074 15.848228 9.804703 80 C 12.305376 10.908314 12.354181 81 C 17.444423 10.534210 9.663796 82 C 14.509942 4.976453 11.067676 83 C 15.043442 4.800702 4.016542 84 C 17.227540 10.756938 3.633836 85 C 10.971981 7.803155 1.690494 86 C 10.520615 1.891806 4.099135 87 C 12.138155 2.165692 9.751578 88 C 9.529072 7.466820 12.306352 89 H 2.455507 7.541515 3.394783 90 H 2.512331 9.268853 3.906413 91 H 2.886887 7.969606 5.087273 92 H 6.284035 3.417757 2.623605 93 H 7.640384 2.607993 3.465426 94 H 7.901856 4.205296 2.695930 95 H 4.175305 8.853983 11.456980 96 H 2.808401 7.687474 11.437436 97 H 2.596866 9.334016 10.762040 98 H 7.508300 2.551090 9.317221 99 H 6.342481 3.435154 8.278063 100 H 5.798533 2.737194 9.844406 101 H 1.964399 12.017900 10.677617 102 H 2.083280 10.926989 9.247889 103 H 1.276240 12.522268 9.099452 104 H 1.755389 13.723678 4.398951 105 H 2.765211 13.696232 2.913201 106 H 3.360866 14.523197 4.392588 107 H 7.399601 9.537783 2.265235 108 H 8.744002 10.201035 1.284885 109 H 7.047406 10.581415 0.844769 110 H 8.266754 12.354734 11.616453 111 H 8.797966 11.071598 12.742683 112 H 7.277224 11.976952 13.065778 113 H 5.696404 17.089785 10.237087 114 H 4.685486 15.730941 9.623996 115 H 6.003519 16.397860 8.605052 116 H 11.476226 17.255031 11.644453 117 H 13.022235 16.692633 10.930480 118 H 11.876117 15.501213 11.617688 119 H 11.844958 17.225814 4.992442 120 H 11.775305 17.661601 3.249018 121 H 13.180289 16.737858 3.898406 122 H 4.807720 15.971181 3.657291 123 H 5.965124 14.863717 2.844797 124 H 6.211761 16.647018 2.779462 125 H 10.964243 11.045730 1.287174 126 H 12.123527 12.368953 0.936126 127 H 11.000122 12.504474 2.327538 128 H 16.898800 14.496433 3.121845 129 H 17.308488 13.568375 4.605509 130 H 17.375743 15.360446 4.623597 131 H 14.707110 16.377584 9.437188 132 H 16.495270 16.285628 9.360011 133 H 15.650155 15.908554 10.898740 134 H 11.439051 10.417250 12.816128 135 H 12.998379 11.248721 13.133136 136 H 12.805436 10.205904 11.679738 137 H 17.577254 11.622638 9.708809 138 H 17.445579 10.203283 8.619369 139 H 18.243772 10.032269 10.223353 140 H 14.152548 3.950823 10.920654 141 H 13.749788 5.559525 11.597584 142 H 15.446022 4.962577 11.640355 143 H 15.368067 4.817364 5.062205 144 H 15.912553 4.739382 3.349268 145 H 14.370926 3.950523 3.849846 146 H 17.857928 11.601730 3.936010 147 H 16.378545 11.117328 3.041481 148 H 17.827102 10.048244 3.048795 149 H 11.859622 7.966013 2.309272 150 H 10.638698 8.758437 1.267525 151 H 11.199699 7.100904 0.878762 152 H 9.494437 1.980356 4.466234 153 H 10.984759 0.983398 4.503309 154 H 10.531800 1.862798 3.002820 155 H 13.063774 2.629773 9.395311 156 H 12.040412 1.157686 9.328628 157 H 12.131790 2.110765 10.847172 158 H 9.513927 8.472031 12.744786 159 H 9.473761 6.711284 13.100271 160 H 8.683983 7.354892 11.619098 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.251E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.142537 Norm of Displacement of Cartesian Coordinates: 0.164902 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 98 -18979.0218826 -0.0000489 0.000402 0.040892 Step 98 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.488542E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.402250E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.408921E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628159Ha -20.4457488Ha 1.46E-02 43.3m 1 Ef -18978.621398Ha -20.4389884Ha 1.14E-02 43.3m 2 Ef -18978.629198Ha -20.4467875Ha 2.50E-03 43.4m 3 Ef -18978.628498Ha -20.4460882Ha 1.22E-03 43.4m 4 Ef -18978.628390Ha -20.4459799Ha 8.35E-04 43.4m 5 Ef -18978.628351Ha -20.4459409Ha 5.70E-04 43.4m 6 Ef -18978.628348Ha -20.4459384Ha 9.09E-05 43.4m 7 Ef -18978.628369Ha -20.4459590Ha 3.78E-05 43.5m 8 Ef -18978.628373Ha -20.4459628Ha 1.84E-05 43.5m 9 Ef -18978.628374Ha -20.4459642Ha 1.06E-05 43.5m 10 Ef -18978.628376Ha -20.4459656Ha 4.73E-06 43.5m 11 Ef -18978.628377Ha -20.4459665Ha 2.20E-06 43.5m 12 Ef -18978.628377Ha -20.4459670Ha 9.29E-07 43.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17053Ha -4.640eV Energy of Lowest Unoccupied Molecular Orbital: -0.11491Ha -3.127eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.736887 18.593432 17.769511 0.000323 -0.000085 0.000247 df S 13.188707 19.416685 21.506461 0.000201 0.000081 0.000099 df Au 16.887532 21.154558 8.947690 -0.000008 0.000045 -0.000206 df S 14.805908 22.531301 5.098219 0.000138 -0.000542 0.000413 df Au 17.971559 24.285315 13.411517 -0.000257 -0.000206 -0.000088 df Au 21.975097 26.953496 15.745877 -0.000401 -0.002489 0.000254 df Au 13.281025 25.587284 11.037232 0.000569 -0.002209 -0.000379 df Au 14.681966 15.406417 13.283562 0.001277 0.000308 -0.000963 df Au 10.303933 17.532106 15.525779 0.001919 0.000481 0.000266 df Au 15.977688 10.713663 10.927661 0.001824 0.001065 -0.000696 df Au 23.326338 22.469250 13.521324 -0.000071 -0.000676 -0.000013 df Au 26.927776 20.197000 16.576252 0.002687 0.000123 0.000078 df Au 21.857404 26.365563 10.399933 0.000892 0.002613 -0.000293 df Au 27.526112 20.446829 11.287303 -0.002706 0.000363 -0.000205 df Au 13.537203 20.969592 13.351820 -0.000791 0.000621 -0.000454 df S 7.119871 14.880415 17.449983 0.000144 -0.000681 0.000050 df S 31.499882 18.732024 9.770072 -0.000120 -0.000241 -0.000073 df Au 24.048553 16.971250 13.495591 0.000083 0.000157 -0.001009 df Au 20.130201 21.661708 17.873511 0.000220 -0.000045 0.000376 df S 22.073674 23.400134 21.650154 0.000023 -0.000423 0.000026 df Au 22.019151 19.555314 9.029224 0.000274 -0.000016 0.000029 df S 24.315493 20.709548 5.213299 0.000342 -0.000065 0.000287 df Au 24.270592 12.109551 15.718809 -0.002101 0.001622 0.000272 df S 21.310334 28.946956 6.708229 -0.000113 -0.000375 0.000148 df S 21.097275 30.932452 17.814976 0.000063 0.000319 -0.000290 df Au 19.780211 13.225059 13.416215 0.000124 0.000238 0.000234 df S 28.112546 10.757568 17.786198 0.000328 -0.000020 -0.000259 df Au 23.970812 12.682187 10.368264 0.001855 -0.001409 0.000153 df S 26.659830 11.952867 6.776507 0.000047 -0.000126 -0.000081 df S 29.954217 19.186969 19.815441 0.000180 -0.000114 0.000044 df Au 15.898666 11.184873 16.258501 -0.001591 -0.002653 0.000323 df S 13.416742 8.943025 19.325462 -0.000110 -0.000107 -0.000542 df S 12.605044 8.222112 9.105196 -0.000601 0.000439 0.000311 df S 12.907115 29.829298 9.354457 0.000464 -0.000112 0.000288 df Au 20.599853 16.324443 17.855551 -0.000066 0.000282 0.000328 df S 21.038073 13.726777 21.613526 -0.000215 0.000006 -0.000176 df Au 18.065669 15.930313 8.922644 -0.000273 -0.000083 0.000264 df S 18.095170 13.463030 5.039153 0.000764 0.000528 0.000053 df Au 13.682144 25.296991 16.338013 -0.001117 0.002546 -0.000066 df Au 11.005169 17.694271 10.204906 -0.002126 -0.000972 -0.000034 df S 8.896284 15.873280 6.620048 0.000192 0.000093 0.000053 df S 12.858267 28.265015 19.694174 0.000012 0.000114 -0.000111 df Au 10.302455 11.941999 18.351159 -0.000156 0.001068 0.000528 df Au 10.792151 12.074020 7.884577 0.000219 -0.000122 -0.000121 df Au 16.984930 29.574165 18.736875 0.000076 -0.000419 0.000606 df Au 17.105649 29.381817 8.022105 -0.000097 0.000553 -0.000361 df Au 28.991571 14.999522 18.723814 -0.000541 -0.000018 0.000282 df Au 29.068435 15.344257 8.287264 0.000249 0.000262 -0.000060 df Au 19.870668 9.913394 7.051118 -0.001001 -0.000639 -0.000408 df S 21.789538 6.281522 8.773927 0.000449 0.000267 0.000183 df Au 20.894751 6.540012 13.114017 -0.000059 0.000072 0.000110 df Au 20.581087 9.922187 19.339804 0.000384 -0.000112 -0.000027 df S 20.163785 5.906722 17.441724 -0.000260 0.000180 -0.000127 df Au 26.416724 24.072275 7.222701 0.000086 -0.000165 -0.000081 df S 28.525389 27.606305 8.916923 -0.000050 -0.000156 0.000061 df Au 28.622044 26.794896 13.278264 -0.000294 0.000296 0.000077 df Au 25.642912 24.950474 19.473573 -0.000496 0.001066 -0.000057 df S 29.366493 26.598256 17.646275 0.000424 -0.000316 -0.000018 df Au 10.785862 22.723239 6.984272 -0.000088 0.001007 -0.000366 df S 6.632621 22.838780 8.594672 -0.000106 -0.000556 0.000134 df Au 7.238105 23.419431 12.952685 0.000042 0.000452 0.000012 df Au 10.154875 21.745228 19.211361 -0.000256 -0.000228 -0.000143 df S 6.928961 24.177604 17.314112 0.000068 -0.000184 0.000200 df Au 18.897706 18.867562 13.404545 -0.000507 -0.000677 0.001245 df C 5.582590 15.637336 7.654061 -0.000189 -0.000092 0.000001 df C 13.570089 6.771900 6.097069 -0.000133 0.000123 -0.000122 df C 6.242262 16.068213 20.597456 0.000100 -0.000038 -0.000393 df C 12.532179 6.065143 17.588518 0.000196 0.000460 0.000287 df C 3.942129 22.602379 18.119687 -0.000020 -0.000086 0.000017 df C 5.260696 25.858118 7.575598 0.000136 -0.000089 -0.000081 df C 14.628804 19.648339 3.175000 0.000118 0.000145 0.000353 df C 14.980337 21.846979 23.219581 0.000211 -0.000045 0.000159 df C 10.746751 30.570898 18.166379 -0.000087 -0.000009 0.000010 df C 22.598850 31.080882 20.947039 -0.000275 0.000248 0.000185 df C 22.867494 31.951452 7.508481 0.000012 0.000064 -0.000033 df C 11.084113 29.867878 6.394847 0.000065 -0.000063 -0.000275 df C 21.933811 22.330962 3.271586 -0.000582 -0.000122 -0.000250 df C 31.855917 27.366593 7.973075 0.000277 0.000009 -0.000100 df C 29.449348 29.951348 18.532175 -0.000213 -0.000432 -0.000069 df C 23.249686 20.610459 23.349444 0.000243 -0.000082 -0.000285 df C 32.974327 19.904529 18.243318 -0.000084 -0.000028 -0.000075 df C 27.418878 9.410822 20.916603 -0.000024 0.000260 0.000052 df C 28.426585 9.073620 7.595160 0.000015 -0.000124 -0.000100 df C 32.559359 20.331067 6.873721 -0.000159 -0.000084 0.000164 df C 20.736817 14.749743 3.201902 -0.000327 -0.000220 0.000346 df C 19.868737 3.580186 7.745813 0.000129 -0.000045 0.000110 df C 22.951076 4.086667 18.430273 0.000338 -0.000184 0.000280 df C 18.000720 14.107763 23.250982 -0.000036 0.000045 -0.000022 df H 4.628942 14.251661 6.441755 0.000048 0.000013 0.000026 df H 4.736812 17.514832 7.411987 0.000022 0.000027 0.000016 df H 5.458867 15.057447 9.636991 0.000019 0.000019 -0.000014 df H 11.871501 6.472438 4.946809 0.000048 -0.000072 0.000080 df H 14.437655 4.940620 6.530910 0.000017 0.000016 -0.000057 df H 14.927041 7.963961 5.084824 0.000048 -0.000013 0.000025 df H 7.895812 16.715945 21.659004 0.000015 0.000056 0.000066 df H 5.302825 14.523247 21.613752 -0.000035 0.000001 0.000073 df H 4.918470 17.641191 20.344892 -0.000048 -0.000047 0.000067 df H 14.188597 4.817320 17.599787 -0.000011 -0.000044 -0.000038 df H 11.987720 6.491357 15.636785 -0.000064 -0.000063 -0.000047 df H 10.955366 5.166239 18.592628 -0.000048 -0.000035 -0.000039 df H 3.710413 22.698213 20.178178 -0.000017 0.000186 -0.000057 df H 3.941602 20.635119 17.479173 0.000038 0.000009 0.000034 df H 2.407571 23.644887 17.194015 -0.000001 -0.000055 -0.000018 df H 3.322549 25.947927 8.307400 -0.000017 0.000008 0.000066 df H 5.237003 25.889747 5.503627 -0.000007 0.000031 0.000043 df H 6.360234 27.449743 8.302052 -0.000017 -0.000014 0.000025 df H 13.988607 18.024851 4.286188 -0.000066 -0.000026 -0.000058 df H 16.530230 19.280665 2.437810 -0.000033 0.000009 -0.000074 df H 13.324574 19.995331 1.600988 0.000001 0.000014 -0.000084 df H 15.624586 23.346613 21.949980 -0.000101 -0.000014 0.000055 df H 16.624276 20.925741 24.084386 -0.000034 0.000030 -0.000104 df H 13.751088 22.639328 24.688956 -0.000051 0.000052 -0.000079 df H 10.758480 32.304079 19.304399 0.000036 0.000037 0.000006 df H 8.852272 29.730328 18.152936 0.000032 -0.000006 -0.000009 df H 11.348930 30.980291 16.228663 -0.000004 0.000005 -0.000035 df H 21.677196 32.601714 22.012878 0.000012 -0.000049 -0.000098 df H 24.601444 31.534796 20.673838 0.000089 -0.000132 -0.000004 df H 22.424916 29.286674 21.962925 0.000171 -0.000050 -0.000034 df H 22.382931 32.557319 9.426677 -0.000016 0.000013 -0.000008 df H 22.253807 33.374714 6.130678 -0.000005 -0.000020 0.000012 df H 24.911329 31.637117 7.364156 0.000001 -0.000033 0.000007 df H 9.095120 30.172711 6.892551 0.000005 0.000022 0.000027 df H 11.289749 28.085896 5.359556 -0.000044 0.000044 0.000032 df H 11.751155 31.454967 5.240042 -0.000081 0.000000 0.000112 df H 20.718910 20.875642 2.434262 0.000043 0.000026 -0.000038 df H 22.913191 23.371862 1.769733 0.000034 0.000141 0.000090 df H 20.787744 23.632674 4.398541 0.000158 0.000134 -0.000065 df H 31.939140 27.383614 5.902268 -0.000009 0.000042 -0.000016 df H 32.712599 25.637451 8.711154 -0.000022 -0.000016 -0.000012 df H 32.839109 29.023868 8.736556 -0.000085 -0.000029 0.000043 df H 27.775084 30.945460 17.833598 0.000045 0.000028 -0.000060 df H 31.155430 30.785683 17.697758 0.000034 0.000090 -0.000008 df H 29.553070 30.065008 20.599984 0.000050 0.000015 0.000011 df H 21.610942 19.684188 24.220607 -0.000025 0.000061 0.000096 df H 24.560974 21.251778 24.820995 -0.000042 0.000011 0.000119 df H 24.194147 19.281483 22.075786 -0.000071 -0.000058 0.000001 df H 33.224468 21.961495 18.328151 0.000022 -0.000001 -0.000008 df H 32.970813 19.279251 16.269717 0.000042 -0.000022 0.000015 df H 34.488313 18.957369 19.296985 0.000026 0.000004 -0.000007 df H 26.733014 7.475562 20.644916 0.000055 -0.000096 0.000023 df H 25.990644 10.522238 21.919190 -0.000068 -0.000058 -0.000079 df H 29.190245 9.379057 21.994858 0.000044 -0.000078 0.000008 df H 29.040158 9.104085 9.571146 -0.000043 -0.000004 -0.000011 df H 30.069100 8.954798 6.334577 -0.000032 0.000028 0.000015 df H 27.152921 7.469471 7.279118 -0.000025 0.000032 0.000008 df H 33.759816 21.921051 7.443994 0.000016 0.000022 -0.000054 df H 30.954282 21.022180 5.761361 0.000012 0.000013 -0.000041 df H 33.682485 18.990005 5.760047 0.000063 -0.000008 -0.000033 df H 22.411600 15.057825 4.374402 -0.000049 -0.000029 -0.000079 df H 20.108411 16.555166 2.402112 0.000066 0.000042 0.000064 df H 21.171888 13.423459 1.668491 -0.000002 0.000056 -0.000067 df H 17.931411 3.747869 8.444760 0.000006 0.000030 -0.000046 df H 20.745252 1.860010 8.502301 -0.000007 0.000049 -0.000029 df H 19.884919 3.530295 5.673929 -0.000010 0.000002 -0.000026 df H 24.697570 4.967875 17.755795 -0.000047 -0.000044 -0.000120 df H 22.767433 2.182306 17.630160 -0.000096 0.000050 -0.000010 df H 22.939756 3.982876 20.500536 -0.000068 0.000036 -0.000070 df H 17.974324 16.005963 24.082489 -0.000028 0.000006 -0.000045 df H 17.892392 12.677441 24.748550 -0.000003 -0.000004 0.000027 df H 16.405686 13.900595 21.949299 0.000037 -0.000026 0.000008 df binding energy -20.8395186Ha -567.07240eV -13077.257kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.1181313Ha Electrostatic = 0.0220299Ha Exchange-correlation = 7.3442121Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3935516Ha ===================== Total DFT-D energy = -18979.0219287Ha Total Energy Binding E Time Iter Ef -18979.021929Ha -20.8395186Ha 43.7m 14 Df binding energy extrapolated to T=0K -20.8395186 Ha -567.07240 eV Evaluating last optimization step: Predicted energy change = -0.251E-04 Ha Actual energy change = -0.461E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.327602 9.839221 9.403220 2 S 6.979163 10.274867 11.380729 3 Au 8.936497 11.194510 4.734914 4 S 7.834949 11.923051 2.697861 5 Au 9.510140 12.851235 7.097069 6 Au 11.628720 14.263176 8.332359 7 Au 7.028016 13.540207 5.840652 8 Au 7.769362 8.152725 7.029358 9 Au 5.452606 9.277591 8.215888 10 Au 8.455028 5.669426 5.782669 11 Au 12.343766 11.890215 7.155177 12 Au 14.249565 10.687792 8.771775 13 Au 11.566440 13.952055 5.503408 14 Au 14.566191 10.819996 5.972984 15 Au 7.163579 11.096630 7.065479 16 S 3.767673 7.874377 9.234134 17 S 16.669020 9.912560 5.170099 18 Au 12.725946 8.980799 7.141559 19 Au 10.652443 11.462882 9.458255 20 S 11.680886 12.382818 11.456768 21 Au 11.652033 10.348227 4.778060 22 S 12.867205 10.959021 2.758759 23 Au 12.843444 6.408098 8.318036 24 S 11.276943 15.318069 3.549842 25 S 11.164197 16.368749 9.427279 26 Au 10.467237 6.998400 7.099555 27 S 14.876518 5.692660 9.412051 28 Au 12.684807 6.711124 5.486649 29 S 14.107774 6.325185 3.585973 30 S 15.851089 10.153307 10.485880 31 Au 8.413212 5.918780 8.603628 32 S 7.099834 4.732445 10.226594 33 S 6.670302 4.350954 4.818262 34 S 6.830151 15.784985 4.950165 35 Au 10.900973 8.638523 9.448751 36 S 11.132869 7.263898 11.437385 37 Au 9.559940 8.429959 4.721660 38 S 9.575552 7.124329 2.666605 39 Au 7.240279 13.386591 8.645704 40 Au 5.823684 9.363405 5.400203 41 S 4.707711 8.399778 3.503178 42 S 6.804302 14.957202 10.421708 43 Au 5.451824 6.319434 9.711015 44 Au 5.710961 6.389296 4.172339 45 Au 8.988038 15.649974 9.915127 46 Au 9.051919 15.548188 4.245115 47 Au 15.341679 7.937405 9.908216 48 Au 15.382354 8.119831 4.385431 49 Au 10.515104 5.245942 3.731291 50 S 11.530527 3.324038 4.642962 51 Au 11.057026 3.460826 6.939639 52 Au 10.891042 5.250595 10.234183 53 S 10.670215 3.125702 9.229763 54 Au 13.979128 12.738499 3.822089 55 S 15.094986 14.608628 4.718632 56 Au 15.146133 14.179248 7.026554 57 Au 13.569645 13.203222 10.304971 58 S 15.540079 14.075191 9.338007 59 Au 5.707632 12.024620 3.695918 60 S 3.509832 12.085762 4.548105 61 Au 3.830240 12.393029 6.854266 62 Au 5.373729 11.507079 10.166215 63 S 3.666648 12.794237 9.162234 64 Au 10.000236 9.984284 7.093380 65 C 2.954180 8.274922 4.050355 66 C 7.180982 3.583535 3.226430 67 C 3.303263 8.502932 10.899704 68 C 6.631744 3.209536 9.307443 69 C 2.086085 11.960664 9.588525 70 C 2.783841 13.683527 4.008834 71 C 7.741230 10.397453 1.680138 72 C 7.927253 11.560923 12.287273 73 C 5.686936 16.177423 9.613234 74 C 11.958797 16.447294 11.084696 75 C 12.100957 16.907980 3.973317 76 C 5.865460 15.805400 3.384007 77 C 11.606873 11.817036 1.731249 78 C 16.857426 14.481777 4.219170 79 C 15.583924 15.849571 9.806805 80 C 12.303204 10.906585 12.355993 81 C 17.449262 10.533023 9.653948 82 C 14.509445 4.979992 11.068589 83 C 15.042701 4.801553 4.019186 84 C 17.229671 10.758738 3.637416 85 C 10.973451 7.805228 1.694373 86 C 10.514083 1.894553 4.098908 87 C 12.145187 2.162571 9.752880 88 C 9.525571 7.465507 12.303890 89 H 2.449531 7.541654 3.408830 90 H 2.506613 9.268450 3.922255 91 H 2.888708 7.968058 5.099676 92 H 6.282128 3.425067 2.617739 93 H 7.640078 2.614463 3.456009 94 H 7.899050 4.214346 2.690773 95 H 4.178284 8.845697 11.461451 96 H 2.806134 7.685372 11.437505 97 H 2.602742 9.335316 10.766053 98 H 7.508282 2.549216 9.313406 99 H 6.343628 3.435078 8.274630 100 H 5.797330 2.733856 9.838795 101 H 1.963466 12.011377 10.677832 102 H 2.085806 10.919634 9.249580 103 H 1.274032 12.512335 9.098681 104 H 1.758217 13.731052 4.396087 105 H 2.771303 13.700264 2.912394 106 H 3.365691 14.525778 4.393257 107 H 7.402452 9.538340 2.268153 108 H 8.747421 10.202889 1.290033 109 H 7.051061 10.581074 0.847206 110 H 8.268175 12.354496 11.615429 111 H 8.797188 11.073425 12.744908 112 H 7.276762 11.980217 13.064833 113 H 5.693143 17.094583 10.215448 114 H 4.684421 15.732612 9.606120 115 H 6.005595 16.394064 8.587838 116 H 11.471078 17.252084 11.648714 117 H 13.018523 16.687496 10.940124 118 H 11.866754 15.497841 11.622280 119 H 11.844537 17.228591 4.988383 120 H 11.776208 17.661138 3.244215 121 H 13.182508 16.741641 3.896944 122 H 4.812930 15.966711 3.647381 123 H 5.974278 14.862416 2.836155 124 H 6.218444 16.645252 2.772911 125 H 10.963975 11.046914 1.288156 126 H 12.125139 12.367857 0.936502 127 H 11.000400 12.505872 2.327607 128 H 16.901465 14.490784 3.123346 129 H 17.310762 13.566755 4.609744 130 H 17.377708 15.358769 4.623186 131 H 14.697941 16.375632 9.437134 132 H 16.486743 16.291082 9.365250 133 H 15.638811 15.909717 10.901042 134 H 11.436018 10.416423 12.816993 135 H 12.997108 11.245957 13.134705 136 H 12.802991 10.203322 11.682003 137 H 17.581631 11.621523 9.698840 138 H 17.447403 10.202140 8.609563 139 H 18.250429 10.031808 10.211525 140 H 14.146502 3.955897 10.924819 141 H 13.753657 5.568128 11.599136 142 H 15.446812 4.963183 11.639177 143 H 15.367390 4.817675 5.064833 144 H 15.911882 4.738675 3.352114 145 H 14.368707 3.952674 3.851943 146 H 17.864925 11.600120 3.939192 147 H 16.380301 11.124459 3.048781 148 H 17.824003 10.049078 3.048086 149 H 11.859708 7.968258 2.314834 150 H 10.640913 8.760616 1.271143 151 H 11.203681 7.103388 0.882927 152 H 9.488894 1.983287 4.468774 153 H 10.977915 0.984275 4.499224 154 H 10.522646 1.868152 3.002514 155 H 13.069391 2.628886 9.395962 156 H 12.048007 1.154826 9.329479 157 H 12.139196 2.107647 10.848416 158 H 9.511603 8.469991 12.743904 159 H 9.468246 6.708613 13.096369 160 H 8.681515 7.355878 11.615069 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.236E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.141031 Norm of Displacement of Cartesian Coordinates: 0.161039 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 99 -18979.0219287 -0.0000461 0.000353 0.038913 Step 99 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.460833E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.353245E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.389131E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628145Ha -20.4457350Ha 1.46E-02 43.7m 1 Ef -18978.621389Ha -20.4389789Ha 1.14E-02 43.8m 2 Ef -18978.629188Ha -20.4467780Ha 2.49E-03 43.8m 3 Ef -18978.628490Ha -20.4460798Ha 1.22E-03 43.8m 4 Ef -18978.628382Ha -20.4459718Ha 8.35E-04 43.8m 5 Ef -18978.628343Ha -20.4459329Ha 5.71E-04 43.8m 6 Ef -18978.628340Ha -20.4459304Ha 9.09E-05 43.9m 7 Ef -18978.628361Ha -20.4459510Ha 3.79E-05 43.9m 8 Ef -18978.628365Ha -20.4459548Ha 1.85E-05 43.9m 9 Ef -18978.628366Ha -20.4459562Ha 1.06E-05 43.9m 10 Ef -18978.628368Ha -20.4459575Ha 5.28E-06 43.9m 11 Ef -18978.628368Ha -20.4459584Ha 2.35E-06 44.0m 12 Ef -18978.628369Ha -20.4459589Ha 9.91E-07 44.0m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17048Ha -4.639eV Energy of Lowest Unoccupied Molecular Orbital: -0.11497Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.734247 18.592901 17.772223 0.000098 -0.000092 0.000245 df S 13.186995 19.418382 21.508069 0.000256 -0.000057 0.000047 df Au 16.884523 21.155696 8.951406 -0.000133 0.000125 -0.000271 df S 14.802835 22.530773 5.102558 0.000122 -0.000551 0.000480 df Au 17.973223 24.283955 13.413780 -0.000322 -0.000281 -0.000058 df Au 21.977954 26.953769 15.748869 -0.000314 -0.002532 0.000254 df Au 13.282940 25.589745 11.038196 0.000543 -0.002002 -0.000362 df Au 14.680837 15.407479 13.287813 0.001344 0.000346 -0.000915 df Au 10.302457 17.531631 15.529048 0.001818 0.000366 0.000307 df Au 15.972855 10.716617 10.927419 0.001931 0.001134 -0.000600 df Au 23.329734 22.471483 13.523348 0.000027 -0.000611 0.000017 df Au 26.931026 20.195196 16.575406 0.002648 0.000141 -0.000070 df Au 21.858337 26.368874 10.402646 0.000872 0.002614 -0.000323 df Au 27.528171 20.446518 11.289361 -0.002689 0.000403 -0.000135 df Au 13.536105 20.969767 13.356841 -0.000820 0.000499 -0.000283 df S 7.122652 14.879277 17.451713 0.000330 -0.000675 -0.000334 df S 31.505337 18.734174 9.777061 -0.000167 -0.000311 0.000002 df Au 24.046569 16.971747 13.496095 0.000001 0.000143 -0.001051 df Au 20.131810 21.660569 17.874359 0.000269 0.000063 0.000354 df S 22.074978 23.397210 21.652079 0.000077 -0.000486 0.000091 df Au 22.018714 19.555352 9.032370 0.000461 0.000003 0.000006 df S 24.314559 20.710249 5.217117 0.000229 -0.000072 0.000243 df Au 24.266040 12.106804 15.717289 -0.002238 0.001626 0.000198 df S 21.319864 28.946910 6.706365 -0.000013 -0.000439 0.000088 df S 21.098643 30.932795 17.818905 0.000055 0.000445 -0.000334 df Au 19.777393 13.221947 13.417557 0.000166 0.000157 0.000356 df S 28.109600 10.756236 17.783529 0.000406 -0.000020 -0.000322 df Au 23.966804 12.685543 10.366711 0.001862 -0.001365 0.000154 df S 26.663503 11.958494 6.780142 0.000154 -0.000175 -0.000064 df S 29.968128 19.184278 19.806245 0.000254 -0.000117 0.000066 df Au 15.896216 11.182152 16.258790 -0.001530 -0.002582 0.000233 df S 13.415504 8.934083 19.325350 -0.000054 -0.000042 -0.000260 df S 12.600585 8.226134 9.099923 -0.000659 0.000417 0.000336 df S 12.912520 29.826727 9.343961 0.000328 -0.000206 0.000180 df Au 20.599248 16.321639 17.853833 0.000007 0.000186 0.000248 df S 21.033433 13.722005 21.610627 -0.000075 0.000039 -0.000270 df Au 18.059945 15.929952 8.925458 -0.000416 -0.000172 0.000324 df S 18.096136 13.465405 5.038799 0.000692 0.000485 0.000010 df Au 13.684301 25.296116 16.338672 -0.001054 0.002548 -0.000052 df Au 11.003511 17.696952 10.208419 -0.002143 -0.000939 0.000001 df S 8.882976 15.878578 6.627851 0.000154 0.000132 -0.000037 df S 12.851606 28.274984 19.680990 -0.000032 0.000056 -0.000197 df Au 10.305734 11.939574 18.348841 -0.000173 0.001243 0.000489 df Au 10.783796 12.079031 7.886036 0.000167 -0.000105 -0.000091 df Au 16.982566 29.578459 18.731671 0.000128 -0.000439 0.000647 df Au 17.113329 29.381018 8.016720 -0.000095 0.000616 -0.000366 df Au 28.996232 14.997803 18.716523 -0.000628 -0.000081 0.000348 df Au 29.072664 15.348484 8.292009 0.000269 0.000281 -0.000088 df Au 19.869715 9.916813 7.054612 -0.000960 -0.000630 -0.000378 df S 21.783222 6.280775 8.774013 0.000359 0.000224 0.000150 df Au 20.896821 6.529553 13.116015 -0.000031 0.000015 0.000094 df Au 20.577366 9.915931 19.338446 0.000334 -0.000083 -0.000002 df S 20.168961 5.896699 17.444240 -0.000364 0.000193 -0.000143 df Au 26.416322 24.072628 7.226927 0.000052 -0.000139 -0.000057 df S 28.528426 27.605399 8.919940 0.000004 -0.000163 0.000020 df Au 28.624461 26.797082 13.282143 -0.000290 0.000312 0.000076 df Au 25.645047 24.945383 19.474774 -0.000462 0.001041 -0.000099 df S 29.366790 26.601827 17.650843 0.000429 -0.000334 0.000013 df Au 10.782739 22.722518 6.988670 -0.000164 0.001035 -0.000302 df S 6.628576 22.843387 8.594342 -0.000022 -0.000601 0.000195 df Au 7.232465 23.419887 12.952065 0.000029 0.000437 -0.000004 df Au 10.153298 21.747723 19.212215 -0.000286 -0.000121 -0.000129 df S 6.923909 24.173751 17.313523 0.000092 -0.000248 0.000143 df Au 18.896752 18.866832 13.406895 -0.000523 -0.000730 0.001293 df C 5.574748 15.640123 7.678489 -0.000103 -0.000087 0.000028 df C 13.565652 6.780611 6.088816 -0.000017 -0.000034 -0.000190 df C 6.247903 16.063151 20.604427 -0.000223 0.000108 0.000003 df C 12.532746 6.057503 17.580964 0.000083 0.000099 0.000134 df C 3.940764 22.590664 18.117388 -0.000129 0.000120 -0.000070 df C 5.266124 25.866429 7.572525 0.000094 -0.000057 -0.000199 df C 14.629749 19.646965 3.180405 0.000159 0.000213 0.000298 df C 14.979205 21.849643 23.219833 0.000106 0.000133 0.000069 df C 10.746250 30.574764 18.135375 -0.000007 -0.000007 -0.000007 df C 22.591330 31.072868 20.955695 -0.000095 -0.000008 0.000048 df C 22.870912 31.955188 7.505451 0.000004 0.000088 -0.000020 df C 11.095844 29.862628 6.381237 -0.000032 0.000074 -0.000037 df C 21.934757 22.330960 3.273669 -0.000303 0.000179 -0.000148 df C 31.858353 27.360897 7.976597 0.000191 0.000021 -0.000109 df C 29.436395 29.955307 18.537417 -0.000189 -0.000395 -0.000141 df C 23.245758 20.608159 23.354810 -0.000082 0.000038 -0.000021 df C 32.983844 19.903420 18.225960 0.000040 -0.000053 -0.000131 df C 27.417505 9.416634 20.917813 -0.000010 0.000077 0.000028 df C 28.426553 9.078674 7.601935 -0.000107 -0.000056 -0.000058 df C 32.565313 20.334594 6.881093 -0.000166 -0.000092 0.000153 df C 20.740974 14.753080 3.205971 -0.000273 -0.000142 0.000292 df C 19.856646 3.585523 7.742281 0.000114 0.000089 0.000060 df C 22.961958 4.083606 18.432350 0.000470 -0.000352 0.000196 df C 17.995200 14.104577 23.248160 -0.000225 0.000080 0.000041 df H 4.615352 14.254886 6.470148 0.000035 0.000009 0.000025 df H 4.726382 17.517223 7.441968 0.000004 0.000025 0.000006 df H 5.461725 15.058452 9.661457 0.000017 0.000006 -0.000023 df H 11.866205 6.482370 4.939402 0.000032 -0.000039 0.000068 df H 14.434413 4.949372 6.519749 -0.000007 0.000029 -0.000036 df H 14.920355 7.975777 5.077325 0.000005 0.000022 0.000013 df H 7.905515 16.697727 21.667475 0.000052 0.000016 0.000044 df H 5.301192 14.518411 21.613971 0.000030 -0.000019 0.000045 df H 4.933726 17.644111 20.354446 0.000060 -0.000033 0.000017 df H 14.190538 4.811634 17.591499 0.000014 0.000008 -0.000049 df H 11.990800 6.488763 15.629693 -0.000024 -0.000039 -0.000051 df H 10.955257 5.156652 18.582118 -0.000047 -0.000013 -0.000024 df H 3.708561 22.683801 20.176015 0.000031 0.000067 -0.000034 df H 3.946469 20.623062 17.477443 0.000060 -0.000043 0.000101 df H 2.403572 23.628292 17.190877 0.000027 -0.000098 -0.000044 df H 3.326695 25.962749 8.299935 -0.000009 0.000053 0.000076 df H 5.247829 25.897234 5.500638 0.000015 -0.000006 0.000079 df H 6.368610 27.454913 8.301602 -0.000015 -0.000011 0.000056 df H 13.990999 18.023359 4.292289 -0.000045 -0.000032 -0.000067 df H 16.532259 19.280472 2.445690 -0.000034 -0.000010 -0.000021 df H 13.325900 19.990670 1.605384 -0.000022 -0.000025 -0.000073 df H 15.627825 23.345625 21.948278 -0.000038 -0.000075 0.000043 df H 16.620696 20.927357 24.088653 -0.000027 0.000022 -0.000056 df H 13.749593 22.644854 24.687325 -0.000021 -0.000017 -0.000019 df H 10.754157 32.313087 19.265486 0.000002 0.000023 0.000018 df H 8.851471 29.734726 18.120019 0.000020 -0.000000 -0.000006 df H 11.354434 30.974605 16.197539 -0.000022 -0.000012 -0.000044 df H 21.669270 32.594322 22.020842 -0.000011 -0.000036 -0.000034 df H 24.595363 31.524332 20.690555 0.000045 0.000004 0.000003 df H 22.407274 29.278711 21.969706 0.000059 0.000009 0.000020 df H 22.382625 32.562049 9.422372 -0.000031 0.000015 -0.000019 df H 22.255994 33.375962 6.125555 -0.000017 -0.000005 0.000014 df H 24.915692 31.645235 7.363909 0.000017 -0.000012 -0.000003 df H 9.104981 30.162599 6.873478 0.000017 -0.000042 0.000026 df H 11.308774 28.081985 5.344972 0.000012 0.000078 -0.000043 df H 11.764340 31.449993 5.227468 0.000015 -0.000070 0.000031 df H 20.719585 20.874498 2.437867 -0.000021 -0.000004 -0.000061 df H 22.914542 23.367461 1.769219 0.000035 -0.000007 0.000012 df H 20.786122 23.632026 4.398737 0.000034 -0.000001 -0.000032 df H 31.941740 27.371001 5.905796 -0.000004 0.000041 -0.000001 df H 32.714234 25.633687 8.720207 -0.000013 -0.000018 -0.000006 df H 32.843152 29.019705 8.734732 -0.000068 -0.000038 0.000048 df H 27.760217 30.943335 17.834921 0.000031 0.000010 -0.000031 df H 31.142069 30.795788 17.708464 0.000041 0.000096 0.000032 df H 29.533782 30.068512 20.605565 0.000016 0.000023 0.000016 df H 21.605568 19.682667 24.223314 0.000002 0.000035 -0.000031 df H 24.558252 21.249137 24.825482 0.000100 0.000006 0.000005 df H 24.191586 19.277934 22.083026 0.000003 -0.000074 0.000003 df H 33.232334 21.960570 18.311242 0.000009 -0.000003 0.000017 df H 32.975336 19.278809 16.252243 0.000003 0.000002 0.000024 df H 34.500788 18.957551 19.276412 0.000007 0.000044 0.000030 df H 26.720151 7.484920 20.651891 0.000027 -0.000068 0.000025 df H 25.998830 10.537987 21.923007 -0.000034 -0.000020 -0.000051 df H 29.191666 9.379137 21.991323 0.000020 0.000006 0.000041 df H 29.039803 9.109817 9.578021 0.000000 0.000016 -0.000026 df H 30.069850 8.957389 6.342415 -0.000015 0.000018 0.000013 df H 27.152082 7.475255 7.285418 -0.000012 0.000037 -0.000034 df H 33.775304 21.917316 7.451747 0.000040 0.000038 -0.000063 df H 30.960004 21.036328 5.775618 0.000009 0.000029 -0.000040 df H 33.678002 18.991081 5.759885 0.000067 -0.000011 -0.000055 df H 22.413030 15.062978 4.381687 -0.000050 -0.000040 -0.000098 df H 20.112742 16.557360 2.403667 0.000064 0.000036 0.000087 df H 21.180588 13.425477 1.674957 0.000027 0.000025 -0.000050 df H 17.921359 3.753189 8.446914 0.000017 0.000007 -0.000004 df H 20.732555 1.861453 8.490877 -0.000006 0.000024 -0.000036 df H 19.867966 3.541370 5.670296 0.000021 -0.000022 -0.000010 df H 24.705939 4.970430 17.758792 -0.000053 0.000005 -0.000056 df H 22.782881 2.179025 17.632076 -0.000124 0.000072 0.000014 df H 22.950735 3.979803 20.502670 -0.000052 0.000059 -0.000056 df H 17.972321 16.000805 24.084083 -0.000001 -0.000006 -0.000022 df H 17.883849 12.670856 24.742183 0.000010 -0.000000 0.000037 df H 16.400854 13.903205 21.944732 0.000055 -0.000029 -0.000001 df binding energy -20.8395603Ha -567.07353eV -13077.283kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.1438425Ha Electrostatic = 0.0484605Ha Exchange-correlation = 7.3435007Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936013Ha ===================== Total DFT-D energy = -18979.0219704Ha Total Energy Binding E Time Iter Ef -18979.021970Ha -20.8395603Ha 44.1m 14 Df binding energy extrapolated to T=0K -20.8395603 Ha -567.07353 eV Evaluating last optimization step: Predicted energy change = -0.236E-04 Ha Actual energy change = -0.417E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.326205 9.838940 9.404655 2 S 6.978257 10.275765 11.381580 3 Au 8.934905 11.195112 4.736880 4 S 7.833323 11.922771 2.700158 5 Au 9.511020 12.850516 7.098267 6 Au 11.630232 14.263320 8.333942 7 Au 7.029029 13.541510 5.841162 8 Au 7.768764 8.153287 7.031608 9 Au 5.451825 9.277340 8.217618 10 Au 8.452471 5.670989 5.782541 11 Au 12.345563 11.891397 7.156247 12 Au 14.251285 10.686838 8.771327 13 Au 11.566934 13.953807 5.504843 14 Au 14.567281 10.819831 5.974073 15 Au 7.162998 11.096723 7.068136 16 S 3.769145 7.873774 9.235049 17 S 16.671906 9.913698 5.173798 18 Au 12.724896 8.981062 7.141826 19 Au 10.653295 11.462279 9.458704 20 S 11.681575 12.381270 11.457787 21 Au 11.651802 10.348247 4.779724 22 S 12.866711 10.959392 2.760779 23 Au 12.841036 6.406645 8.317231 24 S 11.281986 15.318045 3.548856 25 S 11.164921 16.368930 9.429359 26 Au 10.465746 6.996753 7.100265 27 S 14.874960 5.691955 9.410638 28 Au 12.682686 6.712900 5.485827 29 S 14.109718 6.328162 3.587897 30 S 15.858451 10.151883 10.481013 31 Au 8.411915 5.917340 8.603781 32 S 7.099179 4.727713 10.226535 33 S 6.667943 4.353083 4.815472 34 S 6.833011 15.783624 4.944611 35 Au 10.900653 8.637039 9.447841 36 S 11.130413 7.261372 11.435851 37 Au 9.556911 8.429768 4.723149 38 S 9.576063 7.125585 2.666418 39 Au 7.241420 13.386128 8.646053 40 Au 5.822807 9.364824 5.402063 41 S 4.700668 8.402582 3.507307 42 S 6.800777 14.962477 10.414731 43 Au 5.453560 6.318150 9.709789 44 Au 5.706539 6.391948 4.173110 45 Au 8.986787 15.652247 9.912373 46 Au 9.055984 15.547765 4.242266 47 Au 15.344145 7.936496 9.904357 48 Au 15.384591 8.122068 4.387942 49 Au 10.514600 5.247751 3.733140 50 S 11.527185 3.323643 4.643007 51 Au 11.058121 3.455291 6.940696 52 Au 10.889073 5.247285 10.233465 53 S 10.672955 3.120399 9.231094 54 Au 13.978916 12.738686 3.824325 55 S 15.096593 14.608148 4.720229 56 Au 15.147413 14.180405 7.028608 57 Au 13.570774 13.200528 10.305606 58 S 15.540236 14.077080 9.340424 59 Au 5.705980 12.024239 3.698245 60 S 3.507691 12.088200 4.547930 61 Au 3.827256 12.393270 6.853938 62 Au 5.372894 11.508399 10.166666 63 S 3.663975 12.792198 9.161922 64 Au 9.999731 9.983897 7.094623 65 C 2.950030 8.276397 4.063281 66 C 7.178634 3.588145 3.222063 67 C 3.306248 8.500253 10.903393 68 C 6.632044 3.205493 9.303445 69 C 2.085363 11.954464 9.587309 70 C 2.786713 13.687925 4.007208 71 C 7.741730 10.396726 1.682998 72 C 7.926654 11.562333 12.287407 73 C 5.686670 16.179468 9.596827 74 C 11.954817 16.443054 11.089276 75 C 12.102766 16.909957 3.971714 76 C 5.871668 15.802622 3.376805 77 C 11.607373 11.817035 1.732351 78 C 16.858714 14.478763 4.221034 79 C 15.577070 15.851666 9.809579 80 C 12.301126 10.905368 12.358833 81 C 17.454299 10.532436 9.644763 82 C 14.508719 4.983068 11.069230 83 C 15.042684 4.804227 4.022771 84 C 17.232822 10.760604 3.641318 85 C 10.975651 7.806994 1.696527 86 C 10.507685 1.897377 4.097039 87 C 12.150945 2.160951 9.753979 88 C 9.522650 7.463821 12.302397 89 H 2.442339 7.543361 3.423855 90 H 2.501094 9.269715 3.938120 91 H 2.890220 7.968589 5.112623 92 H 6.279325 3.430323 2.613819 93 H 7.638362 2.619095 3.450103 94 H 7.895512 4.220599 2.686805 95 H 4.183418 8.836057 11.465934 96 H 2.805270 7.682812 11.437621 97 H 2.610816 9.336861 10.771109 98 H 7.509309 2.546207 9.309020 99 H 6.345258 3.433706 8.270877 100 H 5.797272 2.728783 9.833234 101 H 1.962486 12.003751 10.676688 102 H 2.088381 10.913254 9.248665 103 H 1.271916 12.503553 9.097020 104 H 1.760411 13.738895 4.392136 105 H 2.777032 13.704226 2.910812 106 H 3.370124 14.528514 4.393019 107 H 7.403718 9.537551 2.271381 108 H 8.748495 10.202786 1.294204 109 H 7.051763 10.578607 0.849532 110 H 8.269889 12.353972 11.614529 111 H 8.795293 11.074280 12.747166 112 H 7.275971 11.983140 13.063970 113 H 5.690855 17.099349 10.194856 114 H 4.683997 15.734939 9.588701 115 H 6.008508 16.391055 8.571369 116 H 11.466884 17.248173 11.652928 117 H 13.015306 16.681958 10.948970 118 H 11.857419 15.493627 11.625868 119 H 11.844375 17.231094 4.986105 120 H 11.777365 17.661798 3.241504 121 H 13.184816 16.745937 3.896813 122 H 4.818148 15.961360 3.637288 123 H 5.984345 14.860347 2.828437 124 H 6.225421 16.642620 2.766257 125 H 10.964332 11.046309 1.290064 126 H 12.125853 12.365528 0.936230 127 H 10.999542 12.505529 2.327711 128 H 16.902841 14.484110 3.125212 129 H 17.311627 13.564763 4.614535 130 H 17.379848 15.356566 4.622221 131 H 14.690074 16.374508 9.437834 132 H 16.479673 16.296429 9.370916 133 H 15.628605 15.911571 10.903995 134 H 11.433174 10.415619 12.818426 135 H 12.995667 11.244559 13.137079 136 H 12.801636 10.201443 11.685834 137 H 17.585794 11.621033 9.689892 138 H 17.449796 10.201906 8.600316 139 H 18.257031 10.031904 10.200638 140 H 14.139695 3.960849 10.928510 141 H 13.757988 5.576462 11.601156 142 H 15.447565 4.963226 11.637307 143 H 15.367202 4.820708 5.068470 144 H 15.912280 4.740046 3.356261 145 H 14.368263 3.955735 3.855277 146 H 17.873121 11.598144 3.943295 147 H 16.383328 11.131945 3.056326 148 H 17.821631 10.049647 3.048000 149 H 11.860465 7.970985 2.318689 150 H 10.643204 8.761778 1.271966 151 H 11.208284 7.104456 0.886349 152 H 9.483575 1.986102 4.469915 153 H 10.971196 0.985039 4.493179 154 H 10.513675 1.874012 3.000591 155 H 13.073820 2.630238 9.397548 156 H 12.056182 1.153090 9.330493 157 H 12.145006 2.106021 10.849546 158 H 9.510543 8.467261 12.744748 159 H 9.463725 6.705128 13.092999 160 H 8.678958 7.357259 11.612652 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.221E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.135023 Norm of Displacement of Cartesian Coordinates: 0.154185 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 100 -18979.0219704 -0.0000417 0.000340 0.034943 Step 100 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.416896E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.339997E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.349433E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628144Ha -20.4457336Ha 1.46E-02 44.1m 1 Ef -18978.621385Ha -20.4389745Ha 1.14E-02 44.2m 2 Ef -18978.629183Ha -20.4467733Ha 2.50E-03 44.2m 3 Ef -18978.628486Ha -20.4460755Ha 1.22E-03 44.2m 4 Ef -18978.628378Ha -20.4459677Ha 8.35E-04 44.2m 5 Ef -18978.628339Ha -20.4459290Ha 5.71E-04 44.2m 6 Ef -18978.628337Ha -20.4459267Ha 9.09E-05 44.3m 7 Ef -18978.628357Ha -20.4459473Ha 3.79E-05 44.3m 8 Ef -18978.628361Ha -20.4459512Ha 1.85E-05 44.3m 9 Ef -18978.628363Ha -20.4459526Ha 1.06E-05 44.3m 10 Ef -18978.628364Ha -20.4459538Ha 5.62E-06 44.3m 11 Ef -18978.628365Ha -20.4459547Ha 2.42E-06 44.4m 12 Ef -18978.628365Ha -20.4459553Ha 1.02E-06 44.4m 13 Ef -18978.628365Ha -20.4459555Ha 6.15E-07 44.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17043Ha -4.638eV Energy of Lowest Unoccupied Molecular Orbital: -0.11500Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.731069 18.593392 17.773640 -0.000113 -0.000066 0.000204 df S 13.184016 19.420872 21.508294 0.000276 -0.000125 -0.000002 df Au 16.882013 21.156779 8.953607 -0.000182 0.000187 -0.000261 df S 14.798471 22.527379 5.103905 0.000067 -0.000545 0.000522 df Au 17.975035 24.282916 13.415152 -0.000365 -0.000349 -0.000030 df Au 21.980410 26.954442 15.751514 -0.000248 -0.002555 0.000258 df Au 13.285054 25.591786 11.038400 0.000515 -0.001820 -0.000347 df Au 14.678929 15.409060 13.291184 0.001387 0.000376 -0.000839 df Au 10.300889 17.532489 15.531003 0.001748 0.000305 0.000352 df Au 15.967437 10.720153 10.926912 0.002011 0.001207 -0.000460 df Au 23.332690 22.474327 13.525009 0.000072 -0.000522 0.000053 df Au 26.934000 20.193890 16.574656 0.002644 0.000149 -0.000144 df Au 21.858772 26.372747 10.405133 0.000845 0.002644 -0.000338 df Au 27.529966 20.446847 11.290684 -0.002646 0.000437 -0.000111 df Au 13.535924 20.969974 13.360266 -0.000811 0.000399 -0.000109 df S 7.126710 14.877476 17.452666 0.000324 -0.000538 -0.000717 df S 31.510772 18.737222 9.784097 -0.000201 -0.000329 0.000012 df Au 24.044361 16.972818 13.496309 -0.000095 0.000140 -0.001099 df Au 20.132734 21.659218 17.873927 0.000283 0.000140 0.000281 df S 22.076258 23.393384 21.652899 0.000147 -0.000552 0.000121 df Au 22.017972 19.555913 9.035194 0.000583 0.000022 -0.000017 df S 24.313739 20.711210 5.220813 0.000006 -0.000041 0.000123 df Au 24.261048 12.104560 15.715826 -0.002339 0.001595 0.000184 df S 21.328475 28.948557 6.705418 0.000067 -0.000470 0.000032 df S 21.100053 30.933006 17.822498 0.000005 0.000511 -0.000364 df Au 19.773897 13.219789 13.418141 0.000132 0.000073 0.000474 df S 28.105753 10.755410 17.781232 0.000463 -0.000044 -0.000356 df Au 23.962215 12.689613 10.364156 0.001922 -0.001346 0.000069 df S 26.666623 11.965307 6.783464 0.000192 -0.000132 -0.000070 df S 29.980791 19.182144 19.797344 0.000315 -0.000122 0.000050 df Au 15.893560 11.179840 16.257414 -0.001410 -0.002479 0.000073 df S 13.416166 8.922822 19.324073 0.000016 0.000017 -0.000010 df S 12.595821 8.230056 9.096086 -0.000670 0.000361 0.000314 df S 12.917091 29.824233 9.334864 0.000214 -0.000292 0.000090 df Au 20.597916 16.319306 17.851752 0.000077 0.000126 0.000140 df S 21.028749 13.717850 21.608128 -0.000009 0.000049 -0.000283 df Au 18.055269 15.929968 8.927050 -0.000536 -0.000229 0.000401 df S 18.098178 13.467912 5.037252 0.000584 0.000396 0.000007 df Au 13.686345 25.294599 16.338651 -0.000989 0.002508 -0.000047 df Au 11.001922 17.700563 10.209917 -0.002177 -0.000895 0.000009 df S 8.869449 15.883019 6.634621 0.000120 0.000156 -0.000119 df S 12.845847 28.284380 19.667552 -0.000085 0.000000 -0.000292 df Au 10.309576 11.933492 18.347564 -0.000088 0.001238 0.000548 df Au 10.774418 12.083274 7.887268 0.000106 -0.000066 -0.000070 df Au 16.980778 29.582850 18.726381 0.000205 -0.000429 0.000671 df Au 17.120199 29.381118 8.012488 -0.000088 0.000655 -0.000371 df Au 28.999817 14.996808 18.709484 -0.000701 -0.000102 0.000403 df Au 29.074999 15.353501 8.298555 0.000221 0.000187 -0.000053 df Au 19.869529 9.921026 7.058428 -0.000925 -0.000624 -0.000296 df S 21.778585 6.280655 8.772880 0.000336 0.000237 0.000112 df Au 20.898589 6.520159 13.116254 -0.000012 -0.000045 0.000052 df Au 20.572521 9.911785 19.335364 0.000298 -0.000038 -0.000013 df S 20.171924 5.888896 17.444979 -0.000393 0.000152 -0.000113 df Au 26.415667 24.073705 7.231278 0.000055 -0.000103 -0.000025 df S 28.530518 27.605315 8.923765 0.000057 -0.000158 -0.000050 df Au 28.626710 26.799697 13.286824 -0.000268 0.000316 0.000065 df Au 25.647415 24.940288 19.476192 -0.000425 0.000972 -0.000128 df S 29.367326 26.605997 17.656286 0.000418 -0.000439 0.000031 df Au 10.779836 22.720550 6.992767 -0.000203 0.001039 -0.000200 df S 6.624365 22.847368 8.592775 0.000069 -0.000682 0.000220 df Au 7.227167 23.420614 12.949998 0.000019 0.000417 -0.000037 df Au 10.151554 21.751153 19.211310 -0.000286 -0.000060 -0.000116 df S 6.919250 24.171866 17.311315 0.000119 -0.000256 0.000067 df Au 18.895693 18.866473 13.408268 -0.000523 -0.000762 0.001338 df C 5.566637 15.645190 7.701715 0.000008 -0.000044 0.000050 df C 13.561001 6.786549 6.083848 0.000107 -0.000154 -0.000177 df C 6.256800 16.057288 20.610707 -0.000409 0.000185 0.000380 df C 12.533766 6.047701 17.572811 -0.000058 -0.000270 -0.000058 df C 3.939823 22.580694 18.113327 -0.000164 0.000272 -0.000127 df C 5.269726 25.874123 7.569937 0.000014 0.000000 -0.000198 df C 14.626112 19.642461 3.182576 0.000131 0.000204 0.000087 df C 14.977202 21.851662 23.219765 -0.000047 0.000246 -0.000044 df C 10.747189 30.580035 18.106718 0.000075 0.000013 -0.000016 df C 22.585285 31.064171 20.963247 0.000115 -0.000251 -0.000113 df C 22.875734 31.958400 7.506400 -0.000008 0.000066 0.000008 df C 11.105996 29.855312 6.369461 -0.000119 0.000170 0.000219 df C 21.934936 22.329569 3.276911 0.000074 0.000406 -0.000009 df C 31.859474 27.354779 7.981024 0.000032 0.000027 -0.000058 df C 29.426223 29.960806 18.542802 -0.000081 -0.000196 -0.000159 df C 23.242818 20.605876 23.360119 -0.000330 0.000131 0.000251 df C 32.992474 19.902360 18.209809 0.000145 -0.000049 -0.000128 df C 27.415672 9.421720 20.918773 0.000003 -0.000152 -0.000002 df C 28.428129 9.086560 7.610943 -0.000194 0.000047 -0.000001 df C 32.573145 20.338180 6.888722 -0.000080 -0.000067 0.000086 df C 20.745735 14.755598 3.205953 -0.000132 -0.000012 0.000104 df C 19.845604 3.591288 7.737833 0.000049 0.000191 -0.000004 df C 22.969802 4.084397 18.434199 0.000404 -0.000358 0.000035 df C 17.990847 14.101289 23.246949 -0.000311 0.000082 0.000094 df H 4.600272 14.260480 6.498148 0.000003 -0.000004 0.000017 df H 4.717170 17.522360 7.469497 -0.000014 0.000012 -0.000005 df H 5.463397 15.063162 9.685086 0.000008 -0.000002 -0.000020 df H 11.860971 6.489043 4.934816 -0.000006 0.000003 0.000028 df H 14.430332 4.955502 6.514017 -0.000018 0.000028 0.000003 df H 14.913986 7.983376 5.072148 -0.000050 0.000045 -0.000008 df H 7.918762 16.678139 21.674712 0.000065 -0.000023 0.000004 df H 5.302320 14.513192 21.613502 0.000090 -0.000029 0.000001 df H 4.952346 17.646564 20.364079 0.000127 -0.000007 -0.000037 df H 14.192755 4.803575 17.581537 0.000027 0.000053 -0.000038 df H 11.992761 6.484485 15.622658 0.000019 0.000004 -0.000028 df H 10.956605 5.145089 18.572618 -0.000023 0.000013 0.000003 df H 3.706948 22.669077 20.172208 0.000043 -0.000056 0.000002 df H 3.950531 20.613555 17.471500 0.000063 -0.000082 0.000141 df H 2.400234 23.615263 17.187420 0.000042 -0.000111 -0.000072 df H 3.329135 25.975077 8.293233 0.000011 0.000082 0.000055 df H 5.256065 25.905165 5.498024 0.000027 -0.000028 0.000076 df H 6.374529 27.459900 8.301623 0.000001 0.000007 0.000058 df H 13.989088 18.019567 4.296501 -0.000018 -0.000020 -0.000042 df H 16.529025 19.276295 2.448914 -0.000022 -0.000027 0.000043 df H 13.321318 19.984216 1.608106 -0.000028 -0.000044 -0.000029 df H 15.631229 23.344472 21.947146 0.000039 -0.000096 0.000012 df H 16.615656 20.927359 24.092898 -0.000002 0.000002 0.000016 df H 13.747435 22.649860 24.685516 0.000016 -0.000078 0.000050 df H 10.752341 32.322359 19.230543 -0.000028 -0.000001 0.000020 df H 8.851709 29.741399 18.089019 -0.000000 0.000007 0.000003 df H 11.361506 30.971989 16.169255 -0.000029 -0.000026 -0.000033 df H 21.663817 32.586243 22.028671 -0.000028 -0.000009 0.000048 df H 24.590648 31.512632 20.705224 -0.000020 0.000140 0.000007 df H 22.390890 29.269719 21.974646 -0.000064 0.000051 0.000059 df H 22.384877 32.564481 9.422913 -0.000030 0.000010 -0.000022 df H 22.260691 33.378789 6.126075 -0.000016 0.000010 0.000001 df H 24.921110 31.651230 7.366883 0.000024 0.000013 -0.000006 df H 9.113282 30.150204 6.856459 0.000020 -0.000089 0.000013 df H 11.326525 28.075035 5.333885 0.000069 0.000071 -0.000100 df H 11.774669 31.442720 5.215504 0.000094 -0.000094 -0.000058 df H 20.719929 20.871018 2.443813 -0.000058 -0.000032 -0.000057 df H 22.913156 23.362340 1.769090 0.000020 -0.000152 -0.000062 df H 20.783315 23.629285 4.400580 -0.000098 -0.000134 0.000019 df H 31.942852 27.356842 5.910207 0.000001 0.000039 0.000010 df H 32.714064 25.629433 8.730507 -0.000003 -0.000018 -0.000014 df H 32.847360 29.014912 8.732478 -0.000016 -0.000040 0.000039 df H 27.748508 30.943548 17.836522 -0.000006 -0.000001 0.000000 df H 31.131826 30.804892 17.717852 0.000024 0.000054 0.000058 df H 29.517901 30.074019 20.611161 -0.000036 0.000031 0.000011 df H 21.601662 19.679988 24.225754 0.000028 -0.000001 -0.000121 df H 24.555056 21.247808 24.830488 0.000195 -0.000001 -0.000112 df H 24.191476 19.275343 22.090488 0.000061 -0.000053 0.000002 df H 33.239799 21.959628 18.295292 -0.000011 -0.000006 0.000027 df H 32.979227 19.278314 16.235955 -0.000034 0.000016 0.000019 df H 34.511950 18.957104 19.257042 -0.000014 0.000063 0.000052 df H 26.706778 7.493892 20.657492 0.000004 -0.000008 0.000013 df H 26.006962 10.552291 21.927789 0.000009 0.000021 -0.000006 df H 29.192896 9.377861 21.986895 -0.000020 0.000101 0.000058 df H 29.040169 9.120030 9.587402 0.000037 0.000023 -0.000028 df H 30.072839 8.963228 6.353222 0.000013 -0.000002 0.000003 df H 27.154564 7.482289 7.294803 0.000005 0.000016 -0.000058 df H 33.792646 21.913050 7.460796 0.000033 0.000037 -0.000039 df H 30.968184 21.050543 5.789516 -0.000002 0.000025 -0.000023 df H 33.675234 18.991443 5.761152 0.000042 -0.000004 -0.000043 df H 22.415380 15.068825 4.384319 -0.000010 -0.000046 -0.000065 df H 20.116422 16.557414 2.399111 0.000041 0.000025 0.000088 df H 21.188937 13.424740 1.678869 0.000025 -0.000005 -0.000026 df H 17.912420 3.759213 8.448186 0.000021 -0.000022 0.000032 df H 20.720837 1.863441 8.478924 0.000003 -0.000016 -0.000026 df H 19.851968 3.552876 5.665782 0.000048 -0.000036 0.000007 df H 24.711727 4.977420 17.763428 -0.000039 0.000038 0.000020 df H 22.798368 2.179092 17.633963 -0.000104 0.000052 0.000046 df H 22.957859 3.980025 20.504674 -0.000007 0.000064 -0.000015 df H 17.971905 15.995077 24.088387 0.000026 -0.000013 0.000001 df H 17.876964 12.663455 24.736693 0.000025 0.000010 0.000031 df H 16.396127 13.906764 21.942797 0.000047 -0.000031 -0.000012 df binding energy -20.8395983Ha -567.07456eV -13077.306kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.1687050Ha Electrostatic = 0.0738763Ha Exchange-correlation = 7.3429510Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936428Ha ===================== Total DFT-D energy = -18979.0220083Ha Total Energy Binding E Time Iter Ef -18979.022008Ha -20.8395983Ha 44.5m 15 Df binding energy extrapolated to T=0K -20.8395983 Ha -567.07456 eV Evaluating last optimization step: Predicted energy change = -0.221E-04 Ha Actual energy change = -0.380E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.324523 9.839200 9.405405 2 S 6.976681 10.277083 11.381699 3 Au 8.933577 11.195685 4.738045 4 S 7.831014 11.920976 2.700870 5 Au 9.511979 12.849966 7.098993 6 Au 11.631532 14.263676 8.335342 7 Au 7.030148 13.542590 5.841270 8 Au 7.767754 8.154123 7.033391 9 Au 5.450996 9.277794 8.218653 10 Au 8.449604 5.672861 5.782273 11 Au 12.347128 11.892902 7.157127 12 Au 14.252859 10.686146 8.770930 13 Au 11.567164 13.955857 5.506160 14 Au 14.568231 10.820006 5.974773 15 Au 7.162902 11.096832 7.069948 16 S 3.771293 7.872821 9.235553 17 S 16.674783 9.915311 5.177521 18 Au 12.723728 8.981628 7.141939 19 Au 10.653784 11.461565 9.458475 20 S 11.682252 12.379246 11.458220 21 Au 11.651409 10.348544 4.781219 22 S 12.866276 10.959900 2.762735 23 Au 12.838394 6.405458 8.316457 24 S 11.286543 15.318917 3.548355 25 S 11.165667 16.369042 9.431260 26 Au 10.463896 6.995611 7.100574 27 S 14.872924 5.691518 9.409423 28 Au 12.680258 6.715054 5.484475 29 S 14.111369 6.331768 3.589655 30 S 15.865151 10.150753 10.476303 31 Au 8.410510 5.916116 8.603053 32 S 7.099529 4.721754 10.225859 33 S 6.665421 4.355158 4.813441 34 S 6.835430 15.782305 4.939797 35 Au 10.899947 8.635805 9.446740 36 S 11.127935 7.259174 11.434529 37 Au 9.554437 8.429776 4.723992 38 S 9.577143 7.126912 2.665599 39 Au 7.242502 13.385325 8.646042 40 Au 5.821966 9.366734 5.402855 41 S 4.693510 8.404932 3.510890 42 S 6.797729 14.967449 10.407620 43 Au 5.455593 6.314932 9.709113 44 Au 5.701576 6.394193 4.173762 45 Au 8.985841 15.654570 9.909574 46 Au 9.059619 15.547818 4.240026 47 Au 15.346042 7.935969 9.900632 48 Au 15.385827 8.124723 4.391406 49 Au 10.514502 5.249981 3.735159 50 S 11.524731 3.323580 4.642408 51 Au 11.059057 3.450320 6.940823 52 Au 10.886509 5.245091 10.231834 53 S 10.674522 3.116269 9.231485 54 Au 13.978569 12.739256 3.826628 55 S 15.097700 14.608104 4.722253 56 Au 15.148602 14.181789 7.031084 57 Au 13.572028 13.197832 10.306357 58 S 15.540520 14.079287 9.343304 59 Au 5.704444 12.023197 3.700413 60 S 3.505463 12.090306 4.547101 61 Au 3.824452 12.393655 6.852844 62 Au 5.371971 11.510215 10.166187 63 S 3.661510 12.791201 9.160753 64 Au 9.999170 9.983707 7.095350 65 C 2.945738 8.279078 4.075572 66 C 7.176173 3.591287 3.219434 67 C 3.310956 8.497151 10.906716 68 C 6.632583 3.200306 9.299131 69 C 2.084865 11.949188 9.585160 70 C 2.788619 13.691996 4.005838 71 C 7.739805 10.394343 1.684147 72 C 7.925594 11.563402 12.287371 73 C 5.687168 16.182258 9.581663 74 C 11.951618 16.438451 11.093272 75 C 12.105317 16.911657 3.972216 76 C 5.877040 15.798751 3.370574 77 C 11.607468 11.816299 1.734067 78 C 16.859308 14.475526 4.223376 79 C 15.571686 15.854576 9.812428 80 C 12.299570 10.904160 12.361643 81 C 17.458865 10.531876 9.636216 82 C 14.507749 4.985759 11.069738 83 C 15.043518 4.808401 4.027538 84 C 17.236966 10.762502 3.645354 85 C 10.978170 7.808326 1.696517 86 C 10.501841 1.900428 4.094685 87 C 12.155095 2.161370 9.754958 88 C 9.520346 7.462081 12.301756 89 H 2.434359 7.546321 3.438672 90 H 2.496219 9.272433 3.952688 91 H 2.891105 7.971082 5.125127 92 H 6.276555 3.433854 2.611392 93 H 7.636203 2.622339 3.447069 94 H 7.892141 4.224621 2.684065 95 H 4.190428 8.825691 11.469764 96 H 2.805867 7.680050 11.437372 97 H 2.620669 9.338159 10.776206 98 H 7.510482 2.541943 9.303749 99 H 6.346296 3.431442 8.267154 100 H 5.797986 2.722664 9.828206 101 H 1.961632 11.995959 10.674673 102 H 2.090531 10.908224 9.245520 103 H 1.270149 12.496659 9.095191 104 H 1.761702 13.745419 4.388590 105 H 2.781390 13.708423 2.909429 106 H 3.373256 14.531153 4.393030 107 H 7.402707 9.535544 2.273610 108 H 8.746784 10.200576 1.295909 109 H 7.049338 10.575192 0.850973 110 H 8.271690 12.353362 11.613930 111 H 8.792627 11.074281 12.749412 112 H 7.274829 11.985790 13.063012 113 H 5.689894 17.104256 10.176365 114 H 4.684123 15.738470 9.572297 115 H 6.012250 16.389671 8.556401 116 H 11.463998 17.243897 11.657070 117 H 13.012810 16.675767 10.956733 118 H 11.848749 15.488868 11.628482 119 H 11.845567 17.232381 4.986391 120 H 11.779850 17.663294 3.241779 121 H 13.187683 16.749110 3.898387 122 H 4.822541 15.954801 3.628282 123 H 5.993739 14.856669 2.822570 124 H 6.230886 16.638771 2.759926 125 H 10.964514 11.044467 1.293210 126 H 12.125120 12.362818 0.936162 127 H 10.998056 12.504079 2.328686 128 H 16.903429 14.476617 3.127547 129 H 17.311537 13.562512 4.619985 130 H 17.382074 15.354030 4.621028 131 H 14.683878 16.374621 9.438681 132 H 16.474253 16.301247 9.375883 133 H 15.620201 15.914486 10.906957 134 H 11.431107 10.414201 12.819717 135 H 12.993976 11.243856 13.139729 136 H 12.801578 10.200072 11.689783 137 H 17.589744 11.620535 9.681452 138 H 17.451855 10.201644 8.591697 139 H 18.262937 10.031667 10.190388 140 H 14.132618 3.965597 10.931474 141 H 13.762291 5.584032 11.603686 142 H 15.448215 4.962550 11.634964 143 H 15.367396 4.826112 5.073434 144 H 15.913861 4.743136 3.361980 145 H 14.369577 3.959457 3.860244 146 H 17.882298 11.595887 3.948083 147 H 16.387657 11.139468 3.063680 148 H 17.820166 10.049839 3.048670 149 H 11.861708 7.974079 2.320082 150 H 10.645152 8.761806 1.269555 151 H 11.212703 7.104066 0.888419 152 H 9.478844 1.989290 4.470588 153 H 10.964995 0.986090 4.486854 154 H 10.505209 1.880101 2.998202 155 H 13.076883 2.633937 9.400001 156 H 12.064377 1.153126 9.331491 157 H 12.148776 2.106138 10.850606 158 H 9.510322 8.464230 12.747026 159 H 9.460082 6.701212 13.090094 160 H 8.676456 7.359142 11.611628 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.228E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.139886 Norm of Displacement of Cartesian Coordinates: 0.161111 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 101 -18979.0220083 -0.0000380 0.000344 0.035063 Step 101 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.379615E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.344491E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.350634E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628104Ha -20.4456939Ha 1.46E-02 44.6m 1 Ef -18978.621373Ha -20.4389628Ha 1.14E-02 44.6m 2 Ef -18978.629172Ha -20.4467624Ha 2.50E-03 44.6m 3 Ef -18978.628476Ha -20.4460655Ha 1.22E-03 44.6m 4 Ef -18978.628367Ha -20.4459574Ha 8.34E-04 44.6m 5 Ef -18978.628329Ha -20.4459191Ha 5.70E-04 44.7m 6 Ef -18978.628327Ha -20.4459172Ha 9.09E-05 44.7m 7 Ef -18978.628348Ha -20.4459378Ha 3.80E-05 44.7m 8 Ef -18978.628352Ha -20.4459417Ha 1.86E-05 44.7m 9 Ef -18978.628353Ha -20.4459431Ha 1.06E-05 44.7m 10 Ef -18978.628354Ha -20.4459442Ha 5.85E-06 44.8m 11 Ef -18978.628355Ha -20.4459452Ha 2.46E-06 44.8m 12 Ef -18978.628356Ha -20.4459458Ha 1.04E-06 44.8m 13 Ef -18978.628356Ha -20.4459459Ha 6.25E-07 44.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17040Ha -4.637eV Energy of Lowest Unoccupied Molecular Orbital: -0.11502Ha -3.130eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.727758 18.594584 17.774140 -0.000280 -0.000020 0.000131 df S 13.180446 19.424128 21.507667 0.000260 -0.000123 -0.000048 df Au 16.880526 21.157674 8.954463 -0.000141 0.000219 -0.000180 df S 14.794123 22.521324 5.102191 -0.000005 -0.000518 0.000515 df Au 17.977146 24.282009 13.415781 -0.000382 -0.000419 -0.000012 df Au 21.982308 26.955591 15.754460 -0.000199 -0.002552 0.000273 df Au 13.287747 25.593169 11.037549 0.000482 -0.001659 -0.000338 df Au 14.676340 15.411121 13.293981 0.001410 0.000401 -0.000733 df Au 10.298996 17.534681 15.531572 0.001702 0.000299 0.000396 df Au 15.961490 10.724353 10.925865 0.002057 0.001273 -0.000302 df Au 23.335454 22.477993 13.526754 0.000063 -0.000406 0.000098 df Au 26.936835 20.193145 16.574486 0.002685 0.000143 -0.000134 df Au 21.858695 26.377092 10.407743 0.000805 0.002693 -0.000342 df Au 27.531667 20.447928 11.291637 -0.002574 0.000467 -0.000140 df Au 13.536792 20.970028 13.362240 -0.000768 0.000322 0.000072 df S 7.132622 14.874009 17.452911 0.000151 -0.000311 -0.001030 df S 31.516622 18.741567 9.791716 -0.000207 -0.000297 -0.000016 df Au 24.041978 16.974605 13.496741 -0.000211 0.000147 -0.001154 df Au 20.132896 21.657560 17.872364 0.000266 0.000166 0.000166 df S 22.077069 23.388541 21.652789 0.000194 -0.000591 0.000123 df Au 22.016759 19.556788 9.038122 0.000608 0.000033 -0.000034 df S 24.312664 20.712243 5.224623 -0.000254 0.000004 -0.000029 df Au 24.255610 12.102764 15.714789 -0.002399 0.001528 0.000222 df S 21.336583 28.951506 6.705449 0.000122 -0.000460 -0.000014 df S 21.101782 30.933039 17.826781 -0.000068 0.000506 -0.000387 df Au 19.769784 13.218409 13.418256 0.000035 -0.000012 0.000582 df S 28.101125 10.755618 17.779732 0.000499 -0.000092 -0.000361 df Au 23.957119 12.694515 10.361155 0.002020 -0.001349 -0.000092 df S 26.669731 11.973230 6.787411 0.000164 -0.000015 -0.000082 df S 29.992896 19.180904 19.788703 0.000346 -0.000133 0.000010 df Au 15.890575 11.177861 16.254572 -0.001251 -0.002349 -0.000139 df S 13.418903 8.908781 19.321547 0.000071 0.000039 0.000177 df S 12.591274 8.233955 9.092825 -0.000641 0.000292 0.000259 df S 12.921186 29.821463 9.326461 0.000142 -0.000360 0.000040 df Au 20.595841 16.317571 17.849639 0.000121 0.000123 0.000017 df S 21.023769 13.714651 21.606452 -0.000012 0.000043 -0.000220 df Au 18.051774 15.930318 8.927803 -0.000616 -0.000245 0.000488 df S 18.100666 13.470611 5.034899 0.000464 0.000294 0.000015 df Au 13.688181 25.292262 16.337802 -0.000921 0.002420 -0.000062 df Au 11.000620 17.704964 10.209481 -0.002218 -0.000836 -0.000006 df S 8.855161 15.886288 6.640944 0.000093 0.000149 -0.000185 df S 12.840320 28.294380 19.652542 -0.000136 -0.000044 -0.000385 df Au 10.314404 11.923233 18.347145 0.000090 0.001052 0.000670 df Au 10.764377 12.086813 7.888342 0.000060 -0.000022 -0.000069 df Au 16.979318 29.587772 18.720813 0.000300 -0.000397 0.000683 df Au 17.126567 29.381626 8.008924 -0.000081 0.000660 -0.000377 df Au 29.002567 14.997104 18.702573 -0.000749 -0.000067 0.000434 df Au 29.076076 15.359708 8.307095 0.000116 0.000023 0.000019 df Au 19.870344 9.926276 7.062459 -0.000878 -0.000609 -0.000185 df S 21.775354 6.281573 8.771503 0.000359 0.000293 0.000087 df Au 20.900552 6.513388 13.115777 -0.000005 -0.000096 -0.000011 df Au 20.566955 9.909524 19.331935 0.000261 0.000020 -0.000040 df S 20.174154 5.883331 17.444819 -0.000319 0.000056 -0.000054 df Au 26.414992 24.075098 7.235540 0.000071 -0.000057 0.000011 df S 28.532723 27.605210 8.928100 0.000111 -0.000142 -0.000122 df Au 28.628537 26.801946 13.291995 -0.000240 0.000304 0.000050 df Au 25.649610 24.934901 19.477996 -0.000380 0.000845 -0.000138 df S 29.367348 26.610837 17.662346 0.000386 -0.000576 0.000034 df Au 10.778168 22.717028 6.996078 -0.000193 0.000994 -0.000085 df S 6.621158 22.850964 8.590450 0.000141 -0.000758 0.000208 df Au 7.222607 23.421216 12.947305 0.000018 0.000407 -0.000085 df Au 10.150024 21.755185 19.209292 -0.000250 -0.000033 -0.000103 df S 6.914613 24.170856 17.308471 0.000132 -0.000228 -0.000013 df Au 18.894693 18.866406 13.408977 -0.000503 -0.000766 0.001381 df C 5.557665 15.651531 7.724387 0.000102 0.000012 0.000060 df C 13.556852 6.792021 6.080320 0.000193 -0.000204 -0.000095 df C 6.268527 16.050209 20.615365 -0.000407 0.000202 0.000645 df C 12.535044 6.036326 17.563519 -0.000181 -0.000540 -0.000239 df C 3.939155 22.571240 18.109016 -0.000120 0.000307 -0.000128 df C 5.272218 25.881307 7.569144 -0.000075 0.000071 -0.000091 df C 14.619147 19.635079 3.181730 0.000052 0.000125 -0.000189 df C 14.974861 21.853353 23.219684 -0.000182 0.000259 -0.000133 df C 10.749442 30.587246 18.077202 0.000126 0.000039 -0.000011 df C 22.579861 31.055058 20.971347 0.000267 -0.000387 -0.000226 df C 22.882854 31.960518 7.511167 -0.000025 0.000015 0.000043 df C 11.114518 29.845617 6.358825 -0.000156 0.000187 0.000397 df C 21.933622 22.327682 3.281979 0.000421 0.000469 0.000134 df C 31.860716 27.347987 7.986437 -0.000142 0.000033 0.000036 df C 29.417054 29.967680 18.547729 0.000058 0.000096 -0.000113 df C 23.240714 20.602377 23.363633 -0.000424 0.000180 0.000412 df C 33.000250 19.900524 18.193121 0.000189 -0.000021 -0.000069 df C 27.413264 9.427279 20.920104 0.000004 -0.000333 -0.000025 df C 28.431071 9.096494 7.622567 -0.000216 0.000144 0.000048 df C 32.582302 20.341909 6.896655 0.000064 -0.000013 -0.000011 df C 20.750314 14.757389 3.202958 0.000057 0.000118 -0.000134 df C 19.835008 3.597777 7.734483 -0.000032 0.000224 -0.000057 df C 22.975992 4.088263 18.435821 0.000185 -0.000216 -0.000133 df C 17.986756 14.098313 23.246376 -0.000276 0.000057 0.000120 df H 4.583567 14.267458 6.526134 -0.000035 -0.000017 0.000006 df H 4.708460 17.529229 7.495492 -0.000029 -0.000006 -0.000014 df H 5.463526 15.070305 9.708461 -0.000002 -0.000001 -0.000008 df H 11.856657 6.494756 4.931135 -0.000047 0.000038 -0.000020 df H 14.426735 4.961233 6.510321 -0.000014 0.000020 0.000045 df H 14.908610 7.989847 5.068272 -0.000097 0.000051 -0.000029 df H 7.934405 16.657123 21.680762 0.000049 -0.000055 -0.000040 df H 5.304984 14.507679 21.611575 0.000115 -0.000025 -0.000044 df H 4.973731 17.647930 20.372410 0.000135 0.000023 -0.000076 df H 14.194584 4.793057 17.568667 0.000024 0.000079 -0.000009 df H 11.992995 6.479187 15.615227 0.000048 0.000050 0.000014 df H 10.959048 5.131920 18.563228 0.000012 0.000035 0.000029 df H 3.705868 22.653960 20.168200 0.000021 -0.000135 0.000033 df H 3.953576 20.605368 17.463013 0.000045 -0.000096 0.000136 df H 2.397181 23.604468 17.185374 0.000038 -0.000092 -0.000086 df H 3.330585 25.984024 8.288947 0.000035 0.000079 0.000018 df H 5.262115 25.914568 5.497115 0.000027 -0.000026 0.000039 df H 6.378263 27.464834 8.303967 0.000024 0.000028 0.000031 df H 13.983618 18.013572 4.298513 0.000006 0.000002 0.000004 df H 16.521638 19.268204 2.447342 0.000001 -0.000038 0.000095 df H 13.312412 19.976599 1.609088 -0.000018 -0.000034 0.000029 df H 15.634628 23.343499 21.946631 0.000098 -0.000078 -0.000022 df H 16.609857 20.926539 24.097328 0.000028 -0.000020 0.000082 df H 13.744677 22.655107 24.683189 0.000044 -0.000107 0.000099 df H 10.752803 32.333050 19.195479 -0.000042 -0.000026 0.000013 df H 8.852903 29.750868 18.056474 -0.000019 0.000011 0.000014 df H 11.370727 30.972054 16.140602 -0.000021 -0.000031 -0.000008 df H 21.660172 32.578310 22.037106 -0.000034 0.000018 0.000114 df H 24.586917 31.498344 20.719929 -0.000077 0.000229 0.000005 df H 22.374677 29.259987 21.979395 -0.000144 0.000060 0.000066 df H 22.390821 32.564241 9.428144 -0.000014 -0.000000 -0.000016 df H 22.268987 33.382649 6.132059 -0.000002 0.000018 -0.000019 df H 24.928389 31.653883 7.372834 0.000021 0.000030 -0.000003 df H 9.120125 30.135305 6.841491 0.000013 -0.000105 -0.000005 df H 11.342483 28.064869 5.325442 0.000109 0.000030 -0.000117 df H 11.781406 31.433433 5.204038 0.000124 -0.000065 -0.000114 df H 20.718348 20.867149 2.452418 -0.000063 -0.000048 -0.000034 df H 22.908852 23.358066 1.770737 -0.000008 -0.000237 -0.000107 df H 20.780399 23.626579 4.405109 -0.000188 -0.000215 0.000064 df H 31.944197 27.340592 5.915605 0.000005 0.000037 0.000011 df H 32.713821 25.624873 8.742766 0.000003 -0.000018 -0.000033 df H 32.851954 29.009838 8.729993 0.000047 -0.000034 0.000022 df H 27.738131 30.945605 17.837504 -0.000045 -0.000002 0.000017 df H 31.122669 30.813581 17.725287 -0.000008 -0.000015 0.000064 df H 29.503890 30.081605 20.616165 -0.000090 0.000033 -0.000003 df H 21.598919 19.675159 24.226349 0.000043 -0.000034 -0.000143 df H 24.550765 21.245641 24.835158 0.000211 -0.000007 -0.000183 df H 24.193010 19.272624 22.095858 0.000086 -0.000011 -0.000003 df H 33.247796 21.957779 18.277807 -0.000027 -0.000011 0.000018 df H 32.981747 19.276380 16.219294 -0.000052 0.000013 0.000002 df H 34.522196 18.954986 19.236476 -0.000027 0.000054 0.000051 df H 26.692498 7.503658 20.662479 -0.000009 0.000057 -0.000005 df H 26.014891 10.566442 21.933924 0.000047 0.000050 0.000038 df H 29.193920 9.375423 21.982032 -0.000054 0.000167 0.000056 df H 29.040981 9.133479 9.599673 0.000053 0.000013 -0.000017 df H 30.077569 8.971240 6.367163 0.000039 -0.000025 -0.000009 df H 27.159263 7.490491 7.307661 0.000020 -0.000018 -0.000055 df H 33.812080 21.908035 7.470320 -0.000003 0.000015 0.000004 df H 30.978046 21.065373 5.803710 -0.000016 0.000004 0.000003 df H 33.672779 18.990921 5.763281 0.000001 0.000007 -0.000007 df H 22.417730 15.075356 4.383460 0.000043 -0.000045 -0.000001 df H 20.119056 16.555645 2.389763 0.000006 0.000006 0.000065 df H 21.196472 13.421893 1.680947 -0.000003 -0.000023 -0.000003 df H 17.904105 3.766813 8.450789 0.000018 -0.000045 0.000050 df H 20.709461 1.866396 8.468611 0.000014 -0.000052 -0.000006 df H 19.835645 3.564771 5.662377 0.000057 -0.000034 0.000018 df H 24.716276 4.987730 17.769201 -0.000015 0.000044 0.000078 df H 22.814224 2.182302 17.634777 -0.000051 0.000004 0.000073 df H 22.962465 3.981940 20.506423 0.000042 0.000050 0.000031 df H 17.971552 15.989272 24.094216 0.000042 -0.000015 0.000016 df H 17.869851 12.655691 24.731077 0.000033 0.000017 0.000010 df H 16.391279 13.911672 21.941747 0.000019 -0.000028 -0.000019 df binding energy -20.8396371Ha -567.07562eV -13077.331kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.1960780Ha Electrostatic = 0.1014933Ha Exchange-correlation = 7.3427165Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3936912Ha ===================== Total DFT-D energy = -18979.0220472Ha Total Energy Binding E Time Iter Ef -18979.022047Ha -20.8396371Ha 44.9m 15 Df binding energy extrapolated to T=0K -20.8396371 Ha -567.07562 eV Evaluating last optimization step: Predicted energy change = -0.228E-04 Ha Actual energy change = -0.389E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.322771 9.839830 9.405670 2 S 6.974792 10.278806 11.381367 3 Au 8.932790 11.196159 4.738498 4 S 7.828713 11.917771 2.699963 5 Au 9.513096 12.849486 7.099326 6 Au 11.632537 14.264285 8.336901 7 Au 7.031573 13.543322 5.840819 8 Au 7.766385 8.155214 7.034872 9 Au 5.449994 9.278954 8.218954 10 Au 8.446457 5.675083 5.781719 11 Au 12.348591 11.894842 7.158050 12 Au 14.254359 10.685752 8.770840 13 Au 11.567123 13.958156 5.507541 14 Au 14.569131 10.820577 5.975277 15 Au 7.163362 11.096861 7.070993 16 S 3.774421 7.870987 9.235683 17 S 16.677878 9.917610 5.181553 18 Au 12.722467 8.982574 7.142168 19 Au 10.653870 11.460687 9.457648 20 S 11.682682 12.376683 11.458162 21 Au 11.650767 10.349006 4.782768 22 S 12.865708 10.960447 2.764751 23 Au 12.835516 6.404507 8.315908 24 S 11.290834 15.320477 3.548371 25 S 11.166582 16.369059 9.433526 26 Au 10.461719 6.994881 7.100635 27 S 14.870475 5.691628 9.408629 28 Au 12.677561 6.717648 5.482887 29 S 14.113014 6.335960 3.591743 30 S 15.871557 10.150097 10.471731 31 Au 8.408930 5.915069 8.601549 32 S 7.100978 4.714324 10.224522 33 S 6.663015 4.357221 4.811716 34 S 6.837597 15.780839 4.935351 35 Au 10.898850 8.634887 9.445622 36 S 11.125300 7.257481 11.433642 37 Au 9.552587 8.429961 4.724390 38 S 9.578460 7.128341 2.664354 39 Au 7.243473 13.384089 8.645592 40 Au 5.821278 9.369063 5.402625 41 S 4.685949 8.406662 3.514236 42 S 6.794805 14.972741 10.399677 43 Au 5.458148 6.309503 9.708891 44 Au 5.696263 6.396066 4.174331 45 Au 8.985068 15.657174 9.906627 46 Au 9.062989 15.548087 4.238140 47 Au 15.347497 7.936126 9.896975 48 Au 15.386397 8.128007 4.395925 49 Au 10.514933 5.252759 3.737292 50 S 11.523021 3.324065 4.641680 51 Au 11.060096 3.446736 6.940570 52 Au 10.883564 5.243894 10.230020 53 S 10.675702 3.113325 9.231401 54 Au 13.978212 12.739993 3.828883 55 S 15.098867 14.608048 4.724547 56 Au 15.149569 14.182979 7.033821 57 Au 13.573189 13.194981 10.307312 58 S 15.540531 14.081849 9.346511 59 Au 5.703561 12.021334 3.702165 60 S 3.503766 12.092210 4.545870 61 Au 3.822039 12.393974 6.851419 62 Au 5.371162 11.512348 10.165120 63 S 3.659056 12.790666 9.159248 64 Au 9.998641 9.983672 7.095725 65 C 2.940990 8.282434 4.087569 66 C 7.173977 3.594183 3.217567 67 C 3.317162 8.493405 10.909181 68 C 6.633259 3.194286 9.294214 69 C 2.084511 11.944186 9.582879 70 C 2.789938 13.695798 4.005418 71 C 7.736119 10.390436 1.683699 72 C 7.924355 11.564296 12.287328 73 C 5.688360 16.186073 9.566044 74 C 11.948748 16.433629 11.097559 75 C 12.109085 16.912778 3.974738 76 C 5.881550 15.793620 3.364945 77 C 11.606773 11.815301 1.736749 78 C 16.859965 14.471932 4.226240 79 C 15.566835 15.858213 9.815036 80 C 12.298456 10.902308 12.363502 81 C 17.462980 10.530904 9.627385 82 C 14.506475 4.988701 11.070442 83 C 15.045075 4.813657 4.033689 84 C 17.241812 10.764475 3.649553 85 C 10.980593 7.809274 1.694932 86 C 10.496234 1.903862 4.092912 87 C 12.158371 2.163415 9.755816 88 C 9.518181 7.460506 12.301452 89 H 2.425519 7.550014 3.453481 90 H 2.491610 9.276068 3.966444 91 H 2.891174 7.974862 5.137496 92 H 6.274272 3.436877 2.609444 93 H 7.634300 2.625372 3.445114 94 H 7.889296 4.228045 2.682014 95 H 4.198706 8.814570 11.472965 96 H 2.807277 7.677133 11.436353 97 H 2.631985 9.338882 10.780615 98 H 7.511450 2.536376 9.296938 99 H 6.346419 3.428638 8.263222 100 H 5.799279 2.715695 9.823237 101 H 1.961061 11.987959 10.672552 102 H 2.092142 10.903891 9.241028 103 H 1.268533 12.490947 9.094109 104 H 1.762470 13.750153 4.386322 105 H 2.784591 13.713399 2.908948 106 H 3.375232 14.533764 4.394270 107 H 7.399812 9.532372 2.274675 108 H 8.742874 10.196294 1.295078 109 H 7.044625 10.571161 0.851492 110 H 8.273489 12.352848 11.613657 111 H 8.789558 11.073848 12.751757 112 H 7.273370 11.988566 13.061781 113 H 5.690138 17.109913 10.157810 114 H 4.684755 15.743481 9.555074 115 H 6.017129 16.389705 8.541239 116 H 11.462069 17.239699 11.661534 117 H 13.010836 16.668206 10.964514 118 H 11.840169 15.483718 11.630995 119 H 11.848712 17.232254 4.989159 120 H 11.784240 17.665337 3.244946 121 H 13.191535 16.750514 3.901536 122 H 4.826162 15.946917 3.620361 123 H 6.002184 14.851289 2.818103 124 H 6.234451 16.633856 2.753858 125 H 10.963678 11.042419 1.297764 126 H 12.122843 12.360556 0.937034 127 H 10.996514 12.502647 2.331083 128 H 16.904141 14.468018 3.130403 129 H 17.311409 13.560099 4.626472 130 H 17.384505 15.351345 4.619713 131 H 14.678387 16.375709 9.439201 132 H 16.469407 16.305845 9.379818 133 H 15.612786 15.918500 10.909605 134 H 11.429656 10.411646 12.820032 135 H 12.991705 11.242709 13.142200 136 H 12.802390 10.198634 11.692625 137 H 17.593976 11.619556 9.672199 138 H 17.453189 10.200621 8.582881 139 H 18.268359 10.030546 10.179505 140 H 14.125062 3.970765 10.934113 141 H 13.766487 5.591520 11.606933 142 H 15.448757 4.961260 11.632390 143 H 15.367825 4.833229 5.079928 144 H 15.916364 4.747376 3.369358 145 H 14.372063 3.963797 3.867048 146 H 17.892582 11.593233 3.953123 147 H 16.392876 11.147315 3.071191 148 H 17.818867 10.049563 3.049797 149 H 11.862952 7.977535 2.319627 150 H 10.646546 8.760870 1.264608 151 H 11.216690 7.102560 0.889519 152 H 9.474444 1.993312 4.471965 153 H 10.958975 0.987654 4.481396 154 H 10.496571 1.886396 2.996401 155 H 13.079290 2.639393 9.403056 156 H 12.072767 1.154825 9.331922 157 H 12.151213 2.107152 10.851532 158 H 9.510136 8.461158 12.750110 159 H 9.456318 6.697103 13.087122 160 H 8.673891 7.361740 11.611073 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.257E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.156608 Norm of Displacement of Cartesian Coordinates: 0.180183 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 102 -18979.0220472 -0.0000389 0.000444 0.040186 Step 102 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.388805E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.444484E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.401855E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628010Ha -20.4456002Ha 1.46E-02 45.0m 1 Ef -18978.621344Ha -20.4389336Ha 1.14E-02 45.0m 2 Ef -18978.629145Ha -20.4467348Ha 2.50E-03 45.0m 3 Ef -18978.628450Ha -20.4460400Ha 1.22E-03 45.1m 4 Ef -18978.628341Ha -20.4459311Ha 8.31E-04 45.1m 5 Ef -18978.628303Ha -20.4458932Ha 5.68E-04 45.1m 6 Ef -18978.628302Ha -20.4458917Ha 9.10E-05 45.1m 7 Ef -18978.628322Ha -20.4459122Ha 3.82E-05 45.1m 8 Ef -18978.628326Ha -20.4459162Ha 1.87E-05 45.2m 9 Ef -18978.628328Ha -20.4459176Ha 1.07E-05 45.2m 10 Ef -18978.628329Ha -20.4459186Ha 6.03E-06 45.2m 11 Ef -18978.628330Ha -20.4459196Ha 2.49E-06 45.2m 12 Ef -18978.628330Ha -20.4459202Ha 1.06E-06 45.2m 13 Ef -18978.628330Ha -20.4459203Ha 6.33E-07 45.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17038Ha -4.636eV Energy of Lowest Unoccupied Molecular Orbital: -0.11502Ha -3.130eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.724631 18.596251 17.774248 -0.000382 0.000030 0.000034 df S 13.176792 19.427937 21.506855 0.000213 -0.000069 -0.000091 df Au 16.880425 21.158372 8.954211 -0.000009 0.000207 -0.000041 df S 14.790903 22.513051 5.097545 -0.000073 -0.000457 0.000437 df Au 17.979894 24.281134 13.415895 -0.000368 -0.000499 -0.000009 df Au 21.983770 26.957309 15.758437 -0.000162 -0.002516 0.000306 df Au 13.291545 25.593766 11.035446 0.000446 -0.001518 -0.000326 df Au 14.672998 15.413757 13.296712 0.001404 0.000426 -0.000592 df Au 10.296538 17.538482 15.530791 0.001675 0.000347 0.000427 df Au 15.954818 10.729505 10.924065 0.002060 0.001320 -0.000159 df Au 23.338405 22.482703 13.529079 0.000000 -0.000256 0.000155 df Au 26.939898 20.192944 16.575252 0.002779 0.000124 -0.000037 df Au 21.858192 26.381806 10.410874 0.000739 0.002746 -0.000345 df Au 27.533485 20.449741 11.292643 -0.002469 0.000495 -0.000222 df Au 13.539037 20.969864 13.362964 -0.000690 0.000269 0.000250 df S 7.140974 14.867960 17.452384 -0.000144 -0.000036 -0.001211 df S 31.523278 18.747362 9.800384 -0.000173 -0.000234 -0.000032 df Au 24.039455 16.977227 13.497979 -0.000353 0.000162 -0.001212 df Au 20.132339 21.655667 17.869867 0.000226 0.000137 0.000018 df S 22.077164 23.382794 21.651962 0.000192 -0.000576 0.000109 df Au 22.014956 19.557872 9.041635 0.000515 0.000026 -0.000037 df S 24.311009 20.713350 5.228830 -0.000472 0.000042 -0.000167 df Au 24.249586 12.101348 15.714566 -0.002410 0.001425 0.000302 df S 21.344660 28.955502 6.706682 0.000144 -0.000418 -0.000038 df S 21.104516 30.932857 17.832896 -0.000155 0.000427 -0.000419 df Au 19.764924 13.217729 13.418296 -0.000112 -0.000090 0.000676 df S 28.095823 10.757544 17.779368 0.000517 -0.000164 -0.000340 df Au 23.951316 12.700395 10.358300 0.002137 -0.001365 -0.000314 df S 26.672997 11.982193 6.792868 0.000092 0.000142 -0.000067 df S 30.005521 19.181083 19.780170 0.000331 -0.000146 -0.000043 df Au 15.886973 11.176319 16.250674 -0.001084 -0.002196 -0.000382 df S 13.423723 8.891649 19.317785 0.000080 0.000015 0.000287 df S 12.587198 8.237964 9.089528 -0.000580 0.000239 0.000192 df S 12.925264 29.818201 9.318144 0.000123 -0.000410 0.000046 df Au 20.592942 16.316317 17.847849 0.000127 0.000181 -0.000111 df S 21.018218 13.712405 21.605951 -0.000057 0.000030 -0.000096 df Au 18.049582 15.930868 8.928162 -0.000638 -0.000223 0.000567 df S 18.102538 13.473332 5.032313 0.000346 0.000207 0.000006 df Au 13.689899 25.289030 16.336089 -0.000847 0.002288 -0.000106 df Au 10.999773 17.710271 10.207340 -0.002255 -0.000759 -0.000041 df S 8.839253 15.888218 6.647808 0.000073 0.000102 -0.000229 df S 12.834732 28.306423 19.634601 -0.000168 -0.000063 -0.000460 df Au 10.320704 11.908565 18.347210 0.000356 0.000703 0.000817 df Au 10.753634 12.089760 7.889591 0.000042 0.000015 -0.000093 df Au 16.978332 29.593714 18.714763 0.000409 -0.000351 0.000693 df Au 17.132882 29.382291 8.005820 -0.000073 0.000629 -0.000384 df Au 29.005011 14.999326 18.695752 -0.000771 0.000026 0.000441 df Au 29.076352 15.367541 8.317433 -0.000028 -0.000147 0.000085 df Au 19.871955 9.932447 7.066619 -0.000802 -0.000571 -0.000068 df S 21.772873 6.283479 8.770694 0.000398 0.000359 0.000083 df Au 20.903134 6.510112 13.115624 -0.000011 -0.000118 -0.000089 df Au 20.561196 9.908293 19.329800 0.000208 0.000086 -0.000057 df S 20.177275 5.879428 17.444753 -0.000140 -0.000095 0.000021 df Au 26.414554 24.076523 7.239584 0.000080 -0.000002 0.000043 df S 28.536101 27.604411 8.932570 0.000168 -0.000117 -0.000172 df Au 28.630038 26.803082 13.297253 -0.000217 0.000276 0.000034 df Au 25.651513 24.928925 19.480316 -0.000322 0.000660 -0.000127 df S 29.366442 26.616197 17.668659 0.000334 -0.000691 0.000022 df Au 10.778448 22.711825 6.998153 -0.000135 0.000884 0.000014 df S 6.619896 22.854511 8.587995 0.000169 -0.000788 0.000163 df Au 7.218978 23.421194 12.944990 0.000032 0.000410 -0.000142 df Au 10.148712 21.759469 19.207330 -0.000174 -0.000024 -0.000079 df S 6.909419 24.169570 17.306138 0.000117 -0.000189 -0.000075 df Au 18.893941 18.866610 13.409399 -0.000457 -0.000734 0.001423 df C 5.547181 15.657984 7.748102 0.000148 0.000058 0.000049 df C 13.553436 6.799078 6.076598 0.000203 -0.000171 0.000030 df C 6.281401 16.041161 20.617357 -0.000232 0.000174 0.000730 df C 12.537265 6.023686 17.552490 -0.000252 -0.000632 -0.000363 df C 3.938286 22.561046 18.105734 -0.000024 0.000204 -0.000074 df C 5.275003 25.888242 7.570589 -0.000137 0.000138 0.000076 df C 14.610844 19.624734 3.179164 -0.000051 -0.000005 -0.000423 df C 14.972548 21.854980 23.219939 -0.000242 0.000165 -0.000162 df C 10.753294 30.596792 18.043041 0.000126 0.000054 0.000007 df C 22.574272 31.045491 20.981930 0.000301 -0.000360 -0.000241 df C 22.892391 31.961752 7.519130 -0.000044 -0.000044 0.000071 df C 11.122029 29.834378 6.348449 -0.000122 0.000113 0.000423 df C 21.930487 22.326354 3.289051 0.000632 0.000327 0.000249 df C 31.863419 27.340388 7.992527 -0.000275 0.000046 0.000139 df C 29.407000 29.975375 18.551791 0.000169 0.000395 -0.000009 df C 23.238830 20.596687 23.364064 -0.000335 0.000178 0.000386 df C 33.007745 19.897770 18.174494 0.000152 0.000020 0.000023 df C 27.410260 9.434851 20.922465 -0.000010 -0.000391 -0.000031 df C 28.434697 9.107594 7.636550 -0.000158 0.000195 0.000069 df C 32.591779 20.345701 6.904696 0.000209 0.000056 -0.000101 df C 20.753731 14.758532 3.198804 0.000250 0.000203 -0.000328 df C 19.824121 3.604928 7.733660 -0.000097 0.000166 -0.000077 df C 22.982270 4.093616 18.437034 -0.000117 0.000027 -0.000249 df C 17.981922 14.095979 23.245525 -0.000128 0.000015 0.000110 df H 4.564969 14.274660 6.555498 -0.000060 -0.000025 0.000001 df H 4.699240 17.536585 7.522075 -0.000032 -0.000021 -0.000020 df H 5.462069 15.078254 9.733062 -0.000011 0.000009 0.000008 df H 11.853508 6.501702 4.926811 -0.000071 0.000051 -0.000057 df H 14.424314 4.968493 6.505536 0.000001 0.000010 0.000071 df H 14.904352 7.998020 5.064803 -0.000114 0.000040 -0.000045 df H 7.949803 16.634270 21.686025 0.000013 -0.000075 -0.000072 df H 5.306773 14.501299 21.606794 0.000092 -0.000008 -0.000076 df H 4.996158 17.647242 20.377584 0.000085 0.000043 -0.000086 df H 14.196671 4.780299 17.552126 0.000009 0.000075 0.000026 df H 11.992362 6.473039 15.606667 0.000053 0.000083 0.000061 df H 10.963016 5.116938 18.552589 0.000048 0.000048 0.000047 df H 3.705377 22.637783 20.165249 -0.000022 -0.000144 0.000046 df H 3.955306 20.597250 17.453380 0.000014 -0.000080 0.000084 df H 2.393743 23.594473 17.186202 0.000014 -0.000046 -0.000074 df H 3.332332 25.989960 8.287404 0.000050 0.000042 -0.000018 df H 5.267618 25.925803 5.498414 0.000014 -0.000002 -0.000015 df H 6.381135 27.469808 8.309499 0.000048 0.000041 -0.000017 df H 13.976607 18.005206 4.299500 0.000021 0.000025 0.000051 df H 16.512104 19.256284 2.442237 0.000025 -0.000039 0.000116 df H 13.301467 19.966887 1.609089 0.000003 0.000002 0.000077 df H 15.637754 23.342881 21.946751 0.000114 -0.000030 -0.000043 df H 16.603866 20.925621 24.102144 0.000047 -0.000039 0.000120 df H 13.741380 22.661102 24.680281 0.000048 -0.000091 0.000104 df H 10.755438 32.346373 19.155294 -0.000034 -0.000042 0.000000 df H 8.855411 29.763448 18.018387 -0.000025 0.000012 0.000020 df H 11.383070 30.973922 16.107743 -0.000003 -0.000020 0.000023 df H 21.657633 32.571113 22.047048 -0.000029 0.000028 0.000137 df H 24.583849 31.479927 20.737496 -0.000106 0.000240 -0.000001 df H 22.357050 29.249723 21.986113 -0.000148 0.000033 0.000037 df H 22.400514 32.561956 9.437291 0.000012 -0.000011 -0.000003 df H 22.280630 33.387295 6.142630 0.000021 0.000018 -0.000034 df H 24.937678 31.653541 7.381094 0.000012 0.000030 0.000004 df H 9.126220 30.118971 6.828000 0.000001 -0.000085 -0.000023 df H 11.356770 28.052808 5.318003 0.000117 -0.000018 -0.000088 df H 11.785320 31.423444 5.193090 0.000087 0.000006 -0.000113 df H 20.713717 20.864865 2.463503 -0.000043 -0.000048 -0.000003 df H 22.902184 23.355793 1.774903 -0.000039 -0.000224 -0.000109 df H 20.778370 23.626092 4.412511 -0.000205 -0.000210 0.000080 df H 31.947242 27.321625 5.921723 0.000008 0.000032 0.000001 df H 32.715264 25.620439 8.757451 0.000003 -0.000020 -0.000061 df H 32.857070 29.005042 8.726869 0.000094 -0.000022 0.000002 df H 27.726945 30.948361 17.837331 -0.000064 0.000002 0.000007 df H 31.112325 30.822595 17.730613 -0.000038 -0.000080 0.000049 df H 29.489996 30.090732 20.620189 -0.000128 0.000025 -0.000021 df H 21.596339 19.667584 24.223523 0.000041 -0.000048 -0.000090 df H 24.544575 21.240664 24.838888 0.000140 -0.000012 -0.000176 df H 24.195061 19.268756 22.097513 0.000072 0.000032 -0.000006 df H 33.257374 21.954852 18.256993 -0.000035 -0.000014 -0.000007 df H 32.982920 19.272557 16.200997 -0.000042 -0.000005 -0.000018 df H 34.532388 18.951079 19.212940 -0.000027 0.000022 0.000028 df H 26.676672 7.515832 20.667952 -0.000009 0.000103 -0.000022 df H 26.022843 10.582438 21.941819 0.000065 0.000058 0.000065 df H 29.194826 9.372407 21.977182 -0.000067 0.000173 0.000034 df H 29.041920 9.148625 9.614455 0.000046 -0.000007 0.000002 df H 30.082924 8.980365 6.383519 0.000050 -0.000040 -0.000018 df H 27.164518 7.499818 7.323575 0.000024 -0.000051 -0.000026 df H 33.833687 21.901825 7.478888 -0.000056 -0.000019 0.000048 df H 30.988293 21.081433 5.818888 -0.000029 -0.000027 0.000023 df H 33.668477 18.989224 5.765123 -0.000040 0.000018 0.000034 df H 22.418694 15.082783 4.381254 0.000076 -0.000034 0.000065 df H 20.120056 16.552298 2.377527 -0.000032 -0.000017 0.000020 df H 21.203196 13.417540 1.682817 -0.000043 -0.000025 0.000015 df H 17.895778 3.776196 8.456364 0.000012 -0.000051 0.000044 df H 20.697746 1.870323 8.461297 0.000024 -0.000069 0.000014 df H 19.817785 3.576832 5.661501 0.000039 -0.000015 0.000019 df H 24.721212 4.999751 17.775666 0.000011 0.000023 0.000096 df H 22.831041 2.187815 17.632955 0.000013 -0.000052 0.000083 df H 22.966221 3.982915 20.507597 0.000075 0.000019 0.000065 df H 17.969899 15.983804 24.100434 0.000040 -0.000013 0.000017 df H 17.860520 12.648015 24.724473 0.000025 0.000014 -0.000020 df H 16.386022 13.918316 21.939865 -0.000018 -0.000017 -0.000020 df binding energy -20.8396816Ha -567.07683eV -13077.359kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.2282756Ha Electrostatic = 0.1335831Ha Exchange-correlation = 7.3428499Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3937612Ha ===================== Total DFT-D energy = -18979.0220916Ha Total Energy Binding E Time Iter Ef -18979.022092Ha -20.8396816Ha 45.4m 15 Df binding energy extrapolated to T=0K -20.8396816 Ha -567.07683 eV Evaluating last optimization step: Predicted energy change = -0.257E-04 Ha Actual energy change = -0.444E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.321116 9.840712 9.405727 2 S 6.972858 10.280822 11.380938 3 Au 8.932736 11.196528 4.738364 4 S 7.827009 11.913393 2.697505 5 Au 9.514550 12.849023 7.099386 6 Au 11.633310 14.265193 8.339006 7 Au 7.033583 13.543637 5.839706 8 Au 7.764616 8.156609 7.036317 9 Au 5.448693 9.280965 8.218541 10 Au 8.442926 5.677809 5.780766 11 Au 12.350152 11.897334 7.159280 12 Au 14.255980 10.685646 8.771246 13 Au 11.566857 13.960650 5.509197 14 Au 14.570093 10.821537 5.975809 15 Au 7.164550 11.096774 7.071376 16 S 3.778841 7.867785 9.235404 17 S 16.681400 9.920677 5.186140 18 Au 12.721132 8.983961 7.142823 19 Au 10.653575 11.459686 9.456326 20 S 11.682732 12.373642 11.457725 21 Au 11.649813 10.349580 4.784627 22 S 12.864832 10.961033 2.766978 23 Au 12.832328 6.403757 8.315790 24 S 11.295108 15.322592 3.549023 25 S 11.168029 16.368963 9.436762 26 Au 10.459148 6.994521 7.100656 27 S 14.867669 5.692647 9.408437 28 Au 12.674491 6.720760 5.481377 29 S 14.114742 6.340703 3.594631 30 S 15.878238 10.150192 10.467215 31 Au 8.407024 5.914253 8.599486 32 S 7.103528 4.705258 10.222531 33 S 6.660859 4.359343 4.809971 34 S 6.839755 15.779112 4.930949 35 Au 10.897315 8.634223 9.444675 36 S 11.122362 7.256292 11.433377 37 Au 9.551428 8.430252 4.724580 38 S 9.579450 7.129780 2.662986 39 Au 7.244383 13.382379 8.644686 40 Au 5.820829 9.371872 5.401492 41 S 4.677531 8.407683 3.517868 42 S 6.791847 14.979114 10.390183 43 Au 5.461481 6.301741 9.708925 44 Au 5.690578 6.397626 4.174992 45 Au 8.984547 15.660319 9.903426 46 Au 9.066331 15.548439 4.236498 47 Au 15.348791 7.937301 9.893366 48 Au 15.386543 8.132152 4.401396 49 Au 10.515786 5.256024 3.739494 50 S 11.521708 3.325074 4.641252 51 Au 11.061462 3.445003 6.940489 52 Au 10.880516 5.243243 10.228890 53 S 10.677354 3.111259 9.231366 54 Au 13.977980 12.740747 3.831023 55 S 15.100654 14.607625 4.726912 56 Au 15.150364 14.183580 7.036603 57 Au 13.574196 13.191819 10.308540 58 S 15.540052 14.084685 9.349852 59 Au 5.703709 12.018580 3.703263 60 S 3.503098 12.094086 4.544571 61 Au 3.820119 12.393962 6.850194 62 Au 5.370467 11.514615 10.164081 63 S 3.656307 12.789986 9.158014 64 Au 9.998243 9.983780 7.095949 65 C 2.935442 8.285848 4.100119 66 C 7.172169 3.597917 3.215597 67 C 3.323974 8.488617 10.910235 68 C 6.634435 3.187597 9.288378 69 C 2.084051 11.938791 9.581142 70 C 2.791411 13.699468 4.006183 71 C 7.731725 10.384962 1.682341 72 C 7.923131 11.565158 12.287462 73 C 5.690398 16.191125 9.547966 74 C 11.945790 16.428566 11.103159 75 C 12.114132 16.913431 3.978952 76 C 5.885524 15.787673 3.359455 77 C 11.605114 11.814598 1.740491 78 C 16.861395 14.467910 4.229463 79 C 15.561514 15.862286 9.817185 80 C 12.297459 10.899297 12.363730 81 C 17.466946 10.529446 9.617528 82 C 14.504885 4.992708 11.071691 83 C 15.046994 4.819531 4.041088 84 C 17.246827 10.766481 3.653808 85 C 10.982401 7.809879 1.692734 86 C 10.490473 1.907646 4.092476 87 C 12.161693 2.166249 9.756458 88 C 9.515623 7.459271 12.301002 89 H 2.415678 7.553825 3.469020 90 H 2.486731 9.279961 3.980511 91 H 2.890402 7.979068 5.150514 92 H 6.272606 3.440553 2.607156 93 H 7.633018 2.629213 3.442581 94 H 7.887043 4.232370 2.680178 95 H 4.206855 8.802477 11.475750 96 H 2.808224 7.673757 11.433823 97 H 2.643853 9.338518 10.783353 98 H 7.512555 2.529625 9.288185 99 H 6.346084 3.425385 8.258693 100 H 5.801378 2.707767 9.817607 101 H 1.960801 11.979399 10.670990 102 H 2.093058 10.899595 9.235931 103 H 1.266714 12.485657 9.094547 104 H 1.763394 13.753295 4.385506 105 H 2.787503 13.719344 2.909635 106 H 3.376751 14.536397 4.397197 107 H 7.396102 9.527944 2.275197 108 H 8.737829 10.189987 1.292376 109 H 7.038833 10.566021 0.851493 110 H 8.275143 12.352521 11.613720 111 H 8.786388 11.073362 12.754305 112 H 7.271625 11.991739 13.060242 113 H 5.691533 17.116964 10.136545 114 H 4.686082 15.750138 9.534920 115 H 6.023661 16.390694 8.523851 116 H 11.460726 17.235891 11.666796 117 H 13.009213 16.658460 10.973810 118 H 11.830841 15.478287 11.634550 119 H 11.853841 17.231045 4.993999 120 H 11.790402 17.667796 3.250540 121 H 13.196451 16.750333 3.905907 122 H 4.829388 15.938273 3.613222 123 H 6.009744 14.844907 2.814166 124 H 6.236523 16.628571 2.748065 125 H 10.961227 11.041211 1.303630 126 H 12.119314 12.359354 0.939238 127 H 10.995440 12.502389 2.335000 128 H 16.905752 14.457981 3.133641 129 H 17.312172 13.557753 4.634243 130 H 17.387212 15.348807 4.618060 131 H 14.672468 16.377167 9.439109 132 H 16.463933 16.310615 9.382636 133 H 15.605434 15.923330 10.911734 134 H 11.428291 10.407637 12.818536 135 H 12.988430 11.240075 13.144173 136 H 12.803475 10.196586 11.693500 137 H 17.599044 11.618008 9.661184 138 H 17.453809 10.198598 8.573199 139 H 18.273753 10.028479 10.167050 140 H 14.116687 3.977207 10.937009 141 H 13.770696 5.599985 11.611111 142 H 15.449237 4.959664 11.629824 143 H 15.368322 4.841244 5.087750 144 H 15.919198 4.752205 3.378013 145 H 14.374844 3.968733 3.875469 146 H 17.904016 11.589946 3.957657 147 H 16.398298 11.155814 3.079223 148 H 17.816591 10.048665 3.050772 149 H 11.863462 7.981465 2.318460 150 H 10.647075 8.759099 1.258133 151 H 11.220248 7.100257 0.890509 152 H 9.470038 1.998277 4.474915 153 H 10.952775 0.989732 4.477525 154 H 10.487120 1.892778 2.995937 155 H 13.081902 2.645754 9.406477 156 H 12.081667 1.157742 9.330958 157 H 12.153201 2.107668 10.852153 158 H 9.509261 8.458265 12.753400 159 H 9.451380 6.693041 13.083628 160 H 8.671110 7.365256 11.610077 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.290E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.178413 Norm of Displacement of Cartesian Coordinates: 0.202001 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 103 -18979.0220916 -0.0000444 0.000458 0.049508 Step 103 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.444288E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.458093E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.495085E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627878Ha -20.4454676Ha 1.46E-02 45.4m 1 Ef -18978.621291Ha -20.4388811Ha 1.14E-02 45.4m 2 Ef -18978.629095Ha -20.4466847Ha 2.50E-03 45.5m 3 Ef -18978.628403Ha -20.4459926Ha 1.22E-03 45.5m 4 Ef -18978.628293Ha -20.4458825Ha 8.28E-04 45.5m 5 Ef -18978.628255Ha -20.4458450Ha 5.66E-04 45.5m 6 Ef -18978.628254Ha -20.4458438Ha 9.11E-05 45.5m 7 Ef -18978.628274Ha -20.4458643Ha 3.83E-05 45.6m 8 Ef -18978.628278Ha -20.4458683Ha 1.87E-05 45.6m 9 Ef -18978.628280Ha -20.4458697Ha 1.07E-05 45.6m 10 Ef -18978.628281Ha -20.4458707Ha 6.17E-06 45.6m 11 Ef -18978.628282Ha -20.4458717Ha 2.52E-06 45.6m 12 Ef -18978.628282Ha -20.4458723Ha 1.07E-06 45.7m 13 Ef -18978.628282Ha -20.4458724Ha 6.40E-07 45.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17038Ha -4.636eV Energy of Lowest Unoccupied Molecular Orbital: -0.11501Ha -3.130eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.722133 18.598055 17.774539 -0.000402 0.000068 -0.000076 df S 13.173653 19.431960 21.506655 0.000139 0.000008 -0.000122 df Au 16.881856 21.158904 8.953274 0.000191 0.000149 0.000133 df S 14.789853 22.503769 5.090657 -0.000113 -0.000362 0.000271 df Au 17.983453 24.280201 13.415855 -0.000315 -0.000591 -0.000035 df Au 21.984752 26.959492 15.764134 -0.000136 -0.002440 0.000365 df Au 13.296833 25.593467 11.032162 0.000416 -0.001408 -0.000306 df Au 14.669037 15.416889 13.299727 0.001365 0.000456 -0.000424 df Au 10.293411 17.543949 15.528820 0.001662 0.000434 0.000423 df Au 15.947520 10.735537 10.921252 0.002012 0.001334 -0.000072 df Au 23.341819 22.488322 13.532438 -0.000106 -0.000076 0.000217 df Au 26.943421 20.193104 16.577236 0.002917 0.000092 0.000134 df Au 21.857323 26.386363 10.414917 0.000635 0.002771 -0.000346 df Au 27.535537 20.451998 11.294128 -0.002342 0.000521 -0.000344 df Au 13.542793 20.969468 13.362698 -0.000577 0.000242 0.000407 df S 7.151626 14.859459 17.451776 -0.000481 0.000215 -0.001190 df S 31.530666 18.754240 9.809826 -0.000095 -0.000164 0.000012 df Au 24.037001 16.980580 13.500622 -0.000515 0.000182 -0.001268 df Au 20.131271 21.653770 17.866934 0.000174 0.000063 -0.000148 df S 22.076633 23.376530 21.650875 0.000128 -0.000490 0.000092 df Au 22.012687 19.559014 9.046092 0.000304 -0.000006 -0.000010 df S 24.308821 20.714461 5.233544 -0.000559 0.000051 -0.000237 df Au 24.243187 12.100330 15.715627 -0.002365 0.001296 0.000407 df S 21.352570 28.959930 6.709434 0.000125 -0.000364 -0.000027 df S 21.108705 30.932287 17.841905 -0.000246 0.000285 -0.000479 df Au 19.759444 13.217603 13.418641 -0.000276 -0.000147 0.000746 df S 28.090242 10.761832 17.780627 0.000517 -0.000251 -0.000307 df Au 23.944909 12.707028 10.356447 0.002246 -0.001378 -0.000561 df S 26.676180 11.991438 6.800295 0.000001 0.000282 -0.000002 df S 30.019308 19.183321 19.771980 0.000265 -0.000157 -0.000103 df Au 15.882500 11.175372 16.246380 -0.000957 -0.002033 -0.000606 df S 13.429777 8.872357 19.312753 0.000011 -0.000052 0.000294 df S 12.584067 8.241840 9.085518 -0.000498 0.000235 0.000142 df S 12.929552 29.814683 9.310214 0.000163 -0.000443 0.000108 df Au 20.589336 16.315156 17.846871 0.000088 0.000283 -0.000228 df S 21.011896 13.710647 21.606923 -0.000107 0.000015 0.000057 df Au 18.049007 15.931333 8.928633 -0.000582 -0.000184 0.000614 df S 18.102526 13.475617 5.030343 0.000240 0.000165 -0.000043 df Au 13.691460 25.285101 16.333724 -0.000771 0.002133 -0.000191 df Au 10.999693 17.716260 10.203948 -0.002274 -0.000668 -0.000094 df S 8.821838 15.888608 6.656009 0.000061 0.000015 -0.000237 df S 12.828869 28.321472 19.613371 -0.000156 -0.000046 -0.000487 df Au 10.328240 11.890777 18.347427 0.000678 0.000256 0.000940 df Au 10.742682 12.091973 7.891188 0.000055 0.000033 -0.000143 df Au 16.977837 29.600816 18.708483 0.000514 -0.000310 0.000717 df Au 17.139223 29.383017 8.003622 -0.000062 0.000575 -0.000389 df Au 29.007808 15.003940 18.689631 -0.000769 0.000161 0.000429 df Au 29.076257 15.376743 8.328612 -0.000183 -0.000257 0.000100 df Au 19.874004 9.938765 7.070382 -0.000688 -0.000499 0.000013 df S 21.770530 6.285790 8.770936 0.000420 0.000392 0.000101 df Au 20.906482 6.510775 13.116539 -0.000025 -0.000098 -0.000166 df Au 20.555795 9.906834 19.330451 0.000137 0.000138 -0.000038 df S 20.182392 5.876434 17.445478 0.000104 -0.000269 0.000089 df Au 26.414648 24.077616 7.243266 0.000062 0.000054 0.000067 df S 28.541348 27.602449 8.936543 0.000221 -0.000090 -0.000180 df Au 28.631411 26.802565 13.301908 -0.000207 0.000233 0.000023 df Au 25.653183 24.922309 19.483169 -0.000247 0.000438 -0.000096 df S 29.364461 26.621671 17.674490 0.000259 -0.000716 -0.000002 df Au 10.781156 22.705362 6.998846 -0.000044 0.000715 0.000069 df S 6.621339 22.858288 8.586418 0.000132 -0.000736 0.000095 df Au 7.216289 23.420155 12.944451 0.000066 0.000417 -0.000188 df Au 10.147462 21.763551 19.206924 -0.000061 -0.000020 -0.000028 df S 6.903069 24.166985 17.305834 0.000064 -0.000162 -0.000099 df Au 18.893683 18.867018 13.409971 -0.000382 -0.000660 0.001460 df C 5.535333 15.662734 7.773522 0.000125 0.000075 0.000018 df C 13.550984 6.809021 6.070939 0.000119 -0.000064 0.000158 df C 6.293187 16.030670 20.616501 0.000040 0.000120 0.000581 df C 12.541043 6.010659 17.539580 -0.000238 -0.000498 -0.000380 df C 3.936540 22.549227 18.104812 0.000078 -0.000012 0.000011 df C 5.279950 25.895035 7.573929 -0.000136 0.000174 0.000225 df C 14.604017 19.612104 3.176802 -0.000135 -0.000149 -0.000501 df C 14.970750 21.857003 23.220612 -0.000194 -0.000009 -0.000115 df C 10.758734 30.608162 18.001473 0.000071 0.000045 0.000035 df C 22.567773 31.035191 20.996669 0.000194 -0.000156 -0.000142 df C 22.903152 31.962680 7.528572 -0.000055 -0.000081 0.000074 df C 11.129127 29.823933 6.338320 -0.000022 -0.000032 0.000266 df C 21.926101 22.326622 3.297341 0.000615 0.000004 0.000297 df C 31.868551 27.332255 7.998551 -0.000310 0.000073 0.000206 df C 29.394560 29.982792 18.554634 0.000193 0.000585 0.000124 df C 23.236726 20.588231 23.360694 -0.000094 0.000127 0.000161 df C 33.015382 19.894930 18.153745 0.000038 0.000053 0.000109 df C 27.406804 9.445507 20.926492 -0.000031 -0.000275 -0.000013 df C 28.437873 9.118208 7.651630 -0.000027 0.000166 0.000056 df C 32.599937 20.349039 6.911909 0.000284 0.000118 -0.000140 df C 20.754638 14.759290 3.195748 0.000386 0.000207 -0.000383 df C 19.812637 3.612062 7.736271 -0.000118 0.000023 -0.000062 df C 22.990079 4.098549 18.437461 -0.000397 0.000284 -0.000262 df C 17.975457 14.094355 23.243805 0.000089 -0.000031 0.000059 df H 4.545464 14.280266 6.586293 -0.000058 -0.000024 0.000001 df H 4.688955 17.542391 7.550541 -0.000023 -0.000025 -0.000023 df H 5.459446 15.084358 9.759299 -0.000012 0.000024 0.000024 df H 11.851583 6.511523 4.920389 -0.000064 0.000033 -0.000065 df H 14.423585 4.978420 6.496551 0.000020 0.000003 0.000066 df H 14.901246 8.009939 5.060597 -0.000091 0.000017 -0.000048 df H 7.961961 16.611157 21.691138 -0.000028 -0.000077 -0.000075 df H 5.305666 14.494538 21.599132 0.000024 0.000014 -0.000081 df H 5.017060 17.644505 20.378462 0.000000 0.000046 -0.000057 df H 14.199933 4.766561 17.532383 -0.000013 0.000043 0.000050 df H 11.992260 6.466208 15.596375 0.000027 0.000088 0.000090 df H 10.968728 5.100507 18.539578 0.000068 0.000041 0.000050 df H 3.705111 22.620146 20.164670 -0.000062 -0.000082 0.000033 df H 3.955482 20.588141 17.444579 -0.000017 -0.000035 -0.000002 df H 2.389187 23.583881 17.190927 -0.000021 0.000010 -0.000033 df H 3.336059 25.994202 8.287739 0.000045 -0.000014 -0.000037 df H 5.275175 25.938111 5.501662 -0.000011 0.000032 -0.000060 df H 6.385202 27.474735 8.317988 0.000061 0.000037 -0.000064 df H 13.971130 17.994930 4.301198 0.000021 0.000041 0.000075 df H 16.503475 19.241754 2.435938 0.000039 -0.000027 0.000096 df H 13.291740 19.954238 1.609225 0.000028 0.000049 0.000089 df H 15.640265 23.342911 21.947085 0.000079 0.000028 -0.000040 df H 16.598647 20.925675 24.107005 0.000041 -0.000044 0.000111 df H 13.738062 22.668187 24.676929 0.000025 -0.000028 0.000057 df H 10.759571 32.362760 19.105785 -0.000006 -0.000044 -0.000013 df H 8.859405 29.778251 17.972078 -0.000017 0.000012 0.000022 df H 11.398883 30.975567 16.067727 0.000021 0.000004 0.000045 df H 21.655436 32.564889 22.059311 -0.000014 0.000012 0.000102 df H 24.580992 31.456190 20.760491 -0.000092 0.000161 -0.000008 df H 22.336437 29.239067 21.996957 -0.000065 -0.000024 -0.000017 df H 22.412490 32.559181 9.448244 0.000038 -0.000018 0.000012 df H 22.293454 33.392124 6.155308 0.000039 0.000008 -0.000036 df H 24.947929 31.651658 7.389899 0.000003 0.000013 0.000012 df H 9.132251 30.103995 6.816072 -0.000014 -0.000038 -0.000031 df H 11.369309 28.041898 5.310268 0.000086 -0.000044 -0.000024 df H 11.787974 31.415325 5.183647 -0.000007 0.000089 -0.000046 df H 20.706122 20.865931 2.475699 -0.000011 -0.000029 0.000022 df H 22.895106 23.356105 1.781348 -0.000060 -0.000104 -0.000061 df H 20.778434 23.629654 4.421665 -0.000138 -0.000111 0.000054 df H 31.953020 27.300192 5.927883 0.000008 0.000023 -0.000017 df H 32.719849 25.616892 8.774286 -0.000002 -0.000024 -0.000087 df H 32.862505 29.001339 8.722562 0.000100 -0.000010 -0.000009 df H 27.712963 30.950204 17.836182 -0.000047 0.000008 -0.000031 df H 31.098731 30.832442 17.733720 -0.000049 -0.000109 0.000018 df H 29.475185 30.100037 20.622916 -0.000135 0.000007 -0.000037 df H 21.593144 19.657136 24.216285 0.000023 -0.000036 0.000017 df H 24.536616 21.231298 24.840962 0.000006 -0.000012 -0.000088 df H 24.196475 19.262986 22.094313 0.000022 0.000055 -0.000004 df H 33.268725 21.951709 18.232733 -0.000027 -0.000014 -0.000037 df H 32.983052 19.267672 16.180945 -0.000001 -0.000028 -0.000027 df H 34.543143 18.946620 19.186320 -0.000012 -0.000021 -0.000008 df H 26.659439 7.531364 20.674913 0.000000 0.000105 -0.000027 df H 26.030714 10.601494 21.951540 0.000055 0.000041 0.000060 df H 29.195548 9.369813 21.973299 -0.000050 0.000099 -0.000006 df H 29.042610 9.162947 9.630244 0.000016 -0.000027 0.000020 df H 30.087192 8.988878 6.400336 0.000034 -0.000041 -0.000020 df H 27.168172 7.509533 7.340929 0.000014 -0.000066 0.000020 df H 33.856412 21.894017 7.484166 -0.000101 -0.000051 0.000069 df H 30.996989 21.098358 5.834683 -0.000034 -0.000060 0.000024 df H 33.660159 18.985863 5.765155 -0.000061 0.000020 0.000052 df H 22.416757 15.090899 4.380132 0.000064 -0.000014 0.000101 df H 20.118577 16.548262 2.365678 -0.000060 -0.000040 -0.000033 df H 21.208580 13.413023 1.685974 -0.000075 -0.000014 0.000025 df H 17.887101 3.786763 8.465724 0.000007 -0.000034 0.000018 df H 20.685393 1.874685 8.458121 0.000028 -0.000054 0.000022 df H 19.798203 3.587942 5.664071 -0.000004 0.000017 0.000011 df H 24.727802 5.011530 17.782014 0.000030 -0.000019 0.000062 df H 22.848827 2.194343 17.627163 0.000060 -0.000093 0.000068 df H 22.970689 3.980559 20.507705 0.000076 -0.000017 0.000068 df H 17.965861 15.978986 24.105899 0.000019 -0.000005 0.000007 df H 17.847610 12.640969 24.716717 -0.000003 -0.000004 -0.000047 df H 16.380099 13.926376 21.935952 -0.000049 0.000005 -0.000014 df binding energy -20.8397331Ha -567.07823eV -13077.391kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.2663601Ha Electrostatic = 0.1712559Ha Exchange-correlation = 7.3433095Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3938607Ha ===================== Total DFT-D energy = -18979.0221431Ha Total Energy Binding E Time Iter Ef -18979.022143Ha -20.8397331Ha 45.8m 15 Df binding energy extrapolated to T=0K -20.8397331 Ha -567.07823 eV Evaluating last optimization step: Predicted energy change = -0.290E-04 Ha Actual energy change = -0.515E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.319794 9.841667 9.405881 2 S 6.971197 10.282950 11.380832 3 Au 8.933493 11.196810 4.737869 4 S 7.826453 11.908482 2.693860 5 Au 9.516434 12.848529 7.099365 6 Au 11.633830 14.266349 8.342020 7 Au 7.036381 13.543480 5.837969 8 Au 7.762520 8.158266 7.037912 9 Au 5.447038 9.283858 8.217497 10 Au 8.439064 5.681002 5.779278 11 Au 12.351958 11.900308 7.161058 12 Au 14.257844 10.685730 8.772296 13 Au 11.566397 13.963062 5.511337 14 Au 14.571179 10.822731 5.976595 15 Au 7.166538 11.096565 7.071235 16 S 3.784478 7.863287 9.235082 17 S 16.685310 9.924316 5.191136 18 Au 12.719833 8.985736 7.144222 19 Au 10.653010 11.458682 9.454774 20 S 11.682451 12.370327 11.457150 21 Au 11.648612 10.350184 4.786986 22 S 12.863674 10.961620 2.769472 23 Au 12.828942 6.403219 8.316352 24 S 11.299294 15.324935 3.550479 25 S 11.170246 16.368661 9.441530 26 Au 10.456247 6.994454 7.100839 27 S 14.864716 5.694916 9.409103 28 Au 12.671100 6.724270 5.480396 29 S 14.116427 6.345596 3.598561 30 S 15.885534 10.151376 10.462881 31 Au 8.404657 5.913752 8.597214 32 S 7.106732 4.695049 10.219869 33 S 6.659202 4.361394 4.807849 34 S 6.842025 15.777251 4.926753 35 Au 10.895408 8.633609 9.444158 36 S 11.119016 7.255362 11.433891 37 Au 9.551123 8.430499 4.724829 38 S 9.579444 7.130990 2.661943 39 Au 7.245209 13.380299 8.643434 40 Au 5.820787 9.375041 5.399697 41 S 4.668316 8.407889 3.522208 42 S 6.788745 14.987077 10.378949 43 Au 5.465469 6.292328 9.709040 44 Au 5.684783 6.398797 4.175837 45 Au 8.984284 15.664077 9.900103 46 Au 9.069686 15.548823 4.235334 47 Au 15.350271 7.939743 9.890127 48 Au 15.386493 8.137022 4.407312 49 Au 10.516870 5.259368 3.741485 50 S 11.520468 3.326297 4.641379 51 Au 11.063234 3.445354 6.940973 52 Au 10.877658 5.242471 10.229234 53 S 10.680062 3.109675 9.231749 54 Au 13.978030 12.741326 3.832971 55 S 15.103431 14.606587 4.729015 56 Au 15.151090 14.183307 7.039066 57 Au 13.575080 13.188318 10.310049 58 S 15.539003 14.087582 9.352937 59 Au 5.705142 12.015160 3.703630 60 S 3.503862 12.096085 4.543737 61 Au 3.818696 12.393412 6.849908 62 Au 5.369806 11.516775 10.163866 63 S 3.652947 12.788618 9.157853 64 Au 9.998107 9.983996 7.096251 65 C 2.929172 8.288362 4.113571 66 C 7.170872 3.603179 3.212603 67 C 3.330211 8.483065 10.909782 68 C 6.636434 3.180704 9.281546 69 C 2.083127 11.932537 9.580654 70 C 2.794029 13.703062 4.007951 71 C 7.728113 10.378278 1.681091 72 C 7.922179 11.566228 12.287819 73 C 5.693277 16.197142 9.525969 74 C 11.942351 16.423116 11.110959 75 C 12.119826 16.913922 3.983949 76 C 5.889280 15.782146 3.354095 77 C 11.602793 11.814740 1.744878 78 C 16.864111 14.463607 4.232651 79 C 15.554931 15.866210 9.818689 80 C 12.296346 10.894823 12.361947 81 C 17.470988 10.527943 9.606548 82 C 14.503056 4.998347 11.073823 83 C 15.048674 4.825148 4.049068 84 C 17.251144 10.768248 3.657625 85 C 10.982881 7.810280 1.691117 86 C 10.484396 1.911421 4.093858 87 C 12.165826 2.168859 9.756684 88 C 9.512202 7.458412 12.300092 89 H 2.405356 7.556791 3.485316 90 H 2.481288 9.283034 3.995574 91 H 2.889014 7.982299 5.164399 92 H 6.271588 3.445749 2.603758 93 H 7.632633 2.634466 3.437827 94 H 7.885400 4.238677 2.677952 95 H 4.213288 8.790246 11.478456 96 H 2.807638 7.670179 11.429768 97 H 2.654914 9.337070 10.783818 98 H 7.514281 2.522355 9.277737 99 H 6.346031 3.421770 8.253246 100 H 5.804401 2.699072 9.810722 101 H 1.960660 11.970066 10.670684 102 H 2.093151 10.894775 9.231274 103 H 1.264303 12.480053 9.097047 104 H 1.765367 13.755539 4.385683 105 H 2.791502 13.725857 2.911354 106 H 3.378903 14.539004 4.401690 107 H 7.393204 9.522507 2.276096 108 H 8.733263 10.182297 1.289043 109 H 7.033686 10.559328 0.851565 110 H 8.276472 12.352537 11.613897 111 H 8.783626 11.073390 12.756878 112 H 7.269869 11.995488 13.058468 113 H 5.693720 17.125635 10.110346 114 H 4.688195 15.757972 9.510414 115 H 6.032029 16.391564 8.502675 116 H 11.459563 17.232597 11.673284 117 H 13.007701 16.645899 10.985979 118 H 11.819933 15.472648 11.640288 119 H 11.860179 17.229576 4.999795 120 H 11.797188 17.670351 3.257249 121 H 13.201876 16.749336 3.910566 122 H 4.832579 15.930348 3.606910 123 H 6.016379 14.839133 2.810073 124 H 6.237927 16.624274 2.743068 125 H 10.957208 11.041775 1.310083 126 H 12.115568 12.359519 0.942649 127 H 10.995474 12.504275 2.339844 128 H 16.908810 14.446639 3.136901 129 H 17.314599 13.555875 4.643152 130 H 17.390089 15.346848 4.615781 131 H 14.665069 16.378143 9.438501 132 H 16.456740 16.315826 9.384281 133 H 15.597596 15.928254 10.913177 134 H 11.426600 10.402108 12.814706 135 H 12.984218 11.235119 13.145271 136 H 12.804223 10.193533 11.691807 137 H 17.605051 11.616344 9.648347 138 H 17.453879 10.196013 8.562588 139 H 18.279444 10.026120 10.152963 140 H 14.107568 3.985426 10.940693 141 H 13.774861 5.610069 11.616255 142 H 15.449619 4.958291 11.627769 143 H 15.368687 4.848823 5.096106 144 H 15.921457 4.756709 3.386912 145 H 14.376777 3.973874 3.884652 146 H 17.916041 11.585815 3.960450 147 H 16.402900 11.164770 3.087581 148 H 17.812189 10.046886 3.050789 149 H 11.862437 7.985760 2.317866 150 H 10.646293 8.756963 1.251863 151 H 11.223097 7.097866 0.892179 152 H 9.465446 2.003869 4.479868 153 H 10.946238 0.992041 4.475845 154 H 10.476758 1.898657 2.997297 155 H 13.085389 2.651987 9.409837 156 H 12.091078 1.161196 9.327893 157 H 12.155565 2.106421 10.852210 158 H 9.507124 8.455715 12.756293 159 H 9.444548 6.689313 13.079523 160 H 8.667975 7.369521 11.608006 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.309E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.198986 Norm of Displacement of Cartesian Coordinates: 0.222159 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 104 -18979.0221431 -0.0000515 0.000397 0.061373 Step 104 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.515144E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.397433E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.613731E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627741Ha -20.4453307Ha 1.46E-02 45.9m 1 Ef -18978.621219Ha -20.4388094Ha 1.14E-02 45.9m 2 Ef -18978.629027Ha -20.4466166Ha 2.50E-03 45.9m 3 Ef -18978.628337Ha -20.4459265Ha 1.23E-03 45.9m 4 Ef -18978.628225Ha -20.4458153Ha 8.26E-04 45.9m 5 Ef -18978.628188Ha -20.4457778Ha 5.64E-04 46.0m 6 Ef -18978.628187Ha -20.4457767Ha 9.12E-05 46.0m 7 Ef -18978.628207Ha -20.4457971Ha 3.84E-05 46.0m 8 Ef -18978.628211Ha -20.4458012Ha 1.88E-05 46.0m 9 Ef -18978.628213Ha -20.4458026Ha 1.07E-05 46.0m 10 Ef -18978.628214Ha -20.4458036Ha 6.30E-06 46.1m 11 Ef -18978.628215Ha -20.4458045Ha 2.55E-06 46.1m 12 Ef -18978.628215Ha -20.4458051Ha 1.10E-06 46.1m 13 Ef -18978.628215Ha -20.4458052Ha 6.50E-07 46.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17041Ha -4.637eV Energy of Lowest Unoccupied Molecular Orbital: -0.11499Ha -3.129eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.720620 18.599591 17.775574 -0.000347 0.000075 -0.000178 df S 13.171572 19.435837 21.507751 0.000045 0.000058 -0.000133 df Au 16.884341 21.159367 8.952435 0.000394 0.000062 0.000303 df S 14.791579 22.495765 5.083296 -0.000110 -0.000251 0.000034 df Au 17.987685 24.279091 13.416216 -0.000224 -0.000689 -0.000097 df Au 21.985132 26.961722 15.772029 -0.000119 -0.002326 0.000452 df Au 13.303568 25.592502 11.028240 0.000398 -0.001349 -0.000269 df Au 14.664939 15.420254 13.303144 0.001296 0.000497 -0.000252 df Au 10.289755 17.550552 15.526169 0.001660 0.000535 0.000362 df Au 15.939973 10.741973 10.917178 0.001914 0.001304 -0.000092 df Au 23.345904 22.494236 13.537094 -0.000227 0.000112 0.000271 df Au 26.947452 20.193113 16.580426 0.003075 0.000051 0.000329 df Au 21.856272 26.389876 10.420181 0.000488 0.002732 -0.000343 df Au 27.537900 20.454045 11.296513 -0.002216 0.000544 -0.000467 df Au 13.547572 20.969034 13.361964 -0.000453 0.000243 0.000508 df S 7.163432 14.849806 17.452169 -0.000738 0.000360 -0.000939 df S 31.538346 18.761230 9.819114 0.000018 -0.000110 0.000131 df Au 24.034928 16.984238 13.505010 -0.000678 0.000202 -0.001315 df Au 20.130239 21.652180 17.864481 0.000127 -0.000014 -0.000306 df S 22.076140 23.370216 21.650382 0.000007 -0.000332 0.000082 df Au 22.010477 19.560064 9.051555 0.000026 -0.000068 0.000055 df S 24.306821 20.715335 5.238695 -0.000456 0.000018 -0.000205 df Au 24.236905 12.099707 15.718241 -0.002269 0.001167 0.000505 df S 21.359858 28.963640 6.713795 0.000069 -0.000324 0.000022 df S 21.114059 30.931050 17.854483 -0.000323 0.000129 -0.000576 df Au 19.753775 13.217609 13.419572 -0.000404 -0.000167 0.000780 df S 28.084965 10.768574 17.783837 0.000507 -0.000329 -0.000280 df Au 23.938387 12.713847 10.356491 0.002312 -0.001372 -0.000767 df S 26.678894 11.999712 6.809480 -0.000076 0.000340 0.000111 df S 30.034701 19.187845 19.764395 0.000161 -0.000156 -0.000159 df Au 15.877023 11.175058 16.242576 -0.000910 -0.001887 -0.000742 df S 13.435314 8.853173 19.306732 -0.000142 -0.000143 0.000189 df S 12.582290 8.245051 9.079908 -0.000417 0.000300 0.000142 df S 12.934119 29.811656 9.303549 0.000250 -0.000463 0.000197 df Au 20.585399 16.313397 17.847077 0.000021 0.000381 -0.000314 df S 21.004556 13.708403 21.609172 -0.000122 -0.000001 0.000183 df Au 18.050185 15.931424 8.929727 -0.000449 -0.000163 0.000609 df S 18.100009 13.477187 5.029798 0.000160 0.000183 -0.000135 df Au 13.692732 25.281183 16.331145 -0.000702 0.001992 -0.000316 df Au 11.000672 17.722280 10.200284 -0.002266 -0.000581 -0.000154 df S 8.803929 15.887741 6.666054 0.000066 -0.000090 -0.000202 df S 12.822018 28.339750 19.589512 -0.000079 0.000004 -0.000439 df Au 10.335819 11.872918 18.347426 0.000974 -0.000156 0.000998 df Au 10.732472 12.093401 7.893078 0.000090 0.000026 -0.000208 df Au 16.977199 29.608727 18.702506 0.000593 -0.000295 0.000765 df Au 17.145452 29.383759 8.003047 -0.000055 0.000524 -0.000381 df Au 29.011767 15.010711 18.685093 -0.000760 0.000301 0.000414 df Au 29.076730 15.385938 8.339345 -0.000297 -0.000260 0.000048 df Au 19.876004 9.944340 7.073291 -0.000547 -0.000394 0.000033 df S 21.767589 6.287659 8.772295 0.000395 0.000352 0.000132 df Au 20.910300 6.514483 13.118862 -0.000039 -0.000035 -0.000210 df Au 20.550800 9.903800 19.334233 0.000048 0.000156 0.000023 df S 20.189572 5.873287 17.447273 0.000323 -0.000407 0.000121 df Au 26.415469 24.078045 7.246555 0.000010 0.000105 0.000077 df S 28.548277 27.599343 8.939379 0.000252 -0.000071 -0.000140 df Au 28.632859 26.800674 13.305290 -0.000208 0.000182 0.000018 df Au 25.655027 24.915193 19.486490 -0.000153 0.000216 -0.000049 df S 29.361670 26.626973 17.679021 0.000174 -0.000598 -0.000030 df Au 10.786105 22.698785 6.998661 0.000055 0.000523 0.000067 df S 6.625470 22.862495 8.586674 0.000026 -0.000590 0.000017 df Au 7.214022 23.418134 12.946816 0.000111 0.000419 -0.000194 df Au 10.146129 21.767146 19.209179 0.000071 0.000006 0.000055 df S 6.895232 24.162550 17.308718 -0.000025 -0.000173 -0.000071 df Au 18.894101 18.867517 13.411163 -0.000285 -0.000550 0.001489 df C 5.523261 15.664165 7.801201 0.000036 0.000052 -0.000021 df C 13.549582 6.822110 6.061570 -0.000032 0.000076 0.000234 df C 6.301517 16.020191 20.613775 0.000287 0.000055 0.000226 df C 12.546582 5.998360 17.525751 -0.000134 -0.000168 -0.000259 df C 3.933416 22.535435 18.106900 0.000129 -0.000244 0.000087 df C 5.288577 25.901739 7.577870 -0.000057 0.000156 0.000281 df C 14.601739 19.599689 3.176438 -0.000159 -0.000248 -0.000362 df C 14.969946 21.859938 23.221577 -0.000055 -0.000189 -0.000010 df C 10.764876 30.619995 17.951266 -0.000022 0.000020 0.000064 df C 22.559384 31.023170 21.016517 0.000001 0.000160 0.000033 df C 22.912986 31.963938 7.536723 -0.000046 -0.000074 0.000049 df C 11.136508 29.817200 6.329056 0.000100 -0.000183 -0.000016 df C 21.922264 22.328810 3.305044 0.000361 -0.000366 0.000244 df C 31.876002 27.323854 8.003541 -0.000224 0.000106 0.000192 df C 29.378957 29.988893 18.556121 0.000107 0.000567 0.000231 df C 23.234432 20.577262 23.354429 0.000193 0.000043 -0.000168 df C 33.023497 19.893342 18.131176 -0.000108 0.000054 0.000155 df C 27.403146 9.459343 20.932555 -0.000043 -0.000010 0.000025 df C 28.439118 9.126193 7.665776 0.000132 0.000052 0.000016 df C 32.605498 20.351340 6.917327 0.000239 0.000150 -0.000104 df C 20.752227 14.760325 3.195670 0.000396 0.000123 -0.000255 df C 19.800345 3.618513 7.741937 -0.000081 -0.000152 -0.000021 df C 23.000353 4.101591 18.437002 -0.000540 0.000442 -0.000157 df C 17.966802 14.092871 23.241270 0.000288 -0.000068 -0.000017 df H 4.526801 14.282649 6.618569 -0.000024 -0.000012 0.000010 df H 4.677731 17.544702 7.582328 -0.000005 -0.000017 -0.000023 df H 5.457208 15.085999 9.787421 -0.000003 0.000039 0.000031 df H 11.850604 6.525094 4.910496 -0.000025 -0.000010 -0.000037 df H 14.424600 4.991114 6.480783 0.000037 0.000001 0.000030 df H 14.899061 8.026451 5.054187 -0.000031 -0.000010 -0.000035 df H 7.968364 16.590639 21.696754 -0.000052 -0.000059 -0.000043 df H 5.300771 14.488307 21.590083 -0.000067 0.000032 -0.000058 df H 5.033476 17.640461 20.375246 -0.000078 0.000034 -0.000000 df H 14.205254 4.753860 17.512014 -0.000030 -0.000006 0.000049 df H 11.994336 6.458610 15.584563 -0.000019 0.000054 0.000082 df H 10.975897 5.083606 18.524310 0.000061 0.000014 0.000037 df H 3.704267 22.601014 20.167078 -0.000075 0.000015 -0.000000 df H 3.954512 20.577205 17.438669 -0.000037 0.000018 -0.000089 df H 2.383076 23.571195 17.199014 -0.000050 0.000051 0.000026 df H 3.343053 25.998897 8.287767 0.000019 -0.000059 -0.000031 df H 5.287534 25.949904 5.505638 -0.000041 0.000051 -0.000073 df H 6.392416 27.479482 8.327929 0.000055 0.000016 -0.000087 df H 13.970625 17.984678 4.304800 0.000004 0.000042 0.000060 df H 16.499360 19.228045 2.431267 0.000033 -0.000005 0.000041 df H 13.286868 19.939727 1.610439 0.000045 0.000084 0.000056 df H 15.642115 23.343809 21.946987 0.000008 0.000066 -0.000012 df H 16.595218 20.927705 24.111347 0.000007 -0.000033 0.000060 df H 13.735602 22.676320 24.673622 -0.000018 0.000059 -0.000027 df H 10.763383 32.381651 19.044412 0.000031 -0.000032 -0.000021 df H 8.864261 29.793292 17.916576 0.000005 0.000009 0.000015 df H 11.417205 30.974251 16.019075 0.000045 0.000031 0.000043 df H 21.652336 32.558625 22.074751 0.000002 -0.000028 0.000019 df H 24.577267 31.426654 20.790664 -0.000043 0.000011 -0.000010 df H 22.311158 29.227432 22.013273 0.000064 -0.000087 -0.000072 df H 22.423985 32.558033 9.457595 0.000050 -0.000018 0.000021 df H 22.304044 33.396020 6.166022 0.000042 -0.000007 -0.000019 df H 24.957260 31.650449 7.396665 -0.000001 -0.000013 0.000017 df H 9.138912 30.093903 6.805840 -0.000024 0.000011 -0.000021 df H 11.380342 28.035544 5.301773 0.000029 -0.000028 0.000045 df H 11.791884 31.411518 5.176718 -0.000117 0.000147 0.000060 df H 20.697730 20.870613 2.486568 0.000017 0.000004 0.000031 df H 22.890857 23.358135 1.788427 -0.000057 0.000078 0.000020 df H 20.781530 23.637347 4.430060 -0.000012 0.000045 -0.000008 df H 31.961329 27.277055 5.933183 0.000001 0.000011 -0.000029 df H 32.727625 25.614587 8.792221 -0.000012 -0.000025 -0.000097 df H 32.867830 28.998985 8.716453 0.000057 -0.000004 -0.000004 df H 27.694724 30.949701 17.834996 0.000008 0.000010 -0.000085 df H 31.080519 30.843570 17.734711 -0.000030 -0.000083 -0.000013 df H 29.459205 30.108066 20.624264 -0.000105 -0.000016 -0.000043 df H 21.589257 19.644442 24.205457 -0.000004 -0.000001 0.000125 df H 24.528445 21.217299 24.841203 -0.000130 -0.000008 0.000045 df H 24.196625 19.255197 22.086898 -0.000039 0.000045 0.000002 df H 33.281174 21.949785 18.205880 -0.000008 -0.000010 -0.000056 df H 32.982280 19.263404 16.159381 0.000043 -0.000049 -0.000030 df H 34.555030 18.943652 19.157138 0.000011 -0.000051 -0.000040 df H 26.641492 7.550136 20.684065 0.000007 0.000055 -0.000015 df H 26.038270 10.623792 21.962726 0.000021 0.000009 0.000025 df H 29.195853 9.368891 21.971586 -0.000009 -0.000038 -0.000053 df H 29.042405 9.173287 9.644770 -0.000020 -0.000036 0.000027 df H 30.088508 8.994560 6.415051 -0.000005 -0.000024 -0.000013 df H 27.167979 7.518264 7.357010 -0.000010 -0.000051 0.000059 df H 33.878523 21.884661 7.484650 -0.000105 -0.000068 0.000055 df H 31.002752 21.115169 5.850059 -0.000024 -0.000081 0.000000 df H 33.647208 18.980800 5.762430 -0.000055 0.000009 0.000032 df H 22.411328 15.099308 4.381928 0.000008 0.000012 0.000083 df H 20.114282 16.545142 2.357824 -0.000067 -0.000053 -0.000078 df H 21.212090 13.410274 1.691171 -0.000075 0.000002 0.000028 df H 17.877674 3.797495 8.478103 0.000004 -0.000000 -0.000015 df H 20.672075 1.878779 8.458838 0.000023 -0.000012 0.000012 df H 19.777529 3.597166 5.669726 -0.000056 0.000050 -0.000002 df H 24.736584 5.021790 17.787460 0.000038 -0.000066 -0.000011 df H 22.867508 2.200481 17.617646 0.000067 -0.000099 0.000030 df H 22.977256 3.974192 20.506634 0.000044 -0.000039 0.000041 df H 17.958965 15.974557 24.109957 -0.000009 0.000004 -0.000005 df H 17.831249 12.634633 24.708568 -0.000043 -0.000026 -0.000062 df H 16.373157 13.934325 21.930043 -0.000061 0.000036 -0.000003 df binding energy -20.8397889Ha -567.07975eV -13077.426kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.3099889Ha Electrostatic = 0.2143477Ha Exchange-correlation = 7.3439137Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3939836Ha ===================== Total DFT-D energy = -18979.0221989Ha Total Energy Binding E Time Iter Ef -18979.022199Ha -20.8397889Ha 46.2m 15 Df binding energy extrapolated to T=0K -20.8397889 Ha -567.07975 eV Evaluating last optimization step: Predicted energy change = -0.309E-04 Ha Actual energy change = -0.558E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.318994 9.842480 9.406429 2 S 6.970096 10.285002 11.381412 3 Au 8.934809 11.197055 4.737425 4 S 7.827366 11.904246 2.689964 5 Au 9.518673 12.847942 7.099556 6 Au 11.634031 14.267529 8.346198 7 Au 7.039945 13.542969 5.835893 8 Au 7.760352 8.160047 7.039721 9 Au 5.445104 9.287352 8.216095 10 Au 8.435071 5.684408 5.777122 11 Au 12.354121 11.903437 7.163521 12 Au 14.259978 10.685735 8.773984 13 Au 11.565841 13.964921 5.514122 14 Au 14.572429 10.823814 5.977857 15 Au 7.169066 11.096335 7.070847 16 S 3.790725 7.858179 9.235290 17 S 16.689374 9.928015 5.196051 18 Au 12.718736 8.987672 7.146544 19 Au 10.652464 11.457840 9.453476 20 S 11.682190 12.366985 11.456889 21 Au 11.647443 10.350740 4.789877 22 S 12.862616 10.962083 2.772198 23 Au 12.825618 6.402889 8.317735 24 S 11.303150 15.326898 3.552787 25 S 11.173079 16.368007 9.448186 26 Au 10.453248 6.994458 7.101332 27 S 14.861924 5.698484 9.410802 28 Au 12.667649 6.727878 5.480419 29 S 14.117863 6.349974 3.603421 30 S 15.893679 10.153770 10.458867 31 Au 8.401759 5.913586 8.595201 32 S 7.109662 4.684897 10.216682 33 S 6.658261 4.363093 4.804880 34 S 6.844441 15.775649 4.923226 35 Au 10.893324 8.632678 9.444267 36 S 11.115133 7.254175 11.435082 37 Au 9.551746 8.430547 4.725408 38 S 9.578113 7.131820 2.661655 39 Au 7.245882 13.378226 8.642070 40 Au 5.821305 9.378226 5.397758 41 S 4.658839 8.407431 3.527524 42 S 6.785120 14.996750 10.366323 43 Au 5.469480 6.282878 9.709040 44 Au 5.679380 6.399552 4.176837 45 Au 8.983947 15.668264 9.896940 46 Au 9.072983 15.549216 4.235030 47 Au 15.352366 7.943326 9.887725 48 Au 15.386743 8.141888 4.412991 49 Au 10.517928 5.262318 3.743025 50 S 11.518912 3.327286 4.642098 51 Au 11.065254 3.447316 6.942203 52 Au 10.875015 5.240865 10.231236 53 S 10.683861 3.108009 9.232699 54 Au 13.978464 12.741553 3.834712 55 S 15.107098 14.604944 4.730516 56 Au 15.151856 14.182306 7.040856 57 Au 13.576056 13.184552 10.311806 58 S 15.537527 14.090387 9.355335 59 Au 5.707761 12.011680 3.703532 60 S 3.506048 12.098312 4.543872 61 Au 3.817496 12.392343 6.851160 62 Au 5.369100 11.518678 10.165060 63 S 3.648800 12.786271 9.159379 64 Au 9.998328 9.984260 7.096882 65 C 2.922784 8.289119 4.128218 66 C 7.170130 3.610105 3.207645 67 C 3.334619 8.477520 10.908340 68 C 6.639365 3.174195 9.274228 69 C 2.081474 11.925239 9.581759 70 C 2.798594 13.706610 4.010036 71 C 7.726908 10.371709 1.680899 72 C 7.921754 11.567781 12.288329 73 C 5.696527 16.203403 9.499401 74 C 11.937912 16.416755 11.121462 75 C 12.125030 16.914588 3.988262 76 C 5.893186 15.778582 3.349192 77 C 11.600763 11.815898 1.748954 78 C 16.868054 14.459161 4.235291 79 C 15.546675 15.869439 9.819476 80 C 12.295132 10.889018 12.358632 81 C 17.475282 10.527103 9.594605 82 C 14.501120 5.005669 11.077031 83 C 15.049333 4.829373 4.056554 84 C 17.254087 10.769465 3.660492 85 C 10.981606 7.810828 1.691076 86 C 10.477892 1.914835 4.096857 87 C 12.171263 2.170469 9.756442 88 C 9.507622 7.457626 12.298750 89 H 2.395480 7.558052 3.502396 90 H 2.475349 9.284256 4.012395 91 H 2.887830 7.983167 5.179280 92 H 6.271070 3.452931 2.598523 93 H 7.633170 2.641184 3.429483 94 H 7.884244 4.247415 2.674561 95 H 4.216677 8.779388 11.481428 96 H 2.805047 7.666882 11.424980 97 H 2.663601 9.334930 10.782116 98 H 7.517097 2.515635 9.266959 99 H 6.347129 3.417749 8.246996 100 H 5.808194 2.690129 9.802642 101 H 1.960213 11.959941 10.671958 102 H 2.092637 10.888988 9.228146 103 H 1.261070 12.473339 9.101326 104 H 1.769067 13.758024 4.385697 105 H 2.798042 13.732098 2.913458 106 H 3.382721 14.541516 4.406950 107 H 7.392936 9.517082 2.278002 108 H 8.731085 10.175043 1.286571 109 H 7.031108 10.551649 0.852208 110 H 8.277451 12.353012 11.613845 111 H 8.781811 11.074464 12.759175 112 H 7.268568 11.999792 13.056719 113 H 5.695737 17.135632 10.077869 114 H 4.690765 15.765931 9.481043 115 H 6.041725 16.390868 8.476930 116 H 11.457923 17.229282 11.681455 117 H 13.005729 16.630269 11.001945 118 H 11.806556 15.466491 11.648922 119 H 11.866262 17.228969 5.004744 120 H 11.802792 17.672413 3.262918 121 H 13.206813 16.748696 3.914146 122 H 4.836104 15.925008 3.601495 123 H 6.022218 14.835771 2.805577 124 H 6.239996 16.622259 2.739401 125 H 10.952767 11.044253 1.315835 126 H 12.113320 12.360593 0.946395 127 H 10.997112 12.508345 2.344287 128 H 16.913207 14.434396 3.139705 129 H 17.318713 13.554656 4.652643 130 H 17.392906 15.345602 4.612548 131 H 14.655417 16.377876 9.437873 132 H 16.447102 16.321715 9.384805 133 H 15.589140 15.932502 10.913890 134 H 11.424543 10.395391 12.808976 135 H 12.979894 11.227711 13.145399 136 H 12.804303 10.189411 11.687883 137 H 17.611639 11.615326 9.634137 138 H 17.453471 10.193754 8.551176 139 H 18.285735 10.024549 10.137521 140 H 14.098070 3.995360 10.945536 141 H 13.778859 5.621869 11.622174 142 H 15.449780 4.957804 11.626863 143 H 15.368579 4.854294 5.103792 144 H 15.922153 4.759716 3.394699 145 H 14.376675 3.978494 3.893162 146 H 17.927742 11.580864 3.960706 147 H 16.405950 11.173666 3.095718 148 H 17.805336 10.044207 3.049347 149 H 11.859564 7.990210 2.318816 150 H 10.644020 8.755312 1.247707 151 H 11.224955 7.096412 0.894929 152 H 9.460458 2.009548 4.486419 153 H 10.939191 0.994207 4.476224 154 H 10.465818 1.903538 3.000290 155 H 13.090037 2.657417 9.412719 156 H 12.100964 1.164444 9.322857 157 H 12.159040 2.103052 10.851643 158 H 9.503475 8.453371 12.758440 159 H 9.435891 6.685960 13.075211 160 H 8.664302 7.373727 11.604879 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.295E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.189743 Norm of Displacement of Cartesian Coordinates: 0.211672 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 105 -18979.0221989 -0.0000558 0.000421 0.064111 Step 105 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.557706E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.421487E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.641108E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627735Ha -20.4453253Ha 1.47E-02 46.3m 1 Ef -18978.621159Ha -20.4387485Ha 1.14E-02 46.3m 2 Ef -18978.628969Ha -20.4465588Ha 2.50E-03 46.3m 3 Ef -18978.628277Ha -20.4458672Ha 1.23E-03 46.3m 4 Ef -18978.628166Ha -20.4457561Ha 8.28E-04 46.4m 5 Ef -18978.628128Ha -20.4457184Ha 5.65E-04 46.4m 6 Ef -18978.628127Ha -20.4457169Ha 9.12E-05 46.4m 7 Ef -18978.628147Ha -20.4457373Ha 3.84E-05 46.4m 8 Ef -18978.628152Ha -20.4457415Ha 1.89E-05 46.4m 9 Ef -18978.628153Ha -20.4457430Ha 1.07E-05 46.5m 10 Ef -18978.628154Ha -20.4457438Ha 6.37E-06 46.5m 11 Ef -18978.628155Ha -20.4457448Ha 2.58E-06 46.5m 12 Ef -18978.628155Ha -20.4457453Ha 1.12E-06 46.5m 13 Ef -18978.628156Ha -20.4457455Ha 6.63E-07 46.5m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17046Ha -4.639eV Energy of Lowest Unoccupied Molecular Orbital: -0.11496Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.720420 18.600684 17.777234 -0.000250 0.000051 -0.000244 df S 13.170896 19.439033 21.509968 -0.000050 0.000046 -0.000118 df Au 16.886895 21.159650 8.952054 0.000514 -0.000017 0.000428 df S 14.795697 22.491751 5.077491 -0.000066 -0.000162 -0.000220 df Au 17.991886 24.277858 13.417175 -0.000105 -0.000771 -0.000194 df Au 21.984810 26.963237 15.781190 -0.000111 -0.002195 0.000555 df Au 13.310575 25.591147 11.024622 0.000397 -0.001371 -0.000216 df Au 14.661692 15.423164 13.306266 0.001198 0.000547 -0.000115 df Au 10.286574 17.556850 15.523439 0.001670 0.000610 0.000247 df Au 15.933514 10.747510 10.912240 0.001782 0.001233 -0.000233 df Au 23.350270 22.499079 13.542320 -0.000325 0.000267 0.000292 df Au 26.951534 20.192475 16.584039 0.003192 0.000004 0.000481 df Au 21.855344 26.391147 10.426007 0.000321 0.002616 -0.000328 df Au 27.540360 20.455064 11.299438 -0.002128 0.000561 -0.000545 df Au 13.552416 20.968784 13.360871 -0.000349 0.000278 0.000513 df S 7.173366 14.842473 17.454167 -0.000807 0.000338 -0.000530 df S 31.544790 18.766471 9.825699 0.000136 -0.000080 0.000282 df Au 24.033856 16.987348 13.510493 -0.000797 0.000211 -0.001337 df Au 20.129872 21.651244 17.863375 0.000091 -0.000049 -0.000424 df S 22.076602 23.364714 21.651131 -0.000126 -0.000147 0.000081 df Au 22.009243 19.561018 9.056958 -0.000230 -0.000148 0.000143 df S 24.306290 20.715750 5.243365 -0.000190 -0.000043 -0.000079 df Au 24.232087 12.099733 15.722050 -0.002143 0.001072 0.000571 df S 21.364841 28.965471 6.719283 -0.000004 -0.000319 0.000097 df S 21.119004 30.928948 17.869087 -0.000355 0.000030 -0.000697 df Au 19.749041 13.217499 13.420904 -0.000446 -0.000138 0.000767 df S 28.081213 10.776980 17.788635 0.000499 -0.000367 -0.000277 df Au 23.933043 12.719564 10.358725 0.002311 -0.001338 -0.000859 df S 26.680197 12.004990 6.818338 -0.000116 0.000281 0.000223 df S 30.050037 19.194308 19.758501 0.000052 -0.000141 -0.000206 df Au 15.871348 11.175474 16.240209 -0.000955 -0.001793 -0.000733 df S 13.437678 8.838755 19.300563 -0.000339 -0.000233 0.000002 df S 12.582320 8.246323 9.073422 -0.000357 0.000416 0.000206 df S 12.937853 29.810187 9.300103 0.000350 -0.000469 0.000271 df Au 20.581894 16.310561 17.848454 -0.000039 0.000411 -0.000352 df S 20.997004 13.704967 21.611982 -0.000078 -0.000025 0.000234 df Au 18.053460 15.930968 8.931184 -0.000266 -0.000188 0.000541 df S 18.095745 13.477701 5.030831 0.000120 0.000246 -0.000233 df Au 13.693492 25.278290 16.328962 -0.000661 0.001908 -0.000446 df Au 11.002924 17.726941 10.197311 -0.002229 -0.000524 -0.000198 df S 8.788920 15.885668 6.676753 0.000091 -0.000176 -0.000133 df S 12.814073 28.358052 19.567162 0.000044 0.000065 -0.000315 df Au 10.340884 11.860427 18.346797 0.001130 -0.000354 0.000964 df Au 10.724911 12.093341 7.895036 0.000127 -0.000000 -0.000267 df Au 16.975509 29.615549 18.698024 0.000613 -0.000331 0.000832 df Au 17.150189 29.384508 8.004878 -0.000051 0.000501 -0.000367 df Au 29.017158 15.018491 18.683484 -0.000760 0.000384 0.000410 df Au 29.078121 15.392485 8.347137 -0.000328 -0.000164 -0.000046 df Au 19.877571 9.947892 7.074697 -0.000415 -0.000279 -0.000008 df S 21.764340 6.288211 8.773973 0.000326 0.000235 0.000156 df Au 20.913698 6.519153 13.121734 -0.000043 0.000048 -0.000199 df Au 20.546326 9.899022 19.339566 -0.000043 0.000125 0.000102 df S 20.196831 5.869807 17.449288 0.000411 -0.000432 0.000100 df Au 26.416975 24.077752 7.249226 -0.000057 0.000135 0.000072 df S 28.555153 27.596014 8.940692 0.000237 -0.000066 -0.000071 df Au 28.634367 26.798417 13.306947 -0.000209 0.000139 0.000021 df Au 25.657410 24.908658 19.489894 -0.000053 0.000047 0.000004 df S 29.359034 26.631447 17.681511 0.000099 -0.000343 -0.000054 df Au 10.792112 22.693808 6.998018 0.000131 0.000366 0.000017 df S 6.631164 22.866228 8.588587 -0.000116 -0.000394 -0.000048 df Au 7.211995 23.415543 12.951425 0.000148 0.000406 -0.000151 df Au 10.144975 21.769930 19.213468 0.000185 0.000059 0.000147 df S 6.887333 24.157209 17.313929 -0.000119 -0.000221 -0.000005 df Au 18.895307 18.867983 13.412831 -0.000191 -0.000424 0.001503 df C 5.513857 15.661535 7.828240 -0.000071 0.000004 -0.000052 df C 13.549290 6.834965 6.049705 -0.000175 0.000182 0.000221 df C 6.304813 16.013107 20.611077 0.000388 -0.000012 -0.000204 df C 12.552143 5.989477 17.513282 0.000016 0.000217 -0.000035 df C 3.929560 22.522103 18.110929 0.000105 -0.000372 0.000118 df C 5.299945 25.907183 7.580502 0.000066 0.000081 0.000210 df C 14.605385 19.591693 3.177831 -0.000112 -0.000249 -0.000062 df C 14.970414 21.863582 23.222420 0.000101 -0.000279 0.000095 df C 10.769410 30.629394 17.900183 -0.000112 -0.000002 0.000068 df C 22.549839 31.009780 21.038652 -0.000151 0.000422 0.000192 df C 22.918820 31.965642 7.541339 -0.000013 -0.000027 0.000005 df C 11.143210 29.816482 6.322872 0.000170 -0.000254 -0.000278 df C 21.921095 22.331957 3.309762 -0.000019 -0.000587 0.000101 df C 31.883822 27.316348 8.006556 -0.000055 0.000118 0.000090 df C 29.362849 29.992692 18.556271 -0.000047 0.000327 0.000254 df C 23.232690 20.565982 23.348087 0.000380 -0.000043 -0.000424 df C 33.031862 19.894845 18.111019 -0.000211 0.000023 0.000132 df C 27.399800 9.473905 20.939619 -0.000039 0.000275 0.000055 df C 28.437351 9.129576 7.676114 0.000242 -0.000099 -0.000024 df C 32.607415 20.351984 6.919399 0.000080 0.000132 -0.000021 df C 20.746948 14.761740 3.198260 0.000253 -0.000017 -0.000007 df C 19.789026 3.623135 7.748513 -0.000009 -0.000267 0.000017 df C 23.011369 4.102217 18.435710 -0.000476 0.000417 0.000013 df C 17.957219 14.090725 23.239055 0.000363 -0.000088 -0.000090 df H 4.512417 14.280942 6.648982 0.000024 0.000002 0.000023 df H 4.667892 17.542510 7.614438 0.000012 0.000001 -0.000022 df H 5.457358 15.082114 9.814394 0.000011 0.000044 0.000026 df H 11.850221 6.539423 4.898725 0.000024 -0.000056 0.000011 df H 14.426703 5.003213 6.460741 0.000042 0.000002 -0.000019 df H 14.897729 8.043648 5.046068 0.000035 -0.000028 -0.000012 df H 7.968444 16.578019 21.702281 -0.000043 -0.000026 0.000011 df H 5.293913 14.484806 21.583002 -0.000141 0.000043 -0.000017 df H 5.042443 17.637361 20.370011 -0.000108 0.000014 0.000056 df H 14.211324 4.745480 17.495649 -0.000029 -0.000046 0.000019 df H 11.998737 6.452030 15.572764 -0.000060 -0.000007 0.000036 df H 10.982039 5.069955 18.508731 0.000030 -0.000021 0.000014 df H 3.702742 22.583211 20.171380 -0.000052 0.000086 -0.000034 df H 3.953258 20.566132 17.436537 -0.000037 0.000053 -0.000139 df H 2.376575 23.558024 17.207708 -0.000057 0.000057 0.000073 df H 3.352470 26.004400 8.285462 -0.000013 -0.000063 -0.000002 df H 5.304175 25.958425 5.508440 -0.000062 0.000039 -0.000045 df H 6.402333 27.483027 8.336485 0.000030 -0.000010 -0.000069 df H 13.976725 17.977779 4.309007 -0.000021 0.000030 0.000009 df H 16.501733 19.220336 2.429119 0.000011 0.000019 -0.000025 df H 13.288581 19.927524 1.612244 0.000046 0.000086 -0.000008 df H 15.643414 23.345484 21.946097 -0.000059 0.000062 0.000025 df H 16.594406 20.931537 24.114094 -0.000038 -0.000010 -0.000003 df H 13.735032 22.683932 24.671346 -0.000057 0.000125 -0.000103 df H 10.764270 32.399237 18.980302 0.000053 -0.000011 -0.000018 df H 8.868005 29.804779 17.860610 0.000026 0.000006 0.000000 df H 11.433589 30.968749 15.969247 0.000056 0.000050 0.000020 df H 21.648148 32.551425 22.091904 0.000011 -0.000071 -0.000066 df H 24.572391 31.395580 20.823790 0.000013 -0.000140 -0.000001 df H 22.284191 29.215263 22.032821 0.000153 -0.000112 -0.000097 df H 22.431272 32.559582 9.462629 0.000041 -0.000009 0.000018 df H 22.308597 33.397920 6.171534 0.000022 -0.000019 0.000007 df H 24.962849 31.651445 7.399501 0.000000 -0.000034 0.000013 df H 9.145277 30.092185 6.798822 -0.000023 0.000033 0.000002 df H 11.388215 28.035774 5.294723 -0.000021 0.000018 0.000079 df H 11.798235 31.412846 5.173534 -0.000181 0.000152 0.000146 df H 20.692301 20.876644 2.493233 0.000027 0.000034 0.000020 df H 22.891774 23.359930 1.793351 -0.000032 0.000228 0.000095 df H 20.787046 23.646233 4.434772 0.000111 0.000178 -0.000068 df H 31.969987 27.255603 5.936648 -0.000011 0.000005 -0.000026 df H 32.736418 25.613727 8.808388 -0.000022 -0.000016 -0.000079 df H 32.872053 28.998017 8.708958 -0.000015 -0.000004 0.000014 df H 27.674701 30.946645 17.835180 0.000071 0.000008 -0.000129 df H 31.060378 30.854585 17.733483 0.000010 -0.000017 -0.000023 df H 29.445192 30.113431 20.624286 -0.000050 -0.000031 -0.000036 df H 21.585752 19.631805 24.194291 -0.000023 0.000037 0.000174 df H 24.522636 21.201763 24.840412 -0.000199 -0.000001 0.000156 df H 24.196167 19.247007 22.078468 -0.000079 0.000010 0.000008 df H 33.292811 21.951056 18.182010 0.000015 -0.000004 -0.000055 df H 32.982126 19.262495 16.140255 0.000068 -0.000050 -0.000021 df H 34.567179 18.944691 19.131101 0.000031 -0.000052 -0.000048 df H 26.625602 7.569002 20.693729 -0.000000 -0.000019 0.000006 df H 26.044213 10.645717 21.973397 -0.000014 -0.000025 -0.000018 df H 29.195284 9.370405 21.972926 0.000038 -0.000172 -0.000084 df H 29.040704 9.177319 9.655036 -0.000043 -0.000024 0.000021 df H 30.085880 8.995603 6.424757 -0.000049 0.000002 -0.000003 df H 27.163234 7.523843 7.368460 -0.000035 -0.000011 0.000070 df H 33.895700 21.875394 7.480011 -0.000055 -0.000060 0.000018 df H 31.004491 21.128706 5.861734 -0.000003 -0.000076 -0.000034 df H 33.632277 18.974949 5.757016 -0.000027 -0.000012 -0.000011 df H 22.403591 15.106811 4.385856 -0.000063 0.000041 0.000025 df H 20.107729 16.543879 2.355403 -0.000050 -0.000047 -0.000093 df H 21.213183 13.410117 1.697083 -0.000031 0.000009 0.000028 df H 17.868705 3.806297 8.490072 0.000002 0.000030 -0.000033 df H 20.659490 1.881605 8.462059 0.000014 0.000035 -0.000010 df H 19.759600 3.602902 5.676323 -0.000090 0.000068 -0.000011 df H 24.745743 5.029742 17.791567 0.000032 -0.000094 -0.000087 df H 22.884738 2.205029 17.606355 0.000035 -0.000066 -0.000012 df H 22.984643 3.965279 20.504578 -0.000003 -0.000033 -0.000001 df H 17.950609 15.970262 24.112534 -0.000029 0.000008 -0.000005 df H 17.815105 12.629178 24.702375 -0.000070 -0.000041 -0.000056 df H 16.365834 13.939331 21.924318 -0.000044 0.000067 0.000007 df binding energy -20.8398424Ha -567.08121eV -13077.460kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.3520830Ha Electrostatic = 0.2560378Ha Exchange-correlation = 7.3443774Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3940969Ha ===================== Total DFT-D energy = -18979.0222524Ha Total Energy Binding E Time Iter Ef -18979.022252Ha -20.8398424Ha 46.7m 15 Df binding energy extrapolated to T=0K -20.8398424 Ha -567.08121 eV Evaluating last optimization step: Predicted energy change = -0.295E-04 Ha Actual energy change = -0.535E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.318888 9.843058 9.407307 2 S 6.969738 10.286693 11.382585 3 Au 8.936160 11.197205 4.737223 4 S 7.829546 11.902122 2.686892 5 Au 9.520896 12.847289 7.100063 6 Au 11.633861 14.268330 8.351046 7 Au 7.043653 13.542252 5.833979 8 Au 7.758633 8.161587 7.041372 9 Au 5.443421 9.290685 8.214650 10 Au 8.431652 5.687338 5.774509 11 Au 12.356431 11.906000 7.166287 12 Au 14.262138 10.685398 8.775895 13 Au 11.565350 13.965594 5.517205 14 Au 14.573731 10.824354 5.979405 15 Au 7.171630 11.096203 7.070268 16 S 3.795982 7.854298 9.236347 17 S 16.692784 9.930789 5.199536 18 Au 12.718169 8.989317 7.149445 19 Au 10.652269 11.457345 9.452891 20 S 11.682435 12.364074 11.457285 21 Au 11.646790 10.351245 4.792736 22 S 12.862335 10.962303 2.774669 23 Au 12.823068 6.402903 8.319751 24 S 11.305787 15.327867 3.555691 25 S 11.175696 16.366894 9.455914 26 Au 10.450742 6.994399 7.102036 27 S 14.859938 5.702932 9.413340 28 Au 12.664821 6.730903 5.481601 29 S 14.118552 6.352767 3.608109 30 S 15.901795 10.157190 10.455749 31 Au 8.398756 5.913806 8.593949 32 S 7.110913 4.677268 10.213418 33 S 6.658277 4.363766 4.801448 34 S 6.846417 15.774872 4.921403 35 Au 10.891469 8.631177 9.444995 36 S 11.111136 7.252356 11.436568 37 Au 9.553479 8.430305 4.726179 38 S 9.575856 7.132092 2.662201 39 Au 7.246284 13.376695 8.640915 40 Au 5.822497 9.380693 5.396185 41 S 4.650896 8.406333 3.533185 42 S 6.780916 15.006435 10.354496 43 Au 5.472160 6.276268 9.708707 44 Au 5.675378 6.399520 4.177873 45 Au 8.983052 15.671874 9.894568 46 Au 9.075489 15.549612 4.235999 47 Au 15.355219 7.947443 9.886874 48 Au 15.387479 8.145353 4.417115 49 Au 10.518757 5.264198 3.743769 50 S 11.517193 3.327578 4.642986 51 Au 11.067053 3.449787 6.943723 52 Au 10.872647 5.238337 10.234058 53 S 10.687702 3.106168 9.233765 54 Au 13.979261 12.741397 3.836125 55 S 15.110736 14.603182 4.731211 56 Au 15.152654 14.181112 7.041733 57 Au 13.577316 13.181094 10.313608 58 S 15.536132 14.092755 9.356653 59 Au 5.710940 12.009046 3.703192 60 S 3.509061 12.100287 4.544885 61 Au 3.816423 12.390972 6.853599 62 Au 5.368490 11.520151 10.167329 63 S 3.644619 12.783445 9.162137 64 Au 9.998966 9.984507 7.097764 65 C 2.917807 8.287727 4.142526 66 C 7.169976 3.616908 3.201366 67 C 3.336363 8.473771 10.906912 68 C 6.642308 3.169495 9.267630 69 C 2.079433 11.918184 9.583891 70 C 2.804610 13.709491 4.011429 71 C 7.728837 10.367477 1.681636 72 C 7.922002 11.569709 12.288775 73 C 5.698926 16.208377 9.472369 74 C 11.932861 16.409669 11.133175 75 C 12.128117 16.915489 3.990705 76 C 5.896733 15.778203 3.345920 77 C 11.600144 11.817563 1.751451 78 C 16.872192 14.455189 4.236887 79 C 15.538150 15.871449 9.819556 80 C 12.294210 10.883049 12.355275 81 C 17.479708 10.527898 9.583939 82 C 14.499350 5.013374 11.080769 83 C 15.048398 4.831164 4.062025 84 C 17.255101 10.769806 3.661588 85 C 10.978812 7.811577 1.692446 86 C 10.471902 1.917280 4.100337 87 C 12.177092 2.170800 9.755757 88 C 9.502551 7.456491 12.297578 89 H 2.387868 7.557149 3.518490 90 H 2.470142 9.283096 4.029387 91 H 2.887909 7.981111 5.193554 92 H 6.270867 3.460513 2.592294 93 H 7.634282 2.647586 3.418877 94 H 7.883539 4.256515 2.670264 95 H 4.216719 8.772710 11.484352 96 H 2.801418 7.665029 11.421233 97 H 2.668346 9.333290 10.779346 98 H 7.520309 2.511200 9.258299 99 H 6.349458 3.414267 8.240752 100 H 5.811445 2.682905 9.794399 101 H 1.959407 11.950521 10.674234 102 H 2.091974 10.883128 9.227018 103 H 1.257630 12.466369 9.105927 104 H 1.774051 13.760936 4.384478 105 H 2.806849 13.736607 2.914941 106 H 3.387969 14.543392 4.411478 107 H 7.396164 9.513431 2.280228 108 H 8.732341 10.170964 1.285435 109 H 7.032014 10.545192 0.853163 110 H 8.278138 12.353898 11.613374 111 H 8.781381 11.076493 12.760629 112 H 7.268266 12.003820 13.055514 113 H 5.696207 17.144938 10.043943 114 H 4.692746 15.772010 9.451428 115 H 6.050395 16.387956 8.450562 116 H 11.455707 17.225472 11.690532 117 H 13.003149 16.613826 11.019475 118 H 11.792286 15.460051 11.659267 119 H 11.870118 17.229789 5.007408 120 H 11.805201 17.673418 3.265835 121 H 13.209771 16.749224 3.915647 122 H 4.839472 15.924098 3.597781 123 H 6.026384 14.835892 2.801847 124 H 6.243357 16.622962 2.737716 125 H 10.949894 11.047444 1.319362 126 H 12.113805 12.361543 0.949001 127 H 11.000031 12.513047 2.346781 128 H 16.917789 14.423044 3.141539 129 H 17.323367 13.554200 4.661198 130 H 17.395141 15.345090 4.608582 131 H 14.644821 16.376260 9.437971 132 H 16.436444 16.327543 9.384155 133 H 15.581725 15.935341 10.913902 134 H 11.422688 10.388704 12.803067 135 H 12.976820 11.219490 13.144980 136 H 12.804060 10.185078 11.683422 137 H 17.617797 11.615999 9.621505 138 H 17.453389 10.193274 8.541055 139 H 18.292164 10.025099 10.123743 140 H 14.089662 4.005343 10.950650 141 H 13.782004 5.633471 11.627821 142 H 15.449479 4.958605 11.627572 143 H 15.367678 4.856428 5.109225 144 H 15.920762 4.760268 3.399835 145 H 14.374164 3.981446 3.899221 146 H 17.936832 11.575960 3.958251 147 H 16.406870 11.180829 3.101896 148 H 17.797434 10.041110 3.046482 149 H 11.855470 7.994180 2.320895 150 H 10.640552 8.754643 1.246426 151 H 11.225533 7.096328 0.898058 152 H 9.455712 2.014206 4.492753 153 H 10.932531 0.995702 4.477929 154 H 10.456330 1.906574 3.003781 155 H 13.094883 2.661625 9.414892 156 H 12.110082 1.166851 9.316882 157 H 12.162950 2.098335 10.850555 158 H 9.499053 8.451099 12.759804 159 H 9.427348 6.683073 13.071934 160 H 8.660426 7.376376 11.601849 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.306E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.170938 Norm of Displacement of Cartesian Coordinates: 0.197327 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 106 -18979.0222524 -0.0000535 0.000414 0.063577 Step 106 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.535408E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.413674E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.635765E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627777Ha -20.4453666Ha 1.47E-02 46.7m 1 Ef -18978.621127Ha -20.4387165Ha 1.14E-02 46.7m 2 Ef -18978.628940Ha -20.4465297Ha 2.50E-03 46.7m 3 Ef -18978.628245Ha -20.4458351Ha 1.23E-03 46.8m 4 Ef -18978.628135Ha -20.4457246Ha 8.31E-04 46.8m 5 Ef -18978.628096Ha -20.4456863Ha 5.66E-04 46.8m 6 Ef -18978.628095Ha -20.4456846Ha 9.13E-05 46.8m 7 Ef -18978.628115Ha -20.4457050Ha 3.85E-05 46.8m 8 Ef -18978.628119Ha -20.4457094Ha 1.90E-05 46.9m 9 Ef -18978.628121Ha -20.4457109Ha 1.07E-05 46.9m 10 Ef -18978.628122Ha -20.4457117Ha 6.42E-06 46.9m 11 Ef -18978.628123Ha -20.4457126Ha 2.60E-06 46.9m 12 Ef -18978.628123Ha -20.4457130Ha 1.15E-06 46.9m 13 Ef -18978.628123Ha -20.4457132Ha 6.81E-07 47.0m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17053Ha -4.640eV Energy of Lowest Unoccupied Molecular Orbital: -0.11491Ha -3.127eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.721333 18.601463 17.779131 -0.000142 0.000008 -0.000276 df S 13.171243 19.441700 21.512666 -0.000140 -0.000028 -0.000074 df Au 16.888938 21.159717 8.951883 0.000512 -0.000066 0.000506 df S 14.801291 22.492180 5.073561 -0.000001 -0.000118 -0.000447 df Au 17.995843 24.276574 13.418655 0.000043 -0.000824 -0.000322 df Au 21.983676 26.963863 15.791218 -0.000113 -0.002063 0.000671 df Au 13.317452 25.589280 11.021409 0.000413 -0.001485 -0.000148 df Au 14.659370 15.425349 13.308759 0.001060 0.000605 -0.000016 df Au 10.284154 17.562695 15.520562 0.001691 0.000657 0.000093 df Au 15.928531 10.751764 10.906632 0.001630 0.001129 -0.000479 df Au 23.354770 22.502529 13.547733 -0.000393 0.000376 0.000267 df Au 26.955635 20.191075 16.587555 0.003233 -0.000045 0.000560 df Au 21.854608 26.389952 10.432151 0.000146 0.002432 -0.000286 df Au 27.542873 20.455096 11.302509 -0.002088 0.000574 -0.000570 df Au 13.557384 20.968565 13.359093 -0.000261 0.000340 0.000414 df S 7.180376 14.839372 17.457845 -0.000668 0.000143 -0.000059 df S 31.549441 18.769600 9.828360 0.000232 -0.000065 0.000407 df Au 24.034079 16.989802 13.516723 -0.000855 0.000209 -0.001327 df Au 20.130304 21.651000 17.863740 0.000059 -0.000017 -0.000502 df S 22.078617 23.359920 21.653221 -0.000233 0.000028 0.000080 df Au 22.009513 19.562062 9.061754 -0.000418 -0.000233 0.000238 df S 24.308068 20.715716 5.247244 0.000165 -0.000104 0.000096 df Au 24.229131 12.100707 15.726712 -0.001996 0.001021 0.000607 df S 21.366907 28.965603 6.725962 -0.000074 -0.000346 0.000182 df S 21.122517 30.925976 17.885124 -0.000331 0.000031 -0.000822 df Au 19.745504 13.217429 13.422364 -0.000391 -0.000058 0.000703 df S 28.079247 10.786758 17.794666 0.000501 -0.000346 -0.000302 df Au 23.929070 12.724023 10.362839 0.002247 -0.001282 -0.000818 df S 26.679680 12.007095 6.825810 -0.000131 0.000122 0.000290 df S 30.065033 19.202476 19.754462 -0.000039 -0.000110 -0.000247 df Au 15.865879 11.176628 16.239351 -0.001065 -0.001753 -0.000578 df S 13.435772 8.830210 19.294216 -0.000528 -0.000304 -0.000231 df S 12.584210 8.244774 9.066941 -0.000319 0.000548 0.000325 df S 12.939897 29.810485 9.300636 0.000437 -0.000458 0.000304 df Au 20.579110 16.306483 17.850788 -0.000069 0.000343 -0.000339 df S 20.989356 13.699989 21.614843 0.000018 -0.000069 0.000199 df Au 18.059010 15.930138 8.932551 -0.000054 -0.000267 0.000415 df S 18.091026 13.477387 5.032998 0.000117 0.000320 -0.000292 df Au 13.693321 25.276416 16.327083 -0.000668 0.001887 -0.000552 df Au 11.006624 17.729805 10.194947 -0.002171 -0.000507 -0.000220 df S 8.777771 15.882048 6.687622 0.000134 -0.000220 -0.000044 df S 12.804305 28.374991 19.547069 0.000176 0.000133 -0.000141 df Au 10.342184 11.855068 18.345430 0.001083 -0.000272 0.000864 df Au 10.720322 12.091090 7.897156 0.000147 -0.000031 -0.000310 df Au 16.971901 29.620438 18.695005 0.000557 -0.000421 0.000903 df Au 17.152697 29.385432 8.009488 -0.000047 0.000511 -0.000353 df Au 29.024244 15.026719 18.685229 -0.000780 0.000384 0.000422 df Au 29.080394 15.395477 8.351591 -0.000270 -0.000023 -0.000138 df Au 19.878927 9.949466 7.074665 -0.000314 -0.000172 -0.000086 df S 21.761326 6.287426 8.775113 0.000237 0.000067 0.000155 df Au 20.916182 6.523237 13.124131 -0.000041 0.000125 -0.000134 df Au 20.541663 9.893084 19.344530 -0.000124 0.000051 0.000169 df S 20.202415 5.866236 17.450499 0.000341 -0.000320 0.000035 df Au 26.419093 24.077038 7.251449 -0.000115 0.000136 0.000055 df S 28.560798 27.593297 8.940921 0.000165 -0.000073 0.000006 df Au 28.636125 26.796565 13.307313 -0.000199 0.000105 0.000026 df Au 25.660731 24.902965 19.493306 0.000040 -0.000057 0.000057 df S 29.357335 26.635085 17.682331 0.000045 -0.000003 -0.000072 df Au 10.798298 22.690695 6.997174 0.000171 0.000269 -0.000057 df S 6.637386 22.868573 8.591321 -0.000256 -0.000198 -0.000089 df Au 7.209779 23.412482 12.956950 0.000166 0.000375 -0.000070 df Au 10.144032 21.772240 19.218471 0.000267 0.000137 0.000227 df S 6.880207 24.152119 17.319865 -0.000196 -0.000293 0.000075 df Au 18.897344 18.868441 13.414682 -0.000107 -0.000288 0.001503 df C 5.508244 15.655229 7.854601 -0.000149 -0.000046 -0.000066 df C 13.550068 6.844749 6.037049 -0.000252 0.000215 0.000127 df C 6.304699 16.010782 20.610083 0.000314 -0.000080 -0.000590 df C 12.555989 5.984540 17.502165 0.000161 0.000528 0.000225 df C 3.925411 22.511236 18.115508 0.000023 -0.000347 0.000098 df C 5.312482 25.910579 7.581155 0.000183 -0.000035 0.000049 df C 14.613901 19.589736 3.179192 -0.000018 -0.000144 0.000281 df C 14.971809 21.867708 23.222885 0.000206 -0.000245 0.000155 df C 10.771226 30.635581 17.850655 -0.000165 -0.000016 0.000037 df C 22.539704 30.994296 21.061618 -0.000193 0.000498 0.000272 df C 22.919908 31.967662 7.543667 0.000036 0.000037 -0.000042 df C 11.148500 29.821130 6.320740 0.000153 -0.000208 -0.000413 df C 21.923472 22.334742 3.310989 -0.000388 -0.000556 -0.000092 df C 31.890476 27.310017 8.007638 0.000132 0.000082 -0.000066 df C 29.348607 29.994561 18.555505 -0.000197 -0.000058 0.000178 df C 23.232057 20.555598 23.343843 0.000399 -0.000112 -0.000492 df C 33.041082 19.900041 18.095203 -0.000223 -0.000024 0.000055 df C 27.396764 9.487555 20.946802 -0.000022 0.000466 0.000055 df C 28.432604 9.128856 7.682514 0.000261 -0.000228 -0.000042 df C 32.605995 20.351449 6.917713 -0.000128 0.000047 0.000058 df C 20.739782 14.763369 3.201359 -0.000008 -0.000166 0.000256 df C 19.779451 3.626029 7.754321 0.000063 -0.000272 0.000038 df C 23.021541 4.101629 18.433753 -0.000233 0.000223 0.000177 df C 17.947392 14.087472 23.237984 0.000286 -0.000086 -0.000140 df H 4.502670 14.275615 6.677906 0.000063 0.000011 0.000037 df H 4.660686 17.536234 7.646772 0.000022 0.000019 -0.000018 df H 5.461009 15.073352 9.840277 0.000019 0.000038 0.000011 df H 11.850244 6.551753 4.886823 0.000061 -0.000086 0.000057 df H 14.429294 5.011981 6.439610 0.000036 0.000001 -0.000059 df H 14.897173 8.058056 5.037198 0.000081 -0.000029 0.000013 df H 7.965178 16.573892 21.707644 -0.000007 0.000010 0.000074 df H 5.287742 14.484898 21.579797 -0.000171 0.000046 0.000031 df H 5.045876 17.636997 20.365522 -0.000077 -0.000006 0.000087 df H 14.216297 4.741853 17.483942 -0.000011 -0.000062 -0.000027 df H 12.004428 6.447705 15.561003 -0.000079 -0.000067 -0.000028 df H 10.985112 5.060903 18.492970 -0.000012 -0.000050 -0.000012 df H 3.700517 22.568450 20.176201 -0.000002 0.000090 -0.000053 df H 3.951776 20.556683 17.437272 -0.000025 0.000059 -0.000141 df H 2.370452 23.546461 17.215101 -0.000043 0.000032 0.000093 df H 3.362777 26.009682 8.280069 -0.000035 -0.000022 0.000039 df H 5.323701 25.963044 5.509361 -0.000066 0.000002 0.000009 df H 6.413325 27.484702 8.342909 -0.000003 -0.000029 -0.000019 df H 13.988669 17.975466 4.311702 -0.000046 0.000012 -0.000056 df H 16.509669 19.220597 2.427862 -0.000017 0.000036 -0.000077 df H 13.295510 19.920146 1.613427 0.000032 0.000053 -0.000077 df H 15.644351 23.347902 21.944566 -0.000091 0.000021 0.000053 df H 16.595808 20.936485 24.114931 -0.000076 0.000013 -0.000047 df H 13.736394 22.690063 24.670615 -0.000076 0.000143 -0.000139 df H 10.761112 32.414157 18.916725 0.000051 0.000013 0.000001 df H 8.869532 29.811839 17.806780 0.000040 0.000001 -0.000016 df H 11.446380 30.959157 15.920708 0.000049 0.000052 -0.000015 df H 21.643343 32.541763 22.110699 0.000011 -0.000092 -0.000117 df H 24.566391 31.364426 20.857288 0.000062 -0.000231 0.000012 df H 22.257256 29.201563 22.053969 0.000161 -0.000077 -0.000078 df H 22.433425 32.563037 9.464758 0.000013 0.000003 0.000004 df H 22.306686 33.398223 6.173452 -0.000012 -0.000021 0.000034 df H 24.963993 31.654754 7.399826 0.000005 -0.000041 0.000000 df H 9.150496 30.098332 6.795320 -0.000011 0.000019 0.000026 df H 11.392573 28.041339 5.290987 -0.000042 0.000065 0.000067 df H 11.806831 31.417700 5.173886 -0.000173 0.000103 0.000175 df H 20.691801 20.881344 2.495765 0.000023 0.000050 -0.000001 df H 22.897776 23.359535 1.794681 0.000003 0.000284 0.000133 df H 20.793993 23.653554 4.435132 0.000182 0.000233 -0.000096 df H 31.977135 27.236418 5.938253 -0.000023 0.000012 -0.000013 df H 32.744470 25.614140 8.822121 -0.000027 0.000006 -0.000032 df H 32.874930 28.998141 8.699846 -0.000082 -0.000002 0.000033 df H 27.655239 30.941976 17.837864 0.000119 0.000009 -0.000145 df H 31.040861 30.864654 17.729929 0.000053 0.000056 -0.000006 df H 29.435754 30.116549 20.623382 0.000009 -0.000032 -0.000020 df H 21.583517 19.620084 24.185088 -0.000027 0.000059 0.000142 df H 24.520208 21.187060 24.839789 -0.000175 0.000008 0.000205 df H 24.196332 19.239530 22.071758 -0.000082 -0.000031 0.000010 df H 33.303531 21.956186 18.163654 0.000034 0.000001 -0.000035 df H 32.984118 19.265910 16.125342 0.000063 -0.000035 0.000000 df H 34.579708 18.950422 19.110903 0.000042 -0.000026 -0.000031 df H 26.612656 7.586152 20.702284 -0.000028 -0.000090 0.000023 df H 26.047953 10.665074 21.982726 -0.000030 -0.000046 -0.000047 df H 29.193525 9.374223 21.977167 0.000073 -0.000249 -0.000082 df H 29.037377 9.175980 9.660963 -0.000041 0.000004 0.000004 df H 30.079757 8.992490 6.429754 -0.000080 0.000025 0.000005 df H 27.154879 7.526001 7.375268 -0.000051 0.000037 0.000051 df H 33.907039 21.867214 7.471164 0.000027 -0.000020 -0.000027 df H 31.002429 21.138931 5.868970 0.000020 -0.000043 -0.000057 df H 33.616873 18.969390 5.748886 0.000015 -0.000030 -0.000046 df H 22.395200 15.112908 4.389154 -0.000111 0.000071 -0.000046 df H 20.099483 16.544210 2.356386 -0.000014 -0.000023 -0.000079 df H 21.211505 13.411844 1.701630 0.000046 0.000003 0.000028 df H 17.860783 3.812883 8.499566 -0.000004 0.000043 -0.000026 df H 20.648288 1.883154 8.466261 0.000005 0.000065 -0.000036 df H 19.745966 3.605241 5.682169 -0.000090 0.000067 -0.000013 df H 24.753605 5.037201 17.795204 0.000015 -0.000093 -0.000132 df H 22.900255 2.208617 17.594532 -0.000024 -0.000009 -0.000037 df H 22.991037 3.955780 20.501831 -0.000042 -0.000003 -0.000040 df H 17.941964 15.965658 24.114448 -0.000030 0.000004 0.000013 df H 17.800946 12.624131 24.699073 -0.000071 -0.000044 -0.000031 df H 16.358172 13.940644 21.920316 -0.000005 0.000089 0.000013 df binding energy -20.8398954Ha -567.08265eV -13077.493kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.3901129Ha Electrostatic = 0.2939200Ha Exchange-correlation = 7.3445574Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3941822Ha ===================== Total DFT-D energy = -18979.0223055Ha Total Energy Binding E Time Iter Ef -18979.022305Ha -20.8398954Ha 47.1m 15 Df binding energy extrapolated to T=0K -20.8398954 Ha -567.08265 eV Evaluating last optimization step: Predicted energy change = -0.306E-04 Ha Actual energy change = -0.530E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.319371 9.843471 9.408311 2 S 6.969922 10.288104 11.384012 3 Au 8.937241 11.197240 4.737132 4 S 7.832506 11.902349 2.684813 5 Au 9.522990 12.846610 7.100846 6 Au 11.633260 14.268662 8.356353 7 Au 7.047292 13.541264 5.832278 8 Au 7.757404 8.162743 7.042692 9 Au 5.442140 9.293778 8.213128 10 Au 8.429016 5.689588 5.771541 11 Au 12.358812 11.907825 7.169151 12 Au 14.264308 10.684657 8.777756 13 Au 11.564960 13.964961 5.520456 14 Au 14.575061 10.824371 5.981030 15 Au 7.174259 11.096087 7.069328 16 S 3.799691 7.852657 9.238294 17 S 16.695245 9.932444 5.200944 18 Au 12.718287 8.990616 7.152742 19 Au 10.652498 11.457216 9.453084 20 S 11.683501 12.361537 11.458391 21 Au 11.646933 10.351797 4.795274 22 S 12.863276 10.962285 2.776722 23 Au 12.821504 6.403418 8.322218 24 S 11.306880 15.327937 3.559226 25 S 11.177555 16.365322 9.464400 26 Au 10.448871 6.994362 7.102809 27 S 14.858898 5.708107 9.416532 28 Au 12.662719 6.733263 5.483778 29 S 14.118279 6.353881 3.612063 30 S 15.909730 10.161513 10.453611 31 Au 8.395862 5.914417 8.593494 32 S 7.109904 4.672746 10.210059 33 S 6.659277 4.362946 4.798019 34 S 6.847499 15.775029 4.921684 35 Au 10.889996 8.629019 9.446230 36 S 11.107089 7.249722 11.438082 37 Au 9.556417 8.429866 4.726903 38 S 9.573359 7.131926 2.663348 39 Au 7.246193 13.375703 8.639920 40 Au 5.824455 9.382209 5.394934 41 S 4.644996 8.404418 3.538937 42 S 6.775747 15.015399 10.343864 43 Au 5.472848 6.273432 9.707984 44 Au 5.672950 6.398329 4.178995 45 Au 8.981143 15.674461 9.892970 46 Au 9.076817 15.550101 4.238438 47 Au 15.358968 7.951797 9.887797 48 Au 15.388682 8.146936 4.419471 49 Au 10.519475 5.265031 3.743751 50 S 11.515598 3.327163 4.643590 51 Au 11.068367 3.451948 6.944991 52 Au 10.870180 5.235194 10.236685 53 S 10.690658 3.104278 9.234407 54 Au 13.980382 12.741020 3.837302 55 S 15.113723 14.601744 4.731332 56 Au 15.153585 14.180131 7.041927 57 Au 13.579074 13.178082 10.315413 58 S 15.535233 14.094680 9.357087 59 Au 5.714213 12.007399 3.702745 60 S 3.512353 12.101528 4.546331 61 Au 3.815251 12.389352 6.856523 62 Au 5.367990 11.521373 10.169977 63 S 3.640849 12.780751 9.165278 64 Au 10.000044 9.984749 7.098744 65 C 2.914837 8.284390 4.156476 66 C 7.170387 3.622085 3.194669 67 C 3.336303 8.472541 10.906386 68 C 6.644343 3.166882 9.261747 69 C 2.077238 11.912433 9.586314 70 C 2.811244 13.711288 4.011774 71 C 7.733343 10.366442 1.682356 72 C 7.922740 11.571893 12.289021 73 C 5.699887 16.211652 9.446160 74 C 11.927498 16.401475 11.145328 75 C 12.128693 16.916558 3.991937 76 C 5.899532 15.780662 3.344792 77 C 11.601402 11.819036 1.752100 78 C 16.875713 14.451839 4.237460 79 C 15.530614 15.872438 9.819150 80 C 12.293875 10.877554 12.353030 81 C 17.484588 10.530648 9.575569 82 C 14.497743 5.020598 11.084570 83 C 15.045886 4.830783 4.065411 84 C 17.254349 10.769523 3.660696 85 C 10.975020 7.812438 1.694086 86 C 10.466835 1.918812 4.103410 87 C 12.182475 2.170489 9.754722 88 C 9.497351 7.454769 12.297011 89 H 2.382710 7.554330 3.533796 90 H 2.466329 9.279775 4.046498 91 H 2.889842 7.976474 5.207250 92 H 6.270879 3.467038 2.585996 93 H 7.635653 2.652226 3.407695 94 H 7.883244 4.264140 2.665570 95 H 4.214991 8.770526 11.487190 96 H 2.798153 7.665078 11.419537 97 H 2.670162 9.333097 10.776970 98 H 7.522940 2.509281 9.252104 99 H 6.352470 3.411978 8.234528 100 H 5.813071 2.678114 9.786058 101 H 1.958229 11.942709 10.676786 102 H 2.091190 10.878128 9.227407 103 H 1.254389 12.460250 9.109839 104 H 1.779505 13.763731 4.381624 105 H 2.817181 13.739051 2.915428 106 H 3.393786 14.544278 4.414877 107 H 7.402485 9.512207 2.281654 108 H 8.736541 10.171102 1.284769 109 H 7.035681 10.541287 0.853789 110 H 8.278634 12.355177 11.612564 111 H 8.782124 11.079111 12.761072 112 H 7.268987 12.007064 13.055127 113 H 5.694535 17.152833 10.010300 114 H 4.693554 15.775746 9.422942 115 H 6.057163 16.382880 8.424876 116 H 11.453164 17.220359 11.700478 117 H 12.999974 16.597340 11.037201 118 H 11.778033 15.452802 11.670458 119 H 11.871257 17.231617 5.008534 120 H 11.804190 17.673578 3.266850 121 H 13.210376 16.750974 3.915819 122 H 4.842234 15.927351 3.595928 123 H 6.028690 14.838838 2.799870 124 H 6.247906 16.625531 2.737902 125 H 10.949629 11.049931 1.320702 126 H 12.116981 12.361333 0.949704 127 H 11.003707 12.516922 2.346971 128 H 16.921571 14.412892 3.142388 129 H 17.327627 13.554419 4.668465 130 H 17.396664 15.345155 4.603760 131 H 14.634522 16.373789 9.439391 132 H 16.426116 16.332871 9.382274 133 H 15.576730 15.936991 10.913424 134 H 11.421506 10.382501 12.798197 135 H 12.975535 11.211709 13.144650 136 H 12.804148 10.181121 11.679872 137 H 17.623469 11.618713 9.611792 138 H 17.454444 10.195080 8.533164 139 H 18.298793 10.028131 10.113054 140 H 14.082811 4.014419 10.955177 141 H 13.783983 5.643714 11.632758 142 H 15.448548 4.960625 11.629816 143 H 15.365918 4.855720 5.112362 144 H 15.917522 4.758621 3.402479 145 H 14.369743 3.982588 3.902823 146 H 17.942832 11.571631 3.953570 147 H 16.405779 11.186240 3.105725 148 H 17.789283 10.038169 3.042179 149 H 11.851030 7.997406 2.322640 150 H 10.636188 8.754819 1.246946 151 H 11.224645 7.097242 0.900464 152 H 9.451519 2.017691 4.497777 153 H 10.926604 0.996522 4.480153 154 H 10.449115 1.907811 3.006875 155 H 13.099043 2.665572 9.416816 156 H 12.118293 1.168750 9.310625 157 H 12.166333 2.093309 10.849102 158 H 9.494479 8.448662 12.760816 159 H 9.419855 6.680403 13.070187 160 H 8.656372 7.377071 11.599732 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.324E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.163804 Norm of Displacement of Cartesian Coordinates: 0.198607 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 107 -18979.0223055 -0.0000530 0.000460 0.065612 Step 107 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.530336E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.459571E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.656120E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627804Ha -20.4453943Ha 1.47E-02 47.1m 1 Ef -18978.621120Ha -20.4387096Ha 1.14E-02 47.2m 2 Ef -18978.628938Ha -20.4465278Ha 2.50E-03 47.2m 3 Ef -18978.628240Ha -20.4458300Ha 1.23E-03 47.2m 4 Ef -18978.628130Ha -20.4457201Ha 8.34E-04 47.2m 5 Ef -18978.628091Ha -20.4456810Ha 5.66E-04 47.2m 6 Ef -18978.628089Ha -20.4456791Ha 9.13E-05 47.3m 7 Ef -18978.628110Ha -20.4456995Ha 3.85E-05 47.3m 8 Ef -18978.628114Ha -20.4457039Ha 1.91E-05 47.3m 9 Ef -18978.628115Ha -20.4457054Ha 1.07E-05 47.3m 10 Ef -18978.628116Ha -20.4457062Ha 6.43E-06 47.3m 11 Ef -18978.628117Ha -20.4457071Ha 2.61E-06 47.4m 12 Ef -18978.628118Ha -20.4457075Ha 1.17E-06 47.4m 13 Ef -18978.628118Ha -20.4457077Ha 6.93E-07 47.4m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17059Ha -4.642eV Energy of Lowest Unoccupied Molecular Orbital: -0.11484Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.722641 18.601990 17.781020 -0.000070 -0.000039 -0.000285 df S 13.171868 19.444767 21.515162 -0.000209 -0.000148 -0.000005 df Au 16.889868 21.159477 8.951813 0.000380 -0.000071 0.000542 df S 14.806922 22.495646 5.071383 0.000060 -0.000125 -0.000600 df Au 17.999483 24.275036 13.420682 0.000215 -0.000847 -0.000476 df Au 21.981702 26.963636 15.802050 -0.000121 -0.001940 0.000795 df Au 13.324087 25.586825 11.018425 0.000435 -0.001666 -0.000069 df Au 14.657583 15.426638 13.310859 0.000882 0.000668 0.000055 df Au 10.282152 17.568113 15.517578 0.001705 0.000677 -0.000071 df Au 15.924643 10.754796 10.900637 0.001479 0.001017 -0.000773 df Au 23.359535 22.504863 13.553287 -0.000419 0.000444 0.000194 df Au 26.959982 20.188816 16.590596 0.003176 -0.000090 0.000543 df Au 21.854001 26.386844 10.438770 -0.000022 0.002211 -0.000209 df Au 27.545572 20.454537 11.305584 -0.002088 0.000588 -0.000545 df Au 13.562556 20.967905 13.356769 -0.000181 0.000404 0.000244 df S 7.184340 14.841403 17.463361 -0.000354 -0.000190 0.000327 df S 31.552681 18.771421 9.827357 0.000279 -0.000056 0.000443 df Au 24.035424 16.991806 13.523492 -0.000857 0.000201 -0.001284 df Au 20.131430 21.650970 17.865473 0.000021 0.000079 -0.000555 df S 22.082554 23.354633 21.656699 -0.000284 0.000160 0.000074 df Au 22.011386 19.563235 9.065954 -0.000512 -0.000315 0.000317 df S 24.312352 20.715200 5.250665 0.000493 -0.000133 0.000250 df Au 24.227448 12.102541 15.731776 -0.001848 0.001009 0.000620 df S 21.366956 28.964696 6.733843 -0.000110 -0.000391 0.000245 df S 21.124014 30.922218 17.902543 -0.000265 0.000146 -0.000916 df Au 19.742796 13.217201 13.423762 -0.000253 0.000049 0.000600 df S 28.078385 10.797428 17.801440 0.000518 -0.000259 -0.000344 df Au 23.925835 12.727849 10.368018 0.002133 -0.001219 -0.000668 df S 26.677841 12.007485 6.831777 -0.000130 -0.000081 0.000279 df S 30.081033 19.211517 19.751046 -0.000086 -0.000066 -0.000275 df Au 15.860620 11.177885 16.239516 -0.001191 -0.001746 -0.000324 df S 13.429175 8.825696 19.286857 -0.000638 -0.000344 -0.000442 df S 12.587525 8.240106 9.060710 -0.000303 0.000649 0.000471 df S 12.940043 29.811975 9.304163 0.000476 -0.000424 0.000279 df Au 20.577094 16.301162 17.853660 -0.000049 0.000180 -0.000288 df S 20.981072 13.693293 21.617306 0.000147 -0.000135 0.000089 df Au 18.066053 15.929263 8.933686 0.000141 -0.000385 0.000263 df S 18.087849 13.477213 5.035443 0.000132 0.000369 -0.000278 df Au 13.691677 25.274923 16.325124 -0.000731 0.001913 -0.000612 df Au 11.011640 17.730906 10.192992 -0.002109 -0.000529 -0.000219 df S 8.769327 15.876733 6.699001 0.000192 -0.000213 0.000041 df S 12.791422 28.391159 19.526920 0.000281 0.000186 0.000037 df Au 10.339376 11.856153 18.343148 0.000818 0.000093 0.000741 df Au 10.717844 12.086440 7.899676 0.000142 -0.000052 -0.000329 df Au 16.965558 29.623657 18.692168 0.000426 -0.000554 0.000956 df Au 17.153288 29.386497 8.016281 -0.000046 0.000547 -0.000343 df Au 29.033288 15.034756 18.689378 -0.000824 0.000290 0.000451 df Au 29.083516 15.395662 8.353940 -0.000143 0.000092 -0.000174 df Au 19.880938 9.950493 7.074101 -0.000242 -0.000081 -0.000153 df S 21.758710 6.285899 8.775047 0.000152 -0.000099 0.000116 df Au 20.917824 6.524988 13.125306 -0.000035 0.000167 -0.000030 df Au 20.535491 9.886700 19.347263 -0.000200 -0.000044 0.000194 df S 20.205540 5.862425 17.450230 0.000148 -0.000087 -0.000052 df Au 26.421608 24.076262 7.253776 -0.000146 0.000109 0.000029 df S 28.564716 27.591598 8.941181 0.000046 -0.000084 0.000063 df Au 28.638286 26.795680 13.307615 -0.000164 0.000077 0.000028 df Au 25.665272 24.897038 19.496762 0.000128 -0.000131 0.000097 df S 29.356803 26.638406 17.682831 0.000007 0.000337 -0.000081 df Au 10.803732 22.688422 6.996685 0.000176 0.000220 -0.000114 df S 6.642834 22.869151 8.593417 -0.000344 -0.000063 -0.000096 df Au 7.206552 23.409033 12.961364 0.000154 0.000336 0.000017 df Au 10.143392 21.775071 19.222259 0.000312 0.000239 0.000268 df S 6.874074 24.148084 17.324218 -0.000241 -0.000375 0.000128 df Au 18.899973 18.868760 13.416636 -0.000038 -0.000151 0.001502 df C 5.506137 15.646499 7.883138 -0.000161 -0.000072 -0.000053 df C 13.551796 6.850112 6.024594 -0.000217 0.000154 -0.000009 df C 6.305665 16.012982 20.613453 0.000093 -0.000127 -0.000802 df C 12.555547 5.982533 17.489914 0.000249 0.000636 0.000423 df C 3.921541 22.503140 18.118737 -0.000075 -0.000173 0.000039 df C 5.324692 25.912386 7.579979 0.000237 -0.000158 -0.000127 df C 14.624593 19.593377 3.178347 0.000083 0.000037 0.000510 df C 14.973525 21.872594 23.222759 0.000206 -0.000093 0.000141 df C 10.770578 30.640032 17.800049 -0.000155 -0.000010 -0.000024 df C 22.528545 30.975307 21.085165 -0.000093 0.000338 0.000233 df C 22.917690 31.969436 7.546733 0.000078 0.000083 -0.000072 df C 11.152382 29.828023 6.321793 0.000042 -0.000055 -0.000355 df C 21.929238 22.335574 3.309797 -0.000599 -0.000259 -0.000267 df C 31.895071 27.304027 8.008050 0.000258 0.000003 -0.000209 df C 29.336458 29.995881 18.554917 -0.000268 -0.000442 0.000026 df C 23.232852 20.546075 23.343490 0.000240 -0.000147 -0.000315 df C 33.052098 19.908293 18.081883 -0.000126 -0.000065 -0.000038 df C 27.393976 9.499694 20.953749 -0.000000 0.000450 0.000012 df C 28.426054 9.126543 7.687037 0.000172 -0.000270 -0.000022 df C 32.602790 20.351455 6.913395 -0.000289 -0.000071 0.000109 df C 20.732843 14.765459 3.202380 -0.000297 -0.000260 0.000410 df C 19.770653 3.628603 7.758104 0.000096 -0.000152 0.000033 df C 23.030429 4.101881 18.431704 0.000097 -0.000059 0.000258 df C 17.937288 14.082898 23.238339 0.000091 -0.000056 -0.000137 df H 4.495543 14.268124 6.709322 0.000074 0.000007 0.000048 df H 4.656282 17.527330 7.682430 0.000020 0.000029 -0.000016 df H 5.469121 15.061496 9.868120 0.000024 0.000024 -0.000007 df H 11.850624 6.560583 4.875574 0.000064 -0.000084 0.000078 df H 14.432075 5.016255 6.419527 0.000021 0.000001 -0.000070 df H 14.897151 8.067957 5.028005 0.000082 -0.000017 0.000029 df H 7.965170 16.574392 21.713907 0.000039 0.000036 0.000123 df H 5.285846 14.488399 21.582210 -0.000136 0.000038 0.000064 df H 5.050194 17.641113 20.366944 0.000011 -0.000020 0.000080 df H 14.216960 4.741217 17.473562 0.000014 -0.000049 -0.000069 df H 12.008673 6.446870 15.547497 -0.000068 -0.000096 -0.000077 df H 10.982460 5.056092 18.474849 -0.000043 -0.000061 -0.000031 df H 3.697623 22.556925 20.179634 0.000053 0.000016 -0.000048 df H 3.950709 20.549084 17.439043 -0.000008 0.000035 -0.000103 df H 2.365181 23.536654 17.219121 -0.000012 -0.000011 0.000076 df H 3.372462 26.014218 8.271572 -0.000032 0.000048 0.000075 df H 5.344717 25.965738 5.508501 -0.000051 -0.000037 0.000066 df H 6.423878 27.484690 8.348013 -0.000029 -0.000026 0.000040 df H 14.003763 17.977239 4.310679 -0.000061 -0.000004 -0.000102 df H 16.520373 19.228189 2.425150 -0.000038 0.000038 -0.000092 df H 13.304498 19.918847 1.612714 0.000007 0.000001 -0.000118 df H 15.645472 23.351257 21.942539 -0.000070 -0.000039 0.000058 df H 16.598204 20.942147 24.114335 -0.000086 0.000026 -0.000048 df H 13.739081 22.695191 24.671142 -0.000067 0.000105 -0.000115 df H 10.754649 32.427740 18.851113 0.000023 0.000027 0.000031 df H 8.868675 29.816873 17.751951 0.000043 -0.000005 -0.000023 df H 11.456697 30.946742 15.871162 0.000030 0.000036 -0.000049 df H 21.637650 32.527658 22.132054 0.000006 -0.000069 -0.000109 df H 24.558661 31.332541 20.890701 0.000084 -0.000217 0.000018 df H 22.229844 29.184272 22.075406 0.000074 0.000001 -0.000017 df H 22.431759 32.566333 9.467457 -0.000019 0.000013 -0.000013 df H 22.300913 33.397801 6.175773 -0.000043 -0.000010 0.000047 df H 24.962064 31.659258 7.401053 0.000007 -0.000028 -0.000018 df H 9.154300 30.108231 6.793812 0.000006 -0.000027 0.000041 df H 11.394876 28.048522 5.290982 -0.000019 0.000088 0.000013 df H 11.816731 31.422669 5.175834 -0.000090 0.000020 0.000131 df H 20.696561 20.882009 2.496349 0.000013 0.000040 -0.000019 df H 22.907154 23.355016 1.792334 0.000033 0.000214 0.000115 df H 20.801078 23.656878 4.432158 0.000167 0.000179 -0.000072 df H 31.981734 27.217698 5.939233 -0.000034 0.000027 0.000006 df H 32.750435 25.614766 8.834740 -0.000021 0.000037 0.000028 df H 32.877092 28.998135 8.689287 -0.000112 0.000007 0.000036 df H 27.636537 30.936764 17.843755 0.000128 0.000016 -0.000120 df H 31.022434 30.874211 17.724974 0.000083 0.000098 0.000031 df H 29.430415 30.118989 20.622619 0.000047 -0.000014 0.000002 df H 21.583147 19.608954 24.179902 -0.000014 0.000051 0.000037 df H 24.521267 21.174280 24.840713 -0.000071 0.000015 0.000159 df H 24.198179 19.232675 22.069205 -0.000043 -0.000053 0.000005 df H 33.314053 21.964555 18.148966 0.000037 0.000001 -0.000004 df H 32.988871 19.273086 16.112713 0.000028 -0.000009 0.000021 df H 34.593756 18.960067 19.094252 0.000034 0.000017 0.000004 df H 26.602005 7.601353 20.709534 -0.000067 -0.000110 0.000029 df H 26.050384 10.681819 21.991151 -0.000016 -0.000038 -0.000044 df H 29.190960 9.379804 21.983171 0.000079 -0.000236 -0.000048 df H 29.032868 9.172821 9.664838 -0.000013 0.000034 -0.000019 df H 30.072003 8.987535 6.432924 -0.000081 0.000032 0.000004 df H 27.145275 7.526158 7.379971 -0.000048 0.000068 0.000013 df H 33.914777 21.860536 7.460841 0.000102 0.000036 -0.000065 df H 30.998186 21.149032 5.873833 0.000032 0.000005 -0.000056 df H 33.601375 18.965900 5.738124 0.000053 -0.000033 -0.000060 df H 22.388689 15.117736 4.388880 -0.000110 0.000094 -0.000091 df H 20.091142 16.545884 2.357557 0.000026 0.000004 -0.000047 df H 21.207631 13.414633 1.702771 0.000130 -0.000018 0.000027 df H 17.853240 3.818834 8.505993 -0.000008 0.000031 0.000001 df H 20.637229 1.884291 8.469391 -0.000002 0.000059 -0.000052 df H 19.735020 3.606295 5.686010 -0.000057 0.000043 -0.000005 df H 24.759500 5.047301 17.799949 -0.000006 -0.000062 -0.000125 df H 22.916151 2.212697 17.583549 -0.000088 0.000038 -0.000031 df H 22.995614 3.947992 20.499074 -0.000056 0.000039 -0.000056 df H 17.933633 15.960161 24.116764 -0.000008 -0.000011 0.000043 df H 17.788630 12.618560 24.698204 -0.000048 -0.000037 -0.000000 df H 16.349632 13.938997 21.918678 0.000035 0.000096 0.000007 df binding energy -20.8399484Ha -567.08409eV -13077.526kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.4274740Ha Electrostatic = 0.3314238Ha Exchange-correlation = 7.3444202Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3942407Ha ===================== Total DFT-D energy = -18979.0223585Ha Total Energy Binding E Time Iter Ef -18979.022358Ha -20.8399484Ha 47.5m 15 Df binding energy extrapolated to T=0K -20.8399484 Ha -567.08409 eV Evaluating last optimization step: Predicted energy change = -0.324E-04 Ha Actual energy change = -0.530E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320063 9.843749 9.409310 2 S 6.970252 10.289728 11.385333 3 Au 8.937733 11.197113 4.737095 4 S 7.835486 11.904183 2.683660 5 Au 9.524916 12.845796 7.101919 6 Au 11.632216 14.268542 8.362085 7 Au 7.050803 13.539965 5.830700 8 Au 7.756459 8.163426 7.043803 9 Au 5.441080 9.296645 8.211549 10 Au 8.426958 5.691193 5.768369 11 Au 12.361333 11.909060 7.172090 12 Au 14.266608 10.683461 8.779365 13 Au 11.564639 13.963317 5.523959 14 Au 14.576489 10.824075 5.982657 15 Au 7.176995 11.095737 7.068098 16 S 3.801789 7.853732 9.241213 17 S 16.696959 9.933408 5.200413 18 Au 12.718999 8.991677 7.156324 19 Au 10.653094 11.457200 9.454001 20 S 11.685584 12.358740 11.460232 21 Au 11.647924 10.352418 4.797496 22 S 12.865543 10.962012 2.778532 23 Au 12.820614 6.404389 8.324897 24 S 11.306906 15.327457 3.563396 25 S 11.178347 16.363333 9.473618 26 Au 10.447438 6.994242 7.103549 27 S 14.858442 5.713753 9.420116 28 Au 12.661006 6.735288 5.486519 29 S 14.117306 6.354087 3.615221 30 S 15.918197 10.166297 10.451803 31 Au 8.393079 5.915082 8.593582 32 S 7.106413 4.670357 10.206165 33 S 6.661031 4.360476 4.794721 34 S 6.847576 15.775818 4.923551 35 Au 10.888929 8.626203 9.447750 36 S 11.102705 7.246178 11.439386 37 Au 9.560143 8.429403 4.727503 38 S 9.571677 7.131834 2.664642 39 Au 7.245323 13.374913 8.638884 40 Au 5.827109 9.382791 5.393899 41 S 4.640528 8.401605 3.544959 42 S 6.768929 15.023954 10.333201 43 Au 5.471362 6.274006 9.706776 44 Au 5.671639 6.395868 4.180329 45 Au 8.977787 15.676164 9.891470 46 Au 9.077129 15.550664 4.242033 47 Au 15.363755 7.956050 9.889993 48 Au 15.390334 8.147034 4.420715 49 Au 10.520540 5.265574 3.743453 50 S 11.514213 3.326354 4.643555 51 Au 11.069236 3.452875 6.945613 52 Au 10.866914 5.231816 10.238131 53 S 10.692311 3.102262 9.234264 54 Au 13.981713 12.740609 3.838533 55 S 15.115797 14.600845 4.731469 56 Au 15.154728 14.179663 7.042086 57 Au 13.581477 13.174945 10.317242 58 S 15.534951 14.096437 9.357351 59 Au 5.717089 12.006196 3.702486 60 S 3.515237 12.101833 4.547440 61 Au 3.813543 12.387527 6.858858 62 Au 5.367652 11.522871 10.171981 63 S 3.637603 12.778616 9.167581 64 Au 10.001435 9.984918 7.099778 65 C 2.913722 8.279771 4.171577 66 C 7.171302 3.624923 3.188078 67 C 3.336814 8.473705 10.908169 68 C 6.644109 3.165820 9.255264 69 C 2.075190 11.908149 9.588022 70 C 2.817706 13.712244 4.011152 71 C 7.739001 10.368369 1.681909 72 C 7.923648 11.574478 12.288955 73 C 5.699544 16.214007 9.419380 74 C 11.921593 16.391427 11.157789 75 C 12.127519 16.917497 3.993559 76 C 5.901586 15.784310 3.345349 77 C 11.604453 11.819477 1.751469 78 C 16.878145 14.448669 4.237677 79 C 15.524185 15.873137 9.818839 80 C 12.294296 10.872515 12.352843 81 C 17.490417 10.535015 9.568520 82 C 14.496268 5.027021 11.088247 83 C 15.042420 4.829559 4.067805 84 C 17.252653 10.769526 3.658411 85 C 10.971348 7.813545 1.694627 86 C 10.462179 1.920174 4.105412 87 C 12.187178 2.170622 9.753638 88 C 9.492004 7.452349 12.297199 89 H 2.378939 7.550366 3.550420 90 H 2.463998 9.275063 4.065367 91 H 2.894134 7.970200 5.221984 92 H 6.271080 3.471711 2.580042 93 H 7.637125 2.654488 3.397067 94 H 7.883233 4.269379 2.660706 95 H 4.214986 8.770791 11.490505 96 H 2.797149 7.666931 11.420814 97 H 2.672447 9.335275 10.777723 98 H 7.523291 2.508944 9.246611 99 H 6.354716 3.411537 8.227381 100 H 5.811668 2.675569 9.776469 101 H 1.956698 11.936611 10.678602 102 H 2.090625 10.874107 9.228344 103 H 1.251600 12.455061 9.111967 104 H 1.784630 13.766131 4.377127 105 H 2.828303 13.740477 2.914973 106 H 3.399370 14.544271 4.417578 107 H 7.410472 9.513145 2.281113 108 H 8.742205 10.175119 1.283334 109 H 7.040437 10.540600 0.853411 110 H 8.279227 12.356953 11.611492 111 H 8.783391 11.082107 12.760757 112 H 7.270409 12.009778 13.055406 113 H 5.691115 17.160021 9.975579 114 H 4.693101 15.778410 9.393928 115 H 6.062623 16.376310 8.398657 116 H 11.450151 17.212895 11.711778 117 H 12.995884 16.580466 11.054883 118 H 11.763527 15.443652 11.681802 119 H 11.870375 17.233361 5.009963 120 H 11.801135 17.673355 3.268078 121 H 13.209355 16.753358 3.916468 122 H 4.844247 15.932590 3.595130 123 H 6.029909 14.842638 2.799867 124 H 6.253145 16.628160 2.738933 125 H 10.952148 11.050283 1.321011 126 H 12.121944 12.358942 0.948462 127 H 11.007456 12.518680 2.345397 128 H 16.924005 14.402986 3.142907 129 H 17.330784 13.554751 4.675143 130 H 17.397808 15.345152 4.598173 131 H 14.624625 16.371030 9.442509 132 H 16.416365 16.337929 9.379652 133 H 15.573905 15.938283 10.913020 134 H 11.421309 10.376612 12.795453 135 H 12.976096 11.204946 13.145139 136 H 12.805125 10.177493 11.678521 137 H 17.629038 11.623142 9.604019 138 H 17.456959 10.198878 8.526480 139 H 18.306227 10.033236 10.104243 140 H 14.077175 4.022463 10.959013 141 H 13.785270 5.652575 11.637216 142 H 15.447191 4.963578 11.632993 143 H 15.363532 4.854048 5.114412 144 H 15.913419 4.755999 3.404157 145 H 14.364661 3.982671 3.905313 146 H 17.946927 11.568098 3.948107 147 H 16.403534 11.191586 3.108299 148 H 17.781082 10.036322 3.036485 149 H 11.847584 7.999961 2.322495 150 H 10.631775 8.755705 1.247566 151 H 11.222595 7.098718 0.901068 152 H 9.447528 2.020840 4.501178 153 H 10.920751 0.997124 4.481809 154 H 10.443323 1.908369 3.008907 155 H 13.102163 2.670917 9.419328 156 H 12.126705 1.170909 9.304813 157 H 12.168755 2.089187 10.847643 158 H 9.490070 8.445754 12.762042 159 H 9.413337 6.677454 13.069727 160 H 8.651853 7.376199 11.598865 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.330E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.160700 Norm of Displacement of Cartesian Coordinates: 0.207106 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 108 -18979.0223585 -0.0000530 0.000528 0.068257 Step 108 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.529932E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.527673E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.682566E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627816Ha -20.4454056Ha 1.47E-02 47.6m 1 Ef -18978.621124Ha -20.4387143Ha 1.14E-02 47.6m 2 Ef -18978.628949Ha -20.4465390Ha 2.50E-03 47.6m 3 Ef -18978.628248Ha -20.4458382Ha 1.23E-03 47.6m 4 Ef -18978.628139Ha -20.4457286Ha 8.36E-04 47.6m 5 Ef -18978.628099Ha -20.4456887Ha 5.64E-04 47.7m 6 Ef -18978.628097Ha -20.4456867Ha 9.13E-05 47.7m 7 Ef -18978.628117Ha -20.4457071Ha 3.84E-05 47.7m 8 Ef -18978.628122Ha -20.4457115Ha 1.90E-05 47.7m 9 Ef -18978.628123Ha -20.4457130Ha 1.07E-05 47.7m 10 Ef -18978.628124Ha -20.4457138Ha 6.42E-06 47.8m 11 Ef -18978.628125Ha -20.4457147Ha 2.60E-06 47.8m 12 Ef -18978.628125Ha -20.4457151Ha 1.16E-06 47.8m 13 Ef -18978.628125Ha -20.4457153Ha 6.86E-07 47.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17062Ha -4.643eV Energy of Lowest Unoccupied Molecular Orbital: -0.11477Ha -3.123eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.723600 18.602189 17.782741 -0.000063 -0.000074 -0.000290 df S 13.172121 19.448935 21.516881 -0.000241 -0.000276 0.000079 df Au 16.889491 21.158689 8.951533 0.000151 -0.000038 0.000546 df S 14.811161 22.499441 5.070297 0.000098 -0.000164 -0.000645 df Au 18.002672 24.273117 13.423097 0.000400 -0.000844 -0.000636 df Au 21.979108 26.962799 15.813009 -0.000137 -0.001837 0.000909 df Au 13.330134 25.583573 11.015395 0.000451 -0.001860 0.000009 df Au 14.655750 15.426734 13.313062 0.000674 0.000722 0.000114 df Au 10.280048 17.573058 15.514620 0.001693 0.000675 -0.000208 df Au 15.921653 10.756670 10.895161 0.001353 0.000928 -0.001038 df Au 23.364429 22.506506 13.558778 -0.000398 0.000482 0.000087 df Au 26.964726 20.186013 16.592749 0.003031 -0.000125 0.000423 df Au 21.853417 26.382792 10.445637 -0.000167 0.002005 -0.000101 df Au 27.548431 20.454091 11.308441 -0.002112 0.000604 -0.000480 df Au 13.568172 20.966032 13.354148 -0.000086 0.000436 0.000063 df S 7.185339 14.848374 17.470176 0.000036 -0.000573 0.000486 df S 31.554969 18.773118 9.823622 0.000259 -0.000049 0.000364 df Au 24.037550 16.993650 13.530444 -0.000818 0.000196 -0.001207 df Au 20.132787 21.650563 17.868195 -0.000032 0.000204 -0.000589 df S 22.088011 23.347936 21.661182 -0.000267 0.000223 0.000066 df Au 22.014458 19.564473 9.069572 -0.000513 -0.000382 0.000355 df S 24.318263 20.714515 5.253909 0.000679 -0.000106 0.000312 df Au 24.226281 12.105019 15.736650 -0.001719 0.001028 0.000619 df S 21.366096 28.963892 6.742671 -0.000086 -0.000427 0.000257 df S 21.123936 30.918100 17.920455 -0.000177 0.000333 -0.000949 df Au 19.740486 13.216788 13.425010 -0.000070 0.000145 0.000475 df S 28.077796 10.808208 17.808153 0.000547 -0.000119 -0.000386 df Au 23.922512 12.731710 10.373065 0.001988 -0.001167 -0.000466 df S 26.675341 12.008280 6.836169 -0.000120 -0.000255 0.000183 df S 30.098649 19.220185 19.747017 -0.000073 -0.000034 -0.000275 df Au 15.855931 11.178429 16.240214 -0.001279 -0.001744 -0.000046 df S 13.418495 8.822557 19.277703 -0.000612 -0.000344 -0.000565 df S 12.591838 8.232443 9.055566 -0.000303 0.000675 0.000599 df S 12.938072 29.813430 9.308853 0.000445 -0.000356 0.000206 df Au 20.575888 16.295343 17.856693 0.000023 -0.000032 -0.000216 df S 20.972284 13.685854 21.619338 0.000269 -0.000211 -0.000054 df Au 18.073243 15.928758 8.934535 0.000277 -0.000500 0.000126 df S 18.087658 13.478058 5.037284 0.000135 0.000363 -0.000179 df Au 13.687958 25.272841 16.322569 -0.000850 0.001949 -0.000619 df Au 11.017499 17.730367 10.191149 -0.002055 -0.000573 -0.000203 df S 8.762408 15.869400 6.710835 0.000249 -0.000165 0.000101 df S 12.775882 28.407225 19.504378 0.000327 0.000214 0.000166 df Au 10.332891 11.861390 18.339905 0.000389 0.000635 0.000654 df Au 10.716716 12.079369 7.903001 0.000120 -0.000052 -0.000326 df Au 16.957122 29.626070 18.688008 0.000264 -0.000694 0.000980 df Au 17.152286 29.387435 8.023897 -0.000053 0.000590 -0.000340 df Au 29.043835 15.041971 18.694292 -0.000883 0.000134 0.000486 df Au 29.086685 15.394953 8.355478 0.000010 0.000128 -0.000120 df Au 19.884233 9.952363 7.073846 -0.000180 -0.000011 -0.000171 df S 21.756679 6.284569 8.773658 0.000088 -0.000204 0.000044 df Au 20.918694 6.523987 13.124965 -0.000032 0.000152 0.000079 df Au 20.527404 9.881206 19.347080 -0.000271 -0.000133 0.000169 df S 20.205891 5.858946 17.448381 -0.000076 0.000194 -0.000128 df Au 26.424147 24.075929 7.256513 -0.000143 0.000065 -0.000005 df S 28.566884 27.591044 8.942789 -0.000085 -0.000084 0.000083 df Au 28.640771 26.795560 13.309218 -0.000100 0.000047 0.000023 df Au 25.670773 24.890154 19.500543 0.000209 -0.000214 0.000128 df S 29.357348 26.641551 17.684562 -0.000024 0.000569 -0.000096 df Au 10.807599 22.685525 6.996642 0.000153 0.000190 -0.000120 df S 6.646454 22.867834 8.593376 -0.000339 -0.000030 -0.000070 df Au 7.202223 23.405193 12.962653 0.000111 0.000306 0.000073 df Au 10.143119 21.779038 19.223292 0.000321 0.000350 0.000258 df S 6.869395 24.145738 17.324781 -0.000246 -0.000442 0.000119 df Au 18.902798 18.868754 13.418592 0.000015 -0.000022 0.001514 df C 5.506495 15.636461 7.914297 -0.000100 -0.000060 -0.000017 df C 13.554695 6.850476 6.014108 -0.000074 0.000022 -0.000130 df C 6.312069 16.018649 20.622695 -0.000163 -0.000134 -0.000746 df C 12.548447 5.982365 17.473805 0.000241 0.000486 0.000470 df C 3.918723 22.498138 18.119265 -0.000132 0.000075 -0.000024 df C 5.334447 25.913198 7.578074 0.000189 -0.000238 -0.000224 df C 14.633808 19.600074 3.173717 0.000142 0.000223 0.000509 df C 14.974971 21.878124 23.222129 0.000097 0.000106 0.000061 df C 10.769156 30.645098 17.747073 -0.000080 0.000015 -0.000091 df C 22.516601 30.953374 21.108364 0.000101 0.000022 0.000091 df C 22.914379 31.970314 7.554303 0.000088 0.000084 -0.000067 df C 11.154179 29.832782 6.324517 -0.000118 0.000134 -0.000127 df C 21.936804 22.333806 3.308204 -0.000565 0.000185 -0.000353 df C 31.897354 27.298072 8.009638 0.000267 -0.000086 -0.000274 df C 29.326664 29.997852 18.555652 -0.000206 -0.000657 -0.000136 df C 23.234950 20.537068 23.347101 -0.000020 -0.000139 0.000040 df C 33.064680 19.917587 18.068315 0.000036 -0.000080 -0.000106 df C 27.391723 9.509840 20.959995 0.000021 0.000220 -0.000054 df C 28.419571 9.125812 7.691367 0.000008 -0.000190 0.000025 df C 32.600201 20.353380 6.908064 -0.000314 -0.000163 0.000115 df C 20.728185 14.768049 3.199494 -0.000482 -0.000252 0.000371 df C 19.762229 3.631888 7.759623 0.000073 0.000046 0.000010 df C 23.037299 4.105054 18.430255 0.000375 -0.000302 0.000221 df C 17.927404 14.077797 23.240039 -0.000133 -0.000010 -0.000072 df H 4.489247 14.259791 6.744050 0.000051 -0.000009 0.000048 df H 4.654384 17.517175 7.721495 0.000006 0.000024 -0.000015 df H 5.480558 15.048252 9.898551 0.000020 0.000008 -0.000017 df H 11.851986 6.564714 4.866251 0.000031 -0.000047 0.000062 df H 14.435384 5.015700 6.403231 0.000004 0.000000 -0.000043 df H 14.898011 8.072370 5.019914 0.000035 0.000005 0.000026 df H 7.974545 16.574418 21.721623 0.000067 0.000035 0.000135 df H 5.290525 14.494881 21.590582 -0.000050 0.000019 0.000062 df H 5.061802 17.650819 20.378342 0.000114 -0.000018 0.000040 df H 14.209923 4.741194 17.460177 0.000032 -0.000011 -0.000088 df H 12.008129 6.450659 15.530450 -0.000035 -0.000077 -0.000085 df H 10.971804 5.055067 18.452260 -0.000047 -0.000049 -0.000036 df H 3.694666 22.549690 20.180295 0.000086 -0.000111 -0.000020 df H 3.950437 20.543693 17.440365 0.000001 -0.000008 -0.000047 df H 2.361396 23.529154 17.218706 0.000019 -0.000048 0.000031 df H 3.379559 26.016594 8.261703 -0.000002 0.000112 0.000092 df H 5.364164 25.969079 5.506889 -0.000021 -0.000052 0.000092 df H 6.431697 27.483409 8.353418 -0.000029 0.000002 0.000072 df H 14.017883 17.980972 4.304688 -0.000058 -0.000014 -0.000102 df H 16.529824 19.239694 2.418864 -0.000039 0.000024 -0.000063 df H 13.311488 19.923019 1.609382 -0.000017 -0.000045 -0.000110 df H 15.646913 23.355640 21.940581 0.000000 -0.000087 0.000032 df H 16.600384 20.947861 24.112988 -0.000062 0.000019 -0.000004 df H 13.742164 22.699743 24.672437 -0.000033 0.000026 -0.000043 df H 10.747898 32.441840 18.782856 -0.000022 0.000025 0.000055 df H 8.866555 29.823554 17.694394 0.000036 -0.000010 -0.000016 df H 11.466725 30.934423 15.819674 0.000012 0.000006 -0.000060 df H 21.631173 32.509240 22.155465 0.000007 -0.000002 -0.000053 df H 24.549401 31.300522 20.922957 0.000064 -0.000115 0.000013 df H 22.202733 29.163232 22.095206 -0.000072 0.000081 0.000057 df H 22.428507 32.566875 9.475131 -0.000036 0.000012 -0.000024 df H 22.295077 33.397957 6.183613 -0.000056 0.000009 0.000038 df H 24.959108 31.663069 7.407371 0.000006 -0.000001 -0.000033 df H 9.155865 30.116199 6.793021 0.000021 -0.000084 0.000036 df H 11.395663 28.052472 5.294389 0.000038 0.000074 -0.000056 df H 11.824938 31.423901 5.177243 0.000031 -0.000061 0.000029 df H 20.704593 20.877885 2.497896 0.000005 0.000011 -0.000023 df H 22.916735 23.346383 1.787731 0.000044 0.000044 0.000051 df H 20.807040 23.655695 4.428127 0.000071 0.000035 -0.000004 df H 31.983740 27.198803 5.941404 -0.000039 0.000036 0.000022 df H 32.753599 25.614849 8.847701 -0.000005 0.000067 0.000079 df H 32.879142 28.997252 8.678987 -0.000088 0.000024 0.000013 df H 27.619397 30.932083 17.852652 0.000087 0.000028 -0.000059 df H 31.005972 30.883209 17.719894 0.000083 0.000084 0.000071 df H 29.428227 30.122097 20.623114 0.000045 0.000014 0.000022 df H 21.584645 19.597999 24.179262 0.000008 0.000014 -0.000094 df H 24.524633 21.163635 24.843845 0.000062 0.000014 0.000031 df H 24.202025 19.226061 22.071374 0.000022 -0.000043 -0.000005 df H 33.324797 21.974089 18.134486 0.000020 -0.000004 0.000025 df H 32.995389 19.281609 16.099701 -0.000015 0.000017 0.000028 df H 34.609451 18.971138 19.077462 0.000007 0.000058 0.000040 df H 26.593767 7.614208 20.715252 -0.000102 -0.000064 0.000020 df H 26.052471 10.695536 21.999052 0.000028 -0.000001 -0.000003 df H 29.188585 9.386300 21.989158 0.000048 -0.000140 -0.000009 df H 29.028172 9.171919 9.668618 0.000032 0.000051 -0.000035 df H 30.065012 8.984089 6.436609 -0.000048 0.000016 -0.000009 df H 27.137316 7.526509 7.384776 -0.000026 0.000061 -0.000024 df H 33.922474 21.854926 7.452318 0.000133 0.000071 -0.000082 df H 30.994821 21.162126 5.878290 0.000029 0.000040 -0.000028 df H 33.586625 18.965324 5.725718 0.000059 -0.000013 -0.000049 df H 22.386126 15.121250 4.383237 -0.000056 0.000103 -0.000084 df H 20.084471 16.548396 2.356167 0.000048 0.000020 -0.000018 df H 21.202268 13.417498 1.699283 0.000181 -0.000045 0.000031 df H 17.845920 3.825357 8.509645 -0.000009 -0.000001 0.000033 df H 20.626029 1.885908 8.470709 -0.000002 0.000017 -0.000050 df H 19.725442 3.607733 5.687596 -0.000008 0.000005 0.000009 df H 24.762765 5.062461 17.807292 -0.000022 -0.000013 -0.000068 df H 22.933685 2.219064 17.574250 -0.000132 0.000044 0.000005 df H 22.997245 3.943556 20.497023 -0.000038 0.000077 -0.000038 df H 17.926182 15.954277 24.120048 0.000029 -0.000030 0.000071 df H 17.777927 12.612588 24.698902 -0.000015 -0.000025 0.000014 df H 16.340426 13.936169 21.919422 0.000056 0.000086 -0.000008 df binding energy -20.8400000Ha -567.08549eV -13077.559kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.4664321Ha Electrostatic = 0.3707417Ha Exchange-correlation = 7.3440528Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3942847Ha ===================== Total DFT-D energy = -18979.0224100Ha Total Energy Binding E Time Iter Ef -18979.022410Ha -20.8400000Ha 47.9m 15 Df binding energy extrapolated to T=0K -20.8400000 Ha -567.08549 eV Evaluating last optimization step: Predicted energy change = -0.330E-04 Ha Actual energy change = -0.516E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320571 9.843854 9.410221 2 S 6.970386 10.291933 11.386243 3 Au 8.937534 11.196696 4.736947 4 S 7.837729 11.906191 2.683086 5 Au 9.526604 12.844780 7.103197 6 Au 11.630843 14.268099 8.367884 7 Au 7.054003 13.538244 5.829096 8 Au 7.755489 8.163476 7.044969 9 Au 5.439967 9.299262 8.209983 10 Au 8.425376 5.692184 5.765471 11 Au 12.363923 11.909930 7.174996 12 Au 14.269119 10.681978 8.780505 13 Au 11.564330 13.961172 5.527593 14 Au 14.578002 10.823839 5.984169 15 Au 7.179968 11.094746 7.066711 16 S 3.802318 7.857421 9.244819 17 S 16.698170 9.934306 5.198437 18 Au 12.720124 8.992652 7.160003 19 Au 10.653812 11.456985 9.455442 20 S 11.688472 12.355196 11.462604 21 Au 11.649550 10.353073 4.799411 22 S 12.868670 10.961649 2.780249 23 Au 12.819996 6.405700 8.327477 24 S 11.306451 15.327032 3.568068 25 S 11.178306 16.361154 9.483096 26 Au 10.446216 6.994023 7.104209 27 S 14.858130 5.719457 9.423669 28 Au 12.659248 6.737331 5.489190 29 S 14.115983 6.354508 3.617545 30 S 15.927519 10.170884 10.449672 31 Au 8.390597 5.915370 8.593951 32 S 7.100762 4.668696 10.201321 33 S 6.663314 4.356421 4.791999 34 S 6.846533 15.776588 4.926033 35 Au 10.888291 8.623124 9.449355 36 S 11.098055 7.242242 11.440461 37 Au 9.563948 8.429135 4.727952 38 S 9.571576 7.132281 2.665616 39 Au 7.243356 13.373812 8.637531 40 Au 5.830210 9.382506 5.392924 41 S 4.636867 8.397725 3.551221 42 S 6.760706 15.032456 10.321272 43 Au 5.467930 6.276777 9.705060 44 Au 5.671042 6.392127 4.182088 45 Au 8.973322 15.677441 9.889268 46 Au 9.076599 15.551161 4.246063 47 Au 15.369336 7.959868 9.892594 48 Au 15.392011 8.146658 4.421528 49 Au 10.522283 5.266563 3.743318 50 S 11.513138 3.325651 4.642820 51 Au 11.069696 3.452345 6.945432 52 Au 10.862635 5.228909 10.238034 53 S 10.692497 3.100421 9.233286 54 Au 13.983056 12.740433 3.839981 55 S 15.116944 14.600552 4.732320 56 Au 15.156043 14.179600 7.042935 57 Au 13.584388 13.171302 10.319243 58 S 15.535240 14.098102 9.358267 59 Au 5.719135 12.004663 3.702464 60 S 3.517152 12.101137 4.547419 61 Au 3.811252 12.385495 6.859540 62 Au 5.367507 11.524971 10.172528 63 S 3.635127 12.777374 9.167880 64 Au 10.002930 9.984915 7.100813 65 C 2.913912 8.274459 4.188066 66 C 7.172836 3.625116 3.182529 67 C 3.340203 8.476704 10.913060 68 C 6.640352 3.165731 9.246739 69 C 2.073699 11.905502 9.588302 70 C 2.822868 13.712674 4.010144 71 C 7.743877 10.371913 1.679459 72 C 7.924413 11.577405 12.288622 73 C 5.698792 16.216688 9.391347 74 C 11.915272 16.379820 11.170065 75 C 12.125767 16.917962 3.997565 76 C 5.902537 15.786828 3.346790 77 C 11.608457 11.818541 1.750626 78 C 16.879353 14.445518 4.238518 79 C 15.519002 15.874179 9.819228 80 C 12.295406 10.867748 12.354754 81 C 17.497075 10.539933 9.561341 82 C 14.495076 5.032391 11.091551 83 C 15.038989 4.829172 4.070096 84 C 17.251283 10.770545 3.655590 85 C 10.968883 7.814915 1.693099 86 C 10.457721 1.921912 4.106216 87 C 12.190814 2.172301 9.752871 88 C 9.486774 7.449650 12.298099 89 H 2.375607 7.545957 3.568797 90 H 2.462994 9.269690 4.086039 91 H 2.900186 7.963192 5.238088 92 H 6.271801 3.473897 2.575109 93 H 7.638876 2.654194 3.388444 94 H 7.883688 4.271714 2.656424 95 H 4.219948 8.770804 11.494588 96 H 2.799625 7.670361 11.425244 97 H 2.678590 9.340411 10.783754 98 H 7.519567 2.508932 9.239528 99 H 6.354428 3.413542 8.218360 100 H 5.806029 2.675027 9.764515 101 H 1.955133 11.932782 10.678952 102 H 2.090481 10.871254 9.229044 103 H 1.249597 12.451092 9.111747 104 H 1.788385 13.767389 4.371905 105 H 2.838593 13.742245 2.914120 106 H 3.403507 14.543594 4.420438 107 H 7.417944 9.515121 2.277943 108 H 8.747206 10.181208 1.280008 109 H 7.044136 10.542808 0.851648 110 H 8.279990 12.359272 11.610455 111 H 8.784545 11.085130 12.760044 112 H 7.272040 12.012187 13.056091 113 H 5.687543 17.167483 9.939460 114 H 4.691979 15.781945 9.363470 115 H 6.067929 16.369791 8.371411 116 H 11.446724 17.203149 11.724167 117 H 12.990983 16.563523 11.071952 118 H 11.749180 15.432518 11.692280 119 H 11.868655 17.233648 5.014024 120 H 11.798047 17.673438 3.272227 121 H 13.207791 16.755374 3.919812 122 H 4.845075 15.936806 3.594712 123 H 6.030325 14.844729 2.801670 124 H 6.257487 16.628812 2.739679 125 H 10.956399 11.048101 1.321830 126 H 12.127014 12.354374 0.946027 127 H 11.010611 12.518055 2.343264 128 H 16.925066 14.392987 3.144056 129 H 17.332458 13.554794 4.682002 130 H 17.398893 15.344685 4.592722 131 H 14.615556 16.368554 9.447217 132 H 16.407654 16.342690 9.376964 133 H 15.572747 15.939927 10.913282 134 H 11.422102 10.370814 12.795115 135 H 12.977877 11.199314 13.146796 136 H 12.807160 10.173994 11.679668 137 H 17.634723 11.628187 9.596357 138 H 17.460408 10.203388 8.519595 139 H 18.314533 10.039094 10.095358 140 H 14.072816 4.029265 10.962039 141 H 13.786374 5.659834 11.641397 142 H 15.445934 4.967016 11.636161 143 H 15.361047 4.853570 5.116412 144 H 15.909719 4.754175 3.406107 145 H 14.360449 3.982857 3.907855 146 H 17.951000 11.565129 3.943597 147 H 16.401753 11.198515 3.110657 148 H 17.773276 10.036017 3.029919 149 H 11.846228 8.001821 2.319509 150 H 10.628244 8.757034 1.246830 151 H 11.219757 7.100234 0.899222 152 H 9.443654 2.024292 4.503110 153 H 10.914824 0.997980 4.482506 154 H 10.438254 1.909130 3.009746 155 H 13.103891 2.678939 9.423213 156 H 12.135984 1.174278 9.299893 157 H 12.169618 2.086840 10.846558 158 H 9.486127 8.442640 12.763780 159 H 9.407674 6.674294 13.070096 160 H 8.646981 7.374703 11.599259 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.311E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.149750 Norm of Displacement of Cartesian Coordinates: 0.208267 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 109 -18979.0224100 -0.0000516 0.000437 0.065334 Step 109 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.515723E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.436525E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.653336E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627833Ha -20.4454233Ha 1.47E-02 48.0m 1 Ef -18978.621126Ha -20.4387157Ha 1.14E-02 48.0m 2 Ef -18978.628956Ha -20.4465461Ha 2.51E-03 48.0m 3 Ef -18978.628252Ha -20.4458425Ha 1.23E-03 48.1m 4 Ef -18978.628143Ha -20.4457332Ha 8.38E-04 48.1m 5 Ef -18978.628103Ha -20.4456930Ha 5.65E-04 48.1m 6 Ef -18978.628101Ha -20.4456909Ha 9.13E-05 48.1m 7 Ef -18978.628121Ha -20.4457114Ha 3.83E-05 48.1m 8 Ef -18978.628126Ha -20.4457156Ha 1.88E-05 48.2m 9 Ef -18978.628127Ha -20.4457171Ha 1.07E-05 48.2m 10 Ef -18978.628128Ha -20.4457179Ha 6.37E-06 48.2m 11 Ef -18978.628129Ha -20.4457189Ha 2.57E-06 48.2m 12 Ef -18978.628129Ha -20.4457194Ha 1.12E-06 48.2m 13 Ef -18978.628130Ha -20.4457195Ha 6.63E-07 48.3m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17064Ha -4.643eV Energy of Lowest Unoccupied Molecular Orbital: -0.11469Ha -3.121eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.724004 18.602111 17.784079 -0.000110 -0.000088 -0.000291 df S 13.172024 19.454221 21.517389 -0.000223 -0.000365 0.000157 df Au 16.888239 21.156973 8.950784 -0.000103 0.000005 0.000521 df S 14.813554 22.500987 5.069623 0.000114 -0.000196 -0.000574 df Au 18.005228 24.270786 13.425507 0.000578 -0.000822 -0.000775 df Au 21.976384 26.961352 15.822789 -0.000159 -0.001762 0.000993 df Au 13.335072 25.579685 11.012196 0.000453 -0.002010 0.000075 df Au 14.653753 15.425502 13.315488 0.000462 0.000751 0.000162 df Au 10.277830 17.577105 15.512185 0.001645 0.000659 -0.000280 df Au 15.919529 10.757247 10.891375 0.001278 0.000890 -0.001191 df Au 23.369132 22.507397 13.563644 -0.000339 0.000495 -0.000039 df Au 26.969585 20.182915 16.593798 0.002835 -0.000156 0.000223 df Au 21.853057 26.378349 10.451903 -0.000265 0.001858 0.000019 df Au 27.551345 20.453891 11.310739 -0.002142 0.000617 -0.000394 df Au 13.573908 20.962778 13.351507 0.000025 0.000424 -0.000088 df S 7.183987 14.858340 17.477003 0.000359 -0.000884 0.000356 df S 31.556480 18.774969 9.818068 0.000183 -0.000051 0.000196 df Au 24.040076 16.995218 13.536887 -0.000749 0.000201 -0.001104 df Au 20.134114 21.649324 17.871359 -0.000096 0.000304 -0.000599 df S 22.094035 23.339899 21.665898 -0.000202 0.000222 0.000061 df Au 22.018042 19.565634 9.072351 -0.000456 -0.000418 0.000335 df S 24.324240 20.714188 5.256881 0.000668 -0.000021 0.000256 df Au 24.225144 12.107696 15.740900 -0.001627 0.001061 0.000617 df S 21.364981 28.963616 6.751550 -0.000005 -0.000433 0.000207 df S 21.122787 30.913933 17.936862 -0.000090 0.000527 -0.000915 df Au 19.738433 13.216070 13.426052 0.000096 0.000193 0.000346 df S 28.076931 10.818000 17.814263 0.000578 0.000039 -0.000413 df Au 23.918918 12.735635 10.376945 0.001841 -0.001134 -0.000273 df S 26.672626 12.010557 6.838691 -0.000095 -0.000341 0.000036 df S 30.116797 19.227325 19.742106 -0.000009 -0.000031 -0.000240 df Au 15.852370 11.177685 16.240931 -0.001305 -0.001728 0.000173 df S 13.406191 8.818826 19.267312 -0.000440 -0.000311 -0.000567 df S 12.596343 8.222828 9.052320 -0.000317 0.000599 0.000672 df S 12.934230 29.813950 9.313229 0.000352 -0.000256 0.000128 df Au 20.575423 16.290237 17.859560 0.000120 -0.000222 -0.000126 df S 20.964052 13.679676 21.621206 0.000344 -0.000261 -0.000181 df Au 18.079342 15.928787 8.935023 0.000331 -0.000565 0.000032 df S 18.090713 13.480150 5.037886 0.000100 0.000306 -0.000027 df Au 13.682508 25.269956 16.319157 -0.001007 0.001962 -0.000582 df Au 11.023462 17.728323 10.189437 -0.001999 -0.000619 -0.000177 df S 8.756640 15.860671 6.722084 0.000281 -0.000098 0.000130 df S 12.759404 28.422570 19.479665 0.000311 0.000215 0.000197 df Au 10.324631 11.867578 18.336141 -0.000063 0.001162 0.000636 df Au 10.716494 12.070793 7.907103 0.000103 -0.000033 -0.000314 df Au 16.947893 29.628386 18.682074 0.000128 -0.000799 0.000976 df Au 17.150019 29.387762 8.030799 -0.000071 0.000614 -0.000341 df Au 29.054477 15.047951 18.698455 -0.000931 -0.000026 0.000514 df Au 29.088636 15.394906 8.356340 0.000133 0.000083 0.000007 df Au 19.888696 9.955567 7.074330 -0.000107 0.000037 -0.000132 df S 21.755147 6.284094 8.771640 0.000048 -0.000212 -0.000040 df Au 20.919096 6.521214 13.123669 -0.000035 0.000085 0.000160 df Au 20.518706 9.877922 19.345049 -0.000329 -0.000188 0.000115 df S 20.204497 5.856633 17.445850 -0.000216 0.000418 -0.000173 df Au 26.426546 24.076297 7.259607 -0.000113 0.000015 -0.000044 df S 28.568203 27.591216 8.946479 -0.000172 -0.000065 0.000072 df Au 28.643309 26.795601 13.312899 -0.000024 0.000009 0.000011 df Au 25.676479 24.882646 19.504812 0.000278 -0.000324 0.000158 df S 29.358542 26.644556 17.688455 -0.000059 0.000618 -0.000122 df Au 10.809777 22.681167 6.996619 0.000113 0.000144 -0.000070 df S 6.648100 22.865220 8.590384 -0.000234 -0.000096 -0.000021 df Au 7.197891 23.401183 12.959829 0.000057 0.000305 0.000073 df Au 10.143351 21.783918 19.221106 0.000296 0.000443 0.000202 df S 6.866654 24.145027 17.320667 -0.000217 -0.000477 0.000039 df Au 18.905430 18.868244 13.420322 0.000049 0.000088 0.001544 df C 5.507876 15.626847 7.944343 0.000001 -0.000023 0.000030 df C 13.558539 6.847020 6.007009 0.000107 -0.000122 -0.000186 df C 6.325236 16.026115 20.636456 -0.000314 -0.000099 -0.000434 df C 12.534956 5.983276 17.453795 0.000142 0.000156 0.000335 df C 3.917727 22.495768 18.116995 -0.000116 0.000273 -0.000054 df C 5.340403 25.913789 7.576627 0.000057 -0.000227 -0.000190 df C 14.638903 19.606244 3.165727 0.000132 0.000327 0.000280 df C 14.976002 21.883761 23.221167 -0.000059 0.000250 -0.000037 df C 10.767870 30.652157 17.695391 0.000023 0.000050 -0.000129 df C 22.504435 30.931268 21.129190 0.000270 -0.000282 -0.000079 df C 22.912140 31.969294 7.567675 0.000055 0.000037 -0.000030 df C 11.153066 29.833086 6.327865 -0.000237 0.000253 0.000149 df C 21.943830 22.330290 3.308177 -0.000320 0.000557 -0.000306 df C 31.898267 27.292503 8.013700 0.000160 -0.000140 -0.000226 df C 29.319090 30.001260 18.558109 -0.000035 -0.000604 -0.000232 df C 23.238227 20.528405 23.352643 -0.000245 -0.000093 0.000379 df C 33.077240 19.925133 18.053115 0.000178 -0.000058 -0.000115 df C 27.390027 9.518366 20.965637 0.000028 -0.000111 -0.000108 df C 28.414580 9.128043 7.695400 -0.000154 -0.000021 0.000067 df C 32.599461 20.357265 6.902763 -0.000193 -0.000179 0.000062 df C 20.727398 14.770778 3.193268 -0.000465 -0.000148 0.000157 df C 19.754491 3.635745 7.759868 0.000012 0.000220 -0.000012 df C 23.041890 4.111621 18.430074 0.000480 -0.000404 0.000100 df C 17.918786 14.073768 23.242367 -0.000279 0.000027 0.000024 df H 4.483134 14.252422 6.777685 0.000007 -0.000029 0.000030 df H 4.654519 17.507793 7.759028 -0.000014 0.000007 -0.000012 df H 5.492081 15.035910 9.927975 0.000006 -0.000002 -0.000008 df H 11.854722 6.564689 4.859628 -0.000020 0.000009 0.000022 df H 14.439182 5.011557 6.392253 -0.000008 0.000003 0.000010 df H 14.900111 8.072108 5.014585 -0.000036 0.000027 0.000007 df H 7.994590 16.571825 21.729471 0.000061 0.000002 0.000097 df H 5.302055 14.503249 21.603522 0.000041 0.000002 0.000027 df H 5.081799 17.664509 20.398934 0.000172 0.000007 -0.000016 df H 14.194692 4.739989 17.442070 0.000035 0.000030 -0.000072 df H 12.001367 6.458875 15.510470 0.000001 -0.000022 -0.000048 df H 10.953924 5.057259 18.426184 -0.000019 -0.000019 -0.000022 df H 3.692763 22.547712 20.178038 0.000078 -0.000224 0.000013 df H 3.951404 20.540178 17.440953 -0.000000 -0.000050 -0.000006 df H 2.359579 23.523743 17.214379 0.000034 -0.000061 -0.000017 df H 3.382989 26.015889 8.252787 0.000038 0.000133 0.000089 df H 5.379042 25.974953 5.505660 0.000009 -0.000027 0.000071 df H 6.435355 27.481638 8.360207 0.000002 0.000043 0.000056 df H 14.027466 17.983906 4.294732 -0.000037 -0.000014 -0.000056 df H 16.534938 19.250252 2.408861 -0.000022 -0.000002 -0.000005 df H 13.313844 19.930159 1.604083 -0.000030 -0.000058 -0.000056 df H 15.648279 23.360970 21.939232 0.000082 -0.000096 -0.000008 df H 16.601970 20.953084 24.111224 -0.000022 -0.000005 0.000061 df H 13.744877 22.703819 24.673793 0.000006 -0.000052 0.000037 df H 10.743245 32.456714 18.717523 -0.000062 0.000009 0.000055 df H 8.863834 29.833887 17.637803 0.000015 -0.000015 -0.000007 df H 11.476573 30.925782 15.769953 0.000003 -0.000021 -0.000034 df H 21.623571 32.488792 22.178480 0.000024 0.000079 0.000015 df H 24.539167 31.271242 20.951688 0.000012 0.000008 -0.000000 df H 22.178360 29.140618 22.110973 -0.000196 0.000122 0.000106 df H 22.426168 32.562734 9.489467 -0.000027 0.000002 -0.000021 df H 22.292537 33.398922 6.199089 -0.000043 0.000026 0.000009 df H 24.957065 31.663621 7.420224 0.000001 0.000026 -0.000037 df H 9.154550 30.119581 6.793181 0.000027 -0.000119 0.000015 df H 11.393768 28.050816 5.300450 0.000091 0.000032 -0.000100 df H 11.828410 31.420210 5.177451 0.000124 -0.000099 -0.000077 df H 20.712558 20.871001 2.502054 0.000004 -0.000022 -0.000012 df H 22.923346 23.336535 1.783529 0.000031 -0.000145 -0.000026 df H 20.811221 23.651762 4.425692 -0.000054 -0.000125 0.000070 df H 31.984497 27.181404 5.945978 -0.000035 0.000028 0.000022 df H 32.754653 25.613911 8.860965 0.000012 0.000082 0.000099 df H 32.881679 28.995313 8.671894 -0.000026 0.000044 -0.000032 df H 27.604621 30.928750 17.863005 0.000020 0.000038 0.000011 df H 30.992042 30.891667 17.715559 0.000054 0.000025 0.000087 df H 29.427847 30.126783 20.625248 0.000008 0.000037 0.000034 df H 21.587884 19.587335 24.181858 0.000025 -0.000035 -0.000184 df H 24.528829 21.154714 24.848466 0.000154 0.000004 -0.000113 df H 24.207454 19.219383 22.076308 0.000081 -0.000003 -0.000014 df H 33.335681 21.981852 18.117855 -0.000007 -0.000009 0.000036 df H 33.001427 19.288113 16.085089 -0.000043 0.000030 0.000015 df H 34.625365 18.980039 19.058266 -0.000024 0.000077 0.000059 df H 26.588305 7.624745 20.720241 -0.000117 0.000026 -0.000002 df H 26.054066 10.706574 22.006259 0.000080 0.000049 0.000053 df H 29.186880 9.393603 21.994459 -0.000000 -0.000014 0.000013 df H 29.024005 9.174741 9.672423 0.000070 0.000047 -0.000037 df H 30.060302 8.984089 6.440897 0.000001 -0.000015 -0.000028 df H 27.132564 7.528296 7.389672 0.000005 0.000021 -0.000039 df H 33.931288 21.850097 7.447431 0.000098 0.000062 -0.000061 df H 30.994079 21.178112 5.882514 0.000017 0.000048 0.000014 df H 33.573980 18.967356 5.713152 0.000030 0.000013 -0.000017 df H 22.388350 15.123039 4.373645 0.000022 0.000091 -0.000026 df H 20.081455 16.551154 2.351930 0.000038 0.000016 -0.000008 df H 21.197031 13.419750 1.692140 0.000168 -0.000063 0.000040 df H 17.839207 3.832403 8.511653 -0.000008 -0.000035 0.000053 df H 20.615514 1.888229 8.471183 0.000001 -0.000038 -0.000028 df H 19.716789 3.609809 5.687899 0.000032 -0.000029 0.000020 df H 24.763674 5.081793 17.817384 -0.000034 0.000031 0.000006 df H 22.952213 2.228240 17.567181 -0.000128 0.000010 0.000051 df H 22.995870 3.942507 20.496288 -0.000002 0.000097 0.000005 df H 17.919683 15.949810 24.123213 0.000061 -0.000041 0.000083 df H 17.769174 12.607930 24.700487 0.000010 -0.000015 0.000003 df H 16.331762 13.933553 21.921611 0.000050 0.000069 -0.000020 df binding energy -20.8400476Ha -567.08679eV -13077.588kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.5050978Ha Electrostatic = 0.4098168Ha Exchange-correlation = 7.3436392Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3943280Ha ===================== Total DFT-D energy = -18979.0224576Ha Total Energy Binding E Time Iter Ef -18979.022458Ha -20.8400476Ha 48.4m 15 Df binding energy extrapolated to T=0K -20.8400476 Ha -567.08679 eV Evaluating last optimization step: Predicted energy change = -0.311E-04 Ha Actual energy change = -0.476E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320784 9.843813 9.410929 2 S 6.970335 10.294731 11.386512 3 Au 8.936871 11.195788 4.736551 4 S 7.838995 11.907009 2.682729 5 Au 9.527956 12.843547 7.104473 6 Au 11.629402 14.267333 8.373059 7 Au 7.056616 13.536186 5.827403 8 Au 7.754432 8.162824 7.046253 9 Au 5.438793 9.301404 8.208695 10 Au 8.424252 5.692490 5.763468 11 Au 12.366412 11.910402 7.177571 12 Au 14.271690 10.680339 8.781060 13 Au 11.564140 13.958821 5.530909 14 Au 14.579544 10.823733 5.985385 15 Au 7.183003 11.093024 7.065313 16 S 3.801602 7.862695 9.248432 17 S 16.698970 9.935286 5.195498 18 Au 12.721460 8.993482 7.163412 19 Au 10.654514 11.456329 9.457116 20 S 11.691660 12.350943 11.465099 21 Au 11.651446 10.353688 4.800881 22 S 12.871833 10.961476 2.781821 23 Au 12.819394 6.407117 8.329726 24 S 11.305861 15.326885 3.572767 25 S 11.177697 16.358949 9.491779 26 Au 10.445129 6.993643 7.104761 27 S 14.857672 5.724639 9.426902 28 Au 12.657346 6.739408 5.491243 29 S 14.114546 6.355713 3.618879 30 S 15.937123 10.174662 10.447072 31 Au 8.388713 5.914976 8.594330 32 S 7.094251 4.666722 10.195822 33 S 6.665697 4.351333 4.790282 34 S 6.844500 15.776863 4.928349 35 Au 10.888045 8.620422 9.450872 36 S 11.093699 7.238973 11.441449 37 Au 9.567176 8.429151 4.728210 38 S 9.573193 7.133388 2.665934 39 Au 7.240471 13.372285 8.635726 40 Au 5.833365 9.381424 5.392018 41 S 4.633814 8.393106 3.557174 42 S 6.751986 15.040576 10.308195 43 Au 5.463560 6.280052 9.703068 44 Au 5.670924 6.387589 4.184259 45 Au 8.968439 15.678667 9.886128 46 Au 9.075399 15.551334 4.249716 47 Au 15.374967 7.963033 9.894796 48 Au 15.393043 8.146634 4.421985 49 Au 10.524645 5.268259 3.743574 50 S 11.512328 3.325399 4.641752 51 Au 11.069909 3.450878 6.944747 52 Au 10.858032 5.227171 10.236959 53 S 10.691759 3.099197 9.231946 54 Au 13.984326 12.740628 3.841619 55 S 15.117642 14.600643 4.734273 56 Au 15.157387 14.179622 7.044883 57 Au 13.587408 13.167329 10.321502 58 S 15.535872 14.099692 9.360327 59 Au 5.720288 12.002357 3.702451 60 S 3.518023 12.099754 4.545835 61 Au 3.808960 12.383373 6.858046 62 Au 5.367630 11.527553 10.171371 63 S 3.633677 12.776998 9.165702 64 Au 10.004323 9.984645 7.101729 65 C 2.914643 8.269372 4.203965 66 C 7.174870 3.623287 3.178772 67 C 3.347171 8.480655 10.920342 68 C 6.633213 3.166213 9.236151 69 C 2.073172 11.904248 9.587101 70 C 2.826020 13.712987 4.009378 71 C 7.746574 10.375178 1.675230 72 C 7.924959 11.580388 12.288112 73 C 5.698111 16.220423 9.363997 74 C 11.908834 16.368122 11.181086 75 C 12.124582 16.917422 4.004641 76 C 5.901948 15.786989 3.348562 77 C 11.612175 11.816681 1.750612 78 C 16.879836 14.442571 4.240667 79 C 15.514994 15.875983 9.820528 80 C 12.297140 10.863164 12.357686 81 C 17.503722 10.543926 9.553297 82 C 14.494178 5.036902 11.094537 83 C 15.036348 4.830352 4.072230 84 C 17.250892 10.772601 3.652785 85 C 10.968467 7.816359 1.689805 86 C 10.453627 1.923953 4.106345 87 C 12.193243 2.175776 9.752775 88 C 9.482213 7.447517 12.299331 89 H 2.372372 7.542057 3.586596 90 H 2.463065 9.264725 4.105901 91 H 2.906284 7.956661 5.253658 92 H 6.273249 3.473884 2.571604 93 H 7.640886 2.652002 3.382635 94 H 7.884799 4.271575 2.653604 95 H 4.230555 8.769432 11.498741 96 H 2.805727 7.674789 11.432091 97 H 2.689172 9.347656 10.794651 98 H 7.511508 2.508294 9.229946 99 H 6.350850 3.417889 8.207787 100 H 5.796567 2.676186 9.750717 101 H 1.954126 11.931735 10.677758 102 H 2.090993 10.869394 9.229355 103 H 1.248635 12.448229 9.109457 104 H 1.790201 13.767015 4.367187 105 H 2.846467 13.745353 2.913470 106 H 3.405443 14.542656 4.424031 107 H 7.423015 9.516673 2.272674 108 H 8.749912 10.186795 1.274714 109 H 7.045383 10.546586 0.848844 110 H 8.280713 12.362093 11.609742 111 H 8.785384 11.087894 12.759110 112 H 7.273476 12.014344 13.056809 113 H 5.685080 17.175353 9.904886 114 H 4.690539 15.787413 9.333524 115 H 6.073141 16.365219 8.345100 116 H 11.442701 17.192328 11.736346 117 H 12.985568 16.548028 11.087156 118 H 11.736283 15.420551 11.700623 119 H 11.867417 17.231457 5.021610 120 H 11.796703 17.673948 3.280417 121 H 13.206710 16.755667 3.926613 122 H 4.844379 15.938596 3.594796 123 H 6.029322 14.843852 2.804877 124 H 6.259325 16.626859 2.739789 125 H 10.960614 11.044458 1.324030 126 H 12.130512 12.349162 0.943803 127 H 11.012824 12.515973 2.341975 128 H 16.925467 14.383780 3.146476 129 H 17.333016 13.554298 4.689021 130 H 17.400235 15.343659 4.588969 131 H 14.607736 16.366790 9.452695 132 H 16.400282 16.347166 9.374670 133 H 15.572546 15.942407 10.914411 134 H 11.423816 10.365171 12.796488 135 H 12.980097 11.194593 13.149242 136 H 12.810033 10.170459 11.682279 137 H 17.640483 11.632295 9.587556 138 H 17.463603 10.206830 8.511862 139 H 18.322954 10.043804 10.085200 140 H 14.069925 4.034841 10.964679 141 H 13.787218 5.665675 11.645211 142 H 15.445032 4.970881 11.638967 143 H 15.358842 4.855064 5.118426 144 H 15.907227 4.754175 3.408376 145 H 14.357935 3.983803 3.910446 146 H 17.955664 11.562573 3.941011 147 H 16.401360 11.206974 3.112892 148 H 17.766585 10.037092 3.023270 149 H 11.847405 8.002767 2.314433 150 H 10.626648 8.758493 1.244588 151 H 11.216986 7.101426 0.895442 152 H 9.440102 2.028020 4.504173 153 H 10.909260 0.999208 4.482757 154 H 10.433676 1.910228 3.009907 155 H 13.104372 2.689169 9.428553 156 H 12.145788 1.179134 9.296152 157 H 12.168890 2.086285 10.846168 158 H 9.482688 8.440276 12.765455 159 H 9.403042 6.671829 13.070935 160 H 8.642396 7.373319 11.600417 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.276E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.123635 Norm of Displacement of Cartesian Coordinates: 0.187725 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 110 -18979.0224576 -0.0000476 0.000457 0.053422 Step 110 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.475732E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.457357E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.534224E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627886Ha -20.4454763Ha 1.47E-02 48.4m 1 Ef -18978.621117Ha -20.4387074Ha 1.14E-02 48.4m 2 Ef -18978.628950Ha -20.4465401Ha 2.51E-03 48.5m 3 Ef -18978.628244Ha -20.4458344Ha 1.23E-03 48.5m 4 Ef -18978.628136Ha -20.4457256Ha 8.40E-04 48.5m 5 Ef -18978.628096Ha -20.4456857Ha 5.68E-04 48.5m 6 Ef -18978.628094Ha -20.4456836Ha 9.12E-05 48.5m 7 Ef -18978.628114Ha -20.4457042Ha 3.82E-05 48.6m 8 Ef -18978.628118Ha -20.4457083Ha 1.87E-05 48.6m 9 Ef -18978.628120Ha -20.4457097Ha 1.07E-05 48.6m 10 Ef -18978.628121Ha -20.4457106Ha 6.14E-06 48.6m 11 Ef -18978.628122Ha -20.4457116Ha 2.51E-06 48.6m 12 Ef -18978.628122Ha -20.4457122Ha 1.07E-06 48.7m 13 Ef -18978.628122Ha -20.4457123Ha 6.38E-07 48.7m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17063Ha -4.643eV Energy of Lowest Unoccupied Molecular Orbital: -0.11466Ha -3.120eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.724245 18.601954 17.784906 -0.000172 -0.000086 -0.000277 df S 13.172181 19.459964 21.516645 -0.000152 -0.000394 0.000203 df Au 16.887006 21.154244 8.949593 -0.000313 0.000025 0.000464 df S 14.814769 22.499319 5.069087 0.000133 -0.000184 -0.000413 df Au 18.007141 24.268240 13.427546 0.000723 -0.000787 -0.000868 df Au 21.974164 26.959132 15.830170 -0.000188 -0.001725 0.001034 df Au 13.338748 25.575708 11.008864 0.000442 -0.002084 0.000118 df Au 14.651879 15.423190 13.317906 0.000279 0.000743 0.000191 df Au 10.275887 17.580052 15.510970 0.001559 0.000647 -0.000268 df Au 15.918230 10.756431 10.890066 0.001263 0.000909 -0.001204 df Au 23.373346 22.507057 13.567324 -0.000258 0.000479 -0.000163 df Au 26.974043 20.179578 16.593901 0.002634 -0.000193 -0.000016 df Au 21.853451 26.373445 10.456573 -0.000310 0.001779 0.000124 df Au 27.554228 20.453435 11.312287 -0.002159 0.000619 -0.000305 df Au 13.579140 20.958801 13.349109 0.000133 0.000379 -0.000193 df S 7.181662 14.868118 17.482535 0.000512 -0.001035 -0.000002 df S 31.557149 18.776175 9.811427 0.000076 -0.000085 0.000017 df Au 24.042753 16.996064 13.542200 -0.000658 0.000217 -0.000985 df Au 20.135552 21.647278 17.874517 -0.000151 0.000339 -0.000568 df S 22.099723 23.331704 21.670018 -0.000131 0.000180 0.000065 df Au 22.021516 19.566526 9.074000 -0.000375 -0.000412 0.000258 df S 24.328757 20.714775 5.259205 0.000497 0.000093 0.000118 df Au 24.223959 12.110048 15.744473 -0.001572 0.001100 0.000628 df S 21.363810 28.963405 6.759384 0.000098 -0.000408 0.000119 df S 21.120993 30.909849 17.949669 -0.000014 0.000675 -0.000836 df Au 19.736761 13.214985 13.426932 0.000199 0.000182 0.000234 df S 28.075680 10.825742 17.819750 0.000597 0.000170 -0.000422 df Au 23.915511 12.738999 10.379338 0.001715 -0.001118 -0.000133 df S 26.669696 12.013772 6.839154 -0.000045 -0.000328 -0.000100 df S 30.133270 19.232293 19.737164 0.000079 -0.000065 -0.000173 df Au 15.850336 11.175728 16.241414 -0.001288 -0.001703 0.000287 df S 13.395801 8.813966 19.257582 -0.000186 -0.000253 -0.000472 df S 12.599931 8.213137 9.051181 -0.000342 0.000431 0.000683 df S 12.929539 29.813483 9.316751 0.000229 -0.000143 0.000089 df Au 20.575548 16.286877 17.862129 0.000205 -0.000330 -0.000019 df S 20.957775 13.676607 21.623277 0.000351 -0.000250 -0.000259 df Au 18.083661 15.929181 8.935197 0.000316 -0.000555 -0.000021 df S 18.095600 13.482865 5.037346 0.000018 0.000229 0.000117 df Au 13.676660 25.267005 16.315160 -0.001160 0.001948 -0.000518 df Au 11.028829 17.725127 10.188218 -0.001930 -0.000656 -0.000147 df S 8.752363 15.852340 6.731209 0.000269 -0.000031 0.000145 df S 12.744130 28.435662 19.455671 0.000246 0.000190 0.000133 df Au 10.317638 11.871947 18.332621 -0.000375 0.001486 0.000679 df Au 10.716888 12.062544 7.911389 0.000118 -0.000006 -0.000314 df Au 16.939250 29.630889 18.675317 0.000064 -0.000847 0.000965 df Au 17.147066 29.387127 8.036037 -0.000090 0.000608 -0.000353 df Au 29.063473 15.052561 18.701150 -0.000951 -0.000134 0.000523 df Au 29.088419 15.395887 8.355568 0.000193 0.000013 0.000146 df Au 19.893249 9.959299 7.075363 -0.000010 0.000065 -0.000064 df S 21.753773 6.284492 8.770237 0.000015 -0.000140 -0.000105 df Au 20.919487 6.518447 13.122684 -0.000041 0.000000 0.000189 df Au 20.511893 9.877214 19.343507 -0.000367 -0.000197 0.000073 df S 20.203374 5.855850 17.444224 -0.000202 0.000496 -0.000183 df Au 26.428932 24.077322 7.262596 -0.000079 -0.000023 -0.000083 df S 28.570119 27.591497 8.951630 -0.000177 -0.000026 0.000048 df Au 28.645833 26.795207 13.318044 0.000038 -0.000032 -0.000002 df Au 25.681572 24.875691 19.509164 0.000331 -0.000443 0.000194 df S 29.359950 26.647127 17.693954 -0.000103 0.000496 -0.000157 df Au 10.810782 22.675780 6.995966 0.000064 0.000070 0.000007 df S 6.648500 22.862362 8.584938 -0.000077 -0.000212 0.000031 df Au 7.194884 23.397268 12.953763 0.000020 0.000331 0.000016 df Au 10.143888 21.788694 19.216896 0.000247 0.000500 0.000131 df S 6.865698 24.145131 17.313133 -0.000173 -0.000475 -0.000082 df Au 18.907677 18.867205 13.421651 0.000062 0.000171 0.001586 df C 5.508900 15.619734 7.967398 0.000085 0.000011 0.000067 df C 13.562357 6.842395 6.003472 0.000233 -0.000209 -0.000165 df C 6.342333 16.032877 20.651155 -0.000290 -0.000028 0.000018 df C 12.519032 5.984655 17.433074 0.000001 -0.000189 0.000079 df C 3.918334 22.495098 18.113171 -0.000042 0.000321 -0.000037 df C 5.343098 25.914668 7.575784 -0.000083 -0.000124 -0.000053 df C 14.639787 19.609023 3.157102 0.000061 0.000302 -0.000042 df C 14.976887 21.889116 23.219768 -0.000170 0.000273 -0.000099 df C 10.766243 30.660804 17.651809 0.000097 0.000074 -0.000118 df C 22.492714 30.912923 21.145649 0.000307 -0.000425 -0.000198 df C 22.911897 31.965948 7.584421 -0.000007 -0.000028 0.000013 df C 11.149205 29.830272 6.331479 -0.000245 0.000238 0.000324 df C 21.948395 22.327111 3.310496 0.000002 0.000666 -0.000148 df C 31.899541 27.288172 8.019774 0.000007 -0.000122 -0.000087 df C 29.313052 30.005677 18.561620 0.000151 -0.000327 -0.000219 df C 23.242527 20.520346 23.357199 -0.000329 -0.000026 0.000514 df C 33.087735 19.928650 18.037050 0.000227 -0.000012 -0.000064 df C 27.388672 9.526182 20.971363 0.000013 -0.000375 -0.000120 df C 28.411176 9.132037 7.697538 -0.000243 0.000149 0.000070 df C 32.599841 20.361861 6.897671 0.000000 -0.000122 -0.000027 df C 20.730375 14.773184 3.186686 -0.000250 -0.000005 -0.000116 df C 19.748298 3.639029 7.760449 -0.000046 0.000280 -0.000018 df C 23.044765 4.119611 18.431411 0.000381 -0.000345 -0.000028 df C 17.912399 14.072152 23.244317 -0.000291 0.000034 0.000102 df H 4.477562 14.248027 6.803074 -0.000033 -0.000038 0.000003 df H 4.655967 17.501440 7.787846 -0.000029 -0.000014 -0.000007 df H 5.499930 15.026696 9.950524 -0.000013 -0.000001 0.000011 df H 11.858310 6.562937 4.855461 -0.000057 0.000053 -0.000020 df H 14.442544 5.006266 6.385991 -0.000013 0.000012 0.000056 df H 14.903268 8.069595 5.012873 -0.000093 0.000039 -0.000016 df H 8.020228 16.567629 21.735562 0.000026 -0.000051 0.000019 df H 5.318193 14.510810 21.618035 0.000088 -0.000003 -0.000021 df H 5.104838 17.677466 20.423381 0.000156 0.000039 -0.000064 df H 14.175411 4.737143 17.421710 0.000023 0.000052 -0.000031 df H 11.990910 6.469279 15.490689 0.000020 0.000037 0.000012 df H 10.933563 5.061405 18.400612 0.000026 0.000012 0.000006 df H 3.692339 22.551139 20.174071 0.000038 -0.000261 0.000035 df H 3.953248 20.537794 17.441801 -0.000010 -0.000068 -0.000002 df H 2.359374 23.519773 17.207953 0.000025 -0.000045 -0.000041 df H 3.383425 26.012714 8.245602 0.000063 0.000105 0.000072 df H 5.388830 25.983015 5.504971 0.000021 0.000021 0.000018 df H 6.435483 27.480070 8.367800 0.000049 0.000072 0.000002 df H 14.031565 17.984098 4.284291 -0.000007 -0.000006 0.000007 df H 16.535390 19.255971 2.397721 0.000004 -0.000026 0.000049 df H 13.311965 19.936588 1.598855 -0.000027 -0.000036 0.000015 df H 15.648603 23.367184 21.938241 0.000130 -0.000068 -0.000039 df H 16.603638 20.958159 24.108557 0.000010 -0.000031 0.000109 df H 13.746997 22.707411 24.674469 0.000029 -0.000091 0.000082 df H 10.740923 32.470829 18.664100 -0.000077 -0.000014 0.000027 df H 8.860318 29.846929 17.589748 -0.000007 -0.000012 0.000000 df H 11.483939 30.923024 15.728349 -0.000006 -0.000027 0.000027 df H 21.614148 32.470130 22.197747 0.000058 0.000137 0.000056 df H 24.528690 31.248822 20.974680 -0.000039 0.000082 -0.000012 df H 22.159309 29.120393 22.121490 -0.000237 0.000111 0.000109 df H 22.425989 32.554296 9.507850 0.000003 -0.000012 -0.000005 df H 22.294115 33.399811 6.219435 -0.000011 0.000031 -0.000021 df H 24.956737 31.659735 7.436985 -0.000005 0.000040 -0.000030 df H 9.150865 30.120294 6.795382 0.000020 -0.000110 -0.000013 df H 11.387947 28.045462 5.307763 0.000107 -0.000015 -0.000094 df H 11.826587 31.414106 5.177482 0.000141 -0.000078 -0.000130 df H 20.717440 20.865224 2.508311 0.000007 -0.000043 0.000006 df H 22.925501 23.329724 1.782036 0.000005 -0.000251 -0.000078 df H 20.813820 23.648341 4.426401 -0.000143 -0.000216 0.000111 df H 31.986011 27.168602 5.952379 -0.000021 -0.000001 0.000003 df H 32.755414 25.612063 8.872586 0.000023 0.000071 0.000079 df H 32.885166 28.992845 8.670090 0.000029 0.000057 -0.000084 df H 27.592280 30.926451 17.872696 -0.000034 0.000033 0.000061 df H 30.980348 30.899482 17.712071 0.000011 -0.000043 0.000069 df H 29.427972 30.132529 20.628366 -0.000035 0.000038 0.000034 df H 21.592520 19.577842 24.185371 0.000029 -0.000069 -0.000189 df H 24.533012 21.146882 24.852798 0.000161 -0.000011 -0.000192 df H 24.213333 19.212618 22.080722 0.000104 0.000038 -0.000017 df H 33.346232 21.985410 18.099274 -0.000030 -0.000011 0.000027 df H 33.004684 19.289984 16.069784 -0.000044 0.000024 -0.000011 df H 34.639250 18.983735 19.037149 -0.000041 0.000064 0.000051 df H 26.586100 7.633238 20.726123 -0.000107 0.000108 -0.000026 df H 26.054020 10.715683 22.012334 0.000119 0.000089 0.000090 df H 29.185621 9.402460 21.999911 -0.000038 0.000076 0.000012 df H 29.020336 9.179334 9.674691 0.000081 0.000024 -0.000023 df H 30.057589 8.986941 6.443817 0.000039 -0.000043 -0.000041 df H 27.130257 7.531139 7.392629 0.000028 -0.000027 -0.000026 df H 33.939430 21.846193 7.445466 0.000020 0.000018 -0.000012 df H 30.995102 21.193838 5.885327 0.000001 0.000038 0.000046 df H 33.564285 18.970846 5.701559 -0.000017 0.000028 0.000020 df H 22.394165 15.122560 4.364318 0.000078 0.000061 0.000049 df H 20.082968 16.554039 2.347716 0.000001 -0.000005 -0.000020 df H 21.193426 13.421695 1.684139 0.000096 -0.000060 0.000053 df H 17.833792 3.838620 8.513316 -0.000003 -0.000052 0.000049 df H 20.607203 1.890693 8.472710 0.000004 -0.000071 0.000001 df H 19.709787 3.611441 5.688510 0.000043 -0.000043 0.000021 df H 24.763686 5.100736 17.828814 -0.000046 0.000045 0.000058 df H 22.969174 2.238569 17.562315 -0.000074 -0.000030 0.000082 df H 22.992876 3.942752 20.497027 0.000031 0.000093 0.000046 df H 17.913653 15.948640 24.124170 0.000069 -0.000034 0.000073 df H 17.763053 12.606726 24.702778 0.000016 -0.000012 -0.000028 df H 16.325168 13.931209 21.923753 0.000025 0.000056 -0.000022 df binding energy -20.8400912Ha -567.08798eV -13077.616kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.5376075Ha Electrostatic = 0.4426388Ha Exchange-correlation = 7.3433341Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3943789Ha ===================== Total DFT-D energy = -18979.0225013Ha Total Energy Binding E Time Iter Ef -18979.022501Ha -20.8400912Ha 48.8m 15 Df binding energy extrapolated to T=0K -20.8400912 Ha -567.08798 eV Evaluating last optimization step: Predicted energy change = -0.276E-04 Ha Actual energy change = -0.436E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320912 9.843730 9.411367 2 S 6.970418 10.297770 11.386118 3 Au 8.936219 11.194344 4.735921 4 S 7.839638 11.906127 2.682445 5 Au 9.528969 12.842200 7.105551 6 Au 11.628227 14.266158 8.376965 7 Au 7.058561 13.534082 5.825640 8 Au 7.753441 8.161601 7.047532 9 Au 5.437765 9.302963 8.208052 10 Au 8.423565 5.692058 5.762775 11 Au 12.368642 11.910221 7.179519 12 Au 14.274049 10.678573 8.781114 13 Au 11.564348 13.956226 5.533380 14 Au 14.581070 10.823492 5.986205 15 Au 7.185771 11.090920 7.064044 16 S 3.800372 7.867869 9.251359 17 S 16.699324 9.935924 5.191984 18 Au 12.722877 8.993930 7.166224 19 Au 10.655275 11.455246 9.458787 20 S 11.694670 12.346606 11.467280 21 Au 11.653284 10.354160 4.801754 22 S 12.874224 10.961787 2.783051 23 Au 12.818767 6.408362 8.331616 24 S 11.305242 15.326774 3.576912 25 S 11.176748 16.356788 9.498556 26 Au 10.444244 6.993069 7.105226 27 S 14.857010 5.728736 9.429806 28 Au 12.655543 6.741188 5.492509 29 S 14.112995 6.357414 3.619124 30 S 15.945840 10.177291 10.444457 31 Au 8.387637 5.913940 8.594586 32 S 7.088753 4.664150 10.190674 33 S 6.667596 4.346205 4.789679 34 S 6.842017 15.776616 4.930212 35 Au 10.888111 8.618644 9.452232 36 S 11.090377 7.237349 11.442545 37 Au 9.569461 8.429360 4.728302 38 S 9.575779 7.134825 2.665649 39 Au 7.237377 13.370723 8.633611 40 Au 5.836205 9.379733 5.391373 41 S 4.631551 8.388697 3.562003 42 S 6.743903 15.047504 10.295498 43 Au 5.459859 6.282364 9.701205 44 Au 5.671133 6.383223 4.186527 45 Au 8.963865 15.679991 9.882552 46 Au 9.073837 15.550998 4.252487 47 Au 15.379727 7.965472 9.896222 48 Au 15.392929 8.147153 4.421576 49 Au 10.527054 5.270234 3.744121 50 S 11.511601 3.325610 4.641009 51 Au 11.070116 3.449414 6.944225 52 Au 10.854426 5.226797 10.236143 53 S 10.691165 3.098783 9.231086 54 Au 13.985589 12.741170 3.843200 55 S 15.118656 14.600792 4.736999 56 Au 15.158722 14.179413 7.047606 57 Au 13.590103 13.163649 10.323805 58 S 15.536616 14.101053 9.363237 59 Au 5.720819 11.999506 3.702106 60 S 3.518234 12.098241 4.542953 61 Au 3.807368 12.381301 6.854836 62 Au 5.367914 11.530080 10.169143 63 S 3.633171 12.777053 9.161715 64 Au 10.005512 9.984095 7.102432 65 C 2.915185 8.265607 4.216165 66 C 7.176890 3.620839 3.176901 67 C 3.356218 8.484233 10.928120 68 C 6.624786 3.166943 9.225185 69 C 2.073493 11.903893 9.585077 70 C 2.827445 13.713452 4.008932 71 C 7.747042 10.376648 1.670666 72 C 7.925427 11.583221 12.287372 73 C 5.697251 16.224999 9.340935 74 C 11.902632 16.358414 11.189796 75 C 12.124454 16.915651 4.013503 76 C 5.899905 15.785500 3.350474 77 C 11.614590 11.814998 1.751839 78 C 16.880510 14.440279 4.243882 79 C 15.511799 15.878320 9.822386 80 C 12.299416 10.858900 12.360097 81 C 17.509275 10.545787 9.544796 82 C 14.493461 5.041038 11.097567 83 C 15.034547 4.832466 4.073362 84 C 17.251093 10.775033 3.650090 85 C 10.970042 7.817632 1.686322 86 C 10.450349 1.925691 4.106653 87 C 12.194764 2.180004 9.753482 88 C 9.478833 7.446662 12.300363 89 H 2.369424 7.539731 3.600032 90 H 2.463832 9.261363 4.121151 91 H 2.910437 7.951785 5.265591 92 H 6.275147 3.472957 2.569399 93 H 7.642665 2.649202 3.379321 94 H 7.886470 4.270246 2.652698 95 H 4.244122 8.767212 11.501964 96 H 2.814267 7.678790 11.439771 97 H 2.701364 9.354512 10.807588 98 H 7.501305 2.506788 9.219172 99 H 6.345316 3.423395 8.197320 100 H 5.785792 2.678380 9.737185 101 H 1.953902 11.933549 10.675659 102 H 2.091969 10.868133 9.229804 103 H 1.248527 12.446128 9.106056 104 H 1.790431 13.765335 4.363385 105 H 2.851646 13.749619 2.913105 106 H 3.405511 14.541827 4.428049 107 H 7.425184 9.516775 2.267149 108 H 8.750152 10.189821 1.268819 109 H 7.044388 10.549988 0.846078 110 H 8.280884 12.365381 11.609217 111 H 8.786267 11.090580 12.757699 112 H 7.274598 12.016244 13.057167 113 H 5.683851 17.182823 9.876617 114 H 4.688678 15.794315 9.308094 115 H 6.077039 16.363760 8.323084 116 H 11.437715 17.182453 11.746542 117 H 12.980024 16.536164 11.099323 118 H 11.726201 15.409849 11.706188 119 H 11.867322 17.226992 5.031338 120 H 11.797538 17.674419 3.291183 121 H 13.206537 16.753610 3.935483 122 H 4.842429 15.938973 3.595961 123 H 6.026242 14.841019 2.808747 124 H 6.258360 16.623629 2.739806 125 H 10.963197 11.041401 1.327341 126 H 12.131653 12.345558 0.943013 127 H 11.014199 12.514163 2.342350 128 H 16.926268 14.377005 3.149863 129 H 17.333419 13.553320 4.695170 130 H 17.402081 15.342353 4.588014 131 H 14.601206 16.365573 9.457823 132 H 16.394094 16.351302 9.372824 133 H 15.572612 15.945448 10.916061 134 H 11.426269 10.360148 12.798347 135 H 12.982311 11.190448 13.151535 136 H 12.813144 10.166879 11.684615 137 H 17.646066 11.634178 9.577723 138 H 17.465327 10.207820 8.503764 139 H 18.330302 10.045760 10.074025 140 H 14.068758 4.039336 10.967792 141 H 13.787194 5.670495 11.648426 142 H 15.444365 4.975568 11.641852 143 H 15.356901 4.857494 5.119626 144 H 15.905791 4.755685 3.409921 145 H 14.356714 3.985307 3.912011 146 H 17.959973 11.560508 3.939971 147 H 16.401902 11.215296 3.114381 148 H 17.761455 10.038939 3.017135 149 H 11.850482 8.002514 2.309497 150 H 10.627449 8.760020 1.242358 151 H 11.215078 7.102455 0.891208 152 H 9.437236 2.031310 4.505053 153 H 10.904862 1.000512 4.483565 154 H 10.429970 1.911092 3.010230 155 H 13.104378 2.699193 9.434602 156 H 12.154763 1.184600 9.293577 157 H 12.167306 2.086415 10.846560 158 H 9.479497 8.439657 12.765961 159 H 9.399803 6.671192 13.072147 160 H 8.638907 7.372078 11.601550 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.285E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.133097 Norm of Displacement of Cartesian Coordinates: 0.205787 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 111 -18979.0225013 -0.0000436 0.000380 0.058531 Step 111 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.436410E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.379663E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.585313E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627809Ha -20.4453986Ha 1.47E-02 48.9m 1 Ef -18978.621072Ha -20.4386620Ha 1.14E-02 48.9m 2 Ef -18978.628910Ha -20.4464997Ha 2.51E-03 48.9m 3 Ef -18978.628205Ha -20.4457949Ha 1.23E-03 48.9m 4 Ef -18978.628095Ha -20.4456852Ha 8.38E-04 48.9m 5 Ef -18978.628055Ha -20.4456454Ha 5.68E-04 48.9m 6 Ef -18978.628053Ha -20.4456434Ha 9.12E-05 49.0m 7 Ef -18978.628074Ha -20.4456639Ha 3.81E-05 49.0m 8 Ef -18978.628078Ha -20.4456679Ha 1.86E-05 49.0m 9 Ef -18978.628079Ha -20.4456693Ha 1.07E-05 49.0m 10 Ef -18978.628080Ha -20.4456703Ha 5.85E-06 49.0m 11 Ef -18978.628081Ha -20.4456713Ha 2.46E-06 49.1m 12 Ef -18978.628082Ha -20.4456719Ha 1.04E-06 49.1m 13 Ef -18978.628082Ha -20.4456720Ha 6.21E-07 49.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17063Ha -4.643eV Energy of Lowest Unoccupied Molecular Orbital: -0.11468Ha -3.121eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.724559 18.601628 17.785917 -0.000229 -0.000082 -0.000245 df S 13.172989 19.466983 21.515365 -0.000039 -0.000384 0.000214 df Au 16.886243 21.150436 8.948383 -0.000479 0.000010 0.000368 df S 14.815958 22.494226 5.068607 0.000187 -0.000112 -0.000201 df Au 18.009153 24.265015 13.429859 0.000857 -0.000749 -0.000935 df Au 21.972334 26.955802 15.837163 -0.000225 -0.001699 0.001048 df Au 13.342740 25.571437 11.004700 0.000420 -0.002077 0.000147 df Au 14.649640 15.419936 13.321168 0.000120 0.000703 0.000205 df Au 10.273427 17.582986 15.511160 0.001424 0.000648 -0.000189 df Au 15.916650 10.754741 10.890529 0.001295 0.000969 -0.001105 df Au 23.378144 22.505652 13.571134 -0.000156 0.000452 -0.000288 df Au 26.978900 20.175269 16.594014 0.002430 -0.000254 -0.000284 df Au 21.854849 26.367251 10.460921 -0.000333 0.001722 0.000215 df Au 27.557738 20.452289 11.313973 -0.002153 0.000615 -0.000216 df Au 13.584591 20.953982 13.347144 0.000256 0.000301 -0.000266 df S 7.180145 14.875855 17.487975 0.000482 -0.001046 -0.000476 df S 31.557868 18.777028 9.804155 -0.000051 -0.000167 -0.000118 df Au 24.045618 16.996327 13.547867 -0.000550 0.000247 -0.000843 df Au 20.137493 21.644204 17.878161 -0.000184 0.000312 -0.000494 df S 22.105553 23.322465 21.674161 -0.000087 0.000138 0.000078 df Au 22.024849 19.567109 9.075700 -0.000292 -0.000375 0.000138 df S 24.331390 20.716817 5.261851 0.000248 0.000216 -0.000048 df Au 24.221757 12.111919 15.748614 -0.001537 0.001138 0.000658 df S 21.363308 28.962763 6.767604 0.000198 -0.000370 0.000019 df S 21.119863 30.904876 17.962102 0.000026 0.000756 -0.000743 df Au 19.734670 13.213051 13.428179 0.000245 0.000117 0.000128 df S 28.073288 10.833141 17.826365 0.000601 0.000252 -0.000429 df Au 23.911349 12.742582 10.381150 0.001595 -0.001100 -0.000045 df S 26.666088 12.018455 6.838982 0.000042 -0.000243 -0.000191 df S 30.151482 19.236631 19.731257 0.000174 -0.000128 -0.000085 df Au 15.848736 11.172254 16.241567 -0.001273 -0.001670 0.000318 df S 13.387894 8.805316 19.247477 0.000089 -0.000173 -0.000349 df S 12.602668 8.203598 9.049926 -0.000375 0.000190 0.000653 df S 12.924880 29.811993 9.319130 0.000098 -0.000034 0.000099 df Au 20.575772 16.284513 17.865037 0.000269 -0.000353 0.000110 df S 20.951965 13.675937 21.626359 0.000311 -0.000169 -0.000296 df Au 18.086542 15.929558 8.935883 0.000265 -0.000486 -0.000053 df S 18.100576 13.485918 5.036530 -0.000119 0.000158 0.000218 df Au 13.670334 25.263916 16.310114 -0.001306 0.001919 -0.000466 df Au 11.034287 17.721066 10.187564 -0.001823 -0.000681 -0.000125 df S 8.747315 15.844579 6.740236 0.000207 0.000029 0.000173 df S 12.728478 28.451178 19.427100 0.000167 0.000158 0.000037 df Au 10.313486 11.872302 18.329137 -0.000482 0.001566 0.000758 df Au 10.716866 12.054894 7.915789 0.000174 0.000016 -0.000337 df Au 16.931000 29.635392 18.666737 0.000078 -0.000838 0.000967 df Au 17.144360 29.385473 8.040474 -0.000105 0.000582 -0.000371 df Au 29.072021 15.057561 18.702428 -0.000939 -0.000166 0.000515 df Au 29.086230 15.398697 8.353267 0.000199 -0.000031 0.000251 df Au 19.897615 9.963523 7.077070 0.000130 0.000091 0.000002 df S 21.751453 6.285495 8.770437 -0.000040 -0.000033 -0.000141 df Au 20.920747 6.516798 13.123406 -0.000038 -0.000076 0.000176 df Au 20.506878 9.877368 19.344686 -0.000397 -0.000166 0.000070 df S 20.204932 5.855246 17.444803 -0.000040 0.000416 -0.000170 df Au 26.431782 24.078890 7.266331 -0.000060 -0.000047 -0.000117 df S 28.574728 27.591033 8.958291 -0.000099 0.000027 0.000029 df Au 28.649103 26.793935 13.324767 0.000079 -0.000078 -0.000012 df Au 25.686687 24.867920 19.514224 0.000386 -0.000585 0.000244 df S 29.361067 26.649920 17.701338 -0.000165 0.000283 -0.000198 df Au 10.811686 22.668910 6.994933 0.000003 -0.000044 0.000085 df S 6.648785 22.860496 8.578215 0.000087 -0.000316 0.000072 df Au 7.192289 23.392835 12.946476 0.000012 0.000375 -0.000073 df Au 10.144039 21.793698 19.212574 0.000189 0.000538 0.000074 df S 6.864094 24.144333 17.304446 -0.000136 -0.000456 -0.000211 df Au 18.909837 18.865433 13.423312 0.000059 0.000246 0.001643 df C 5.508196 15.614613 7.987853 0.000117 0.000026 0.000089 df C 13.566208 6.840195 5.999688 0.000260 -0.000201 -0.000086 df C 6.362388 16.036889 20.666590 -0.000124 0.000080 0.000498 df C 12.503234 5.984702 17.409512 -0.000134 -0.000446 -0.000215 df C 3.918881 22.492886 18.109701 0.000048 0.000210 0.000012 df C 5.346074 25.917297 7.575354 -0.000183 0.000039 0.000127 df C 14.638424 19.606955 3.150018 -0.000037 0.000162 -0.000334 df C 14.978193 21.896022 23.217266 -0.000195 0.000178 -0.000109 df C 10.766015 30.672598 17.603200 0.000111 0.000076 -0.000067 df C 22.479173 30.895339 21.162748 0.000219 -0.000380 -0.000234 df C 22.913709 31.960715 7.604094 -0.000070 -0.000081 0.000045 df C 11.144324 29.826280 6.334374 -0.000135 0.000100 0.000344 df C 21.950194 22.326236 3.316011 0.000290 0.000473 0.000071 df C 31.903518 27.283646 8.028062 -0.000133 -0.000040 0.000075 df C 29.303954 30.011145 18.566363 0.000288 0.000065 -0.000107 df C 23.247906 20.510684 23.359674 -0.000260 0.000045 0.000393 df C 33.098071 19.928317 18.016053 0.000168 0.000041 0.000029 df C 27.386565 9.537457 20.979837 -0.000016 -0.000485 -0.000090 df C 28.407823 9.137311 7.698130 -0.000240 0.000261 0.000028 df C 32.600107 20.367067 6.892198 0.000183 -0.000025 -0.000130 df C 20.735336 14.776128 3.182400 0.000086 0.000133 -0.000344 df C 19.741355 3.642169 7.763266 -0.000077 0.000215 -0.000007 df C 23.049096 4.127481 18.433861 0.000125 -0.000173 -0.000111 df C 17.905998 14.072418 23.245257 -0.000180 0.000014 0.000142 df H 4.470491 14.246585 6.824712 -0.000055 -0.000030 -0.000026 df H 4.657310 17.497762 7.813835 -0.000033 -0.000026 -0.000003 df H 5.504447 15.019084 9.970292 -0.000026 0.000004 0.000020 df H 11.862810 6.563861 4.849849 -0.000064 0.000068 -0.000047 df H 14.445860 5.003025 6.378129 -0.000012 0.000021 0.000075 df H 14.907581 8.069556 5.012386 -0.000115 0.000035 -0.000035 df H 8.049097 16.560555 21.741685 -0.000023 -0.000107 -0.000073 df H 5.337245 14.515589 21.633406 0.000074 0.000003 -0.000067 df H 5.129875 17.687304 20.450632 0.000076 0.000062 -0.000085 df H 14.155110 4.731437 17.396949 0.000004 0.000048 0.000020 df H 11.979924 6.479865 15.468682 0.000015 0.000083 0.000070 df H 10.913110 5.064406 18.372046 0.000071 0.000032 0.000038 df H 3.692046 22.556910 20.170274 -0.000014 -0.000202 0.000035 df H 3.955446 20.533345 17.444911 -0.000023 -0.000059 -0.000029 df H 2.358611 23.513149 17.201348 -0.000001 -0.000013 -0.000034 df H 3.383693 26.009758 8.237787 0.000066 0.000048 0.000043 df H 5.399398 25.994318 5.504774 0.000011 0.000066 -0.000041 df H 6.435259 27.479610 8.377513 0.000098 0.000077 -0.000069 df H 14.032557 17.980334 4.276079 0.000023 0.000005 0.000060 df H 16.533060 19.255625 2.387305 0.000028 -0.000039 0.000080 df H 13.307812 19.939062 1.595380 -0.000013 0.000011 0.000073 df H 15.647350 23.375674 21.935968 0.000124 -0.000019 -0.000051 df H 16.606571 20.965842 24.103948 0.000020 -0.000048 0.000123 df H 13.749240 22.712826 24.673656 0.000029 -0.000079 0.000080 df H 10.741936 32.488064 18.605569 -0.000058 -0.000034 -0.000004 df H 8.857621 29.864657 17.536301 -0.000020 -0.000012 0.000006 df H 11.493267 30.923136 15.681907 0.000001 -0.000015 0.000070 df H 21.600947 32.451209 22.217018 0.000095 0.000155 0.000055 df H 24.516515 31.227284 20.999678 -0.000067 0.000081 -0.000019 df H 22.140024 29.099980 22.131382 -0.000199 0.000072 0.000068 df H 22.427908 32.542860 9.529517 0.000040 -0.000025 0.000016 df H 22.298855 33.400062 6.243664 0.000025 0.000023 -0.000039 df H 24.958253 31.652454 7.456941 -0.000010 0.000035 -0.000014 df H 9.146555 30.120565 6.798554 0.000001 -0.000056 -0.000032 df H 11.379596 28.039003 5.314215 0.000079 -0.000045 -0.000046 df H 11.822031 31.408049 5.177653 0.000081 -0.000013 -0.000115 df H 20.717776 20.863649 2.517340 0.000008 -0.000044 0.000022 df H 22.923872 23.327750 1.784536 -0.000027 -0.000238 -0.000095 df H 20.816215 23.648687 4.431277 -0.000166 -0.000208 0.000103 df H 31.990735 27.157280 5.960925 -0.000006 -0.000049 -0.000024 df H 32.758419 25.608956 8.884766 0.000025 0.000045 0.000036 df H 32.890979 28.989432 8.672669 0.000055 0.000059 -0.000127 df H 27.576516 30.923221 17.882366 -0.000060 0.000010 0.000078 df H 30.964941 30.909271 17.709432 -0.000031 -0.000093 0.000022 df H 29.424839 30.139505 20.632620 -0.000062 0.000015 0.000024 df H 21.598255 19.567522 24.188196 0.000020 -0.000076 -0.000116 df H 24.537244 21.136803 24.856337 0.000092 -0.000023 -0.000176 df H 24.219184 19.203742 22.082895 0.000085 0.000063 -0.000012 df H 33.359187 21.984871 18.073765 -0.000041 -0.000008 0.000004 df H 33.004945 19.286761 16.050098 -0.000016 0.000008 -0.000039 df H 34.653772 18.982368 19.008850 -0.000040 0.000028 0.000020 df H 26.584697 7.644106 20.736928 -0.000078 0.000155 -0.000041 df H 26.051956 10.728281 22.019375 0.000133 0.000106 0.000096 df H 29.183792 9.415914 22.008014 -0.000049 0.000100 -0.000008 df H 29.016057 9.184625 9.675631 0.000063 -0.000006 -0.000001 df H 30.054861 8.991901 6.445207 0.000054 -0.000056 -0.000043 df H 27.127688 7.535583 7.393737 0.000033 -0.000061 0.000011 df H 33.948444 21.841666 7.443598 -0.000068 -0.000033 0.000053 df H 30.996295 21.211327 5.888392 -0.000009 0.000020 0.000059 df H 33.553233 18.974964 5.688589 -0.000063 0.000028 0.000045 df H 22.401416 15.120511 4.358307 0.000091 0.000018 0.000108 df H 20.087722 16.558513 2.347058 -0.000049 -0.000035 -0.000043 df H 21.191095 13.425476 1.677138 -0.000008 -0.000035 0.000064 df H 17.827714 3.845172 8.517284 0.000004 -0.000045 0.000024 df H 20.598538 1.893470 8.476738 0.000004 -0.000069 0.000029 df H 19.701330 3.613118 5.691344 0.000027 -0.000037 0.000012 df H 24.765764 5.118580 17.841756 -0.000053 0.000024 0.000070 df H 22.987331 2.249652 17.556910 0.000010 -0.000051 0.000087 df H 22.991286 3.940555 20.498572 0.000044 0.000068 0.000071 df H 17.905365 15.950305 24.122105 0.000054 -0.000017 0.000045 df H 17.756577 12.608682 24.705333 0.000002 -0.000018 -0.000064 df H 16.319190 13.928443 21.924322 -0.000006 0.000053 -0.000015 df binding energy -20.8401395Ha -567.08929eV -13077.646kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.5727663Ha Electrostatic = 0.4779968Ha Exchange-correlation = 7.3431752Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3944674Ha ===================== Total DFT-D energy = -18979.0225495Ha Total Energy Binding E Time Iter Ef -18979.022550Ha -20.8401395Ha 49.2m 15 Df binding energy extrapolated to T=0K -20.8401395 Ha -567.08929 eV Evaluating last optimization step: Predicted energy change = -0.285E-04 Ha Actual energy change = -0.483E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.321078 9.843558 9.411902 2 S 6.970846 10.301484 11.385441 3 Au 8.935815 11.192329 4.735280 4 S 7.840267 11.903432 2.682191 5 Au 9.530033 12.840493 7.106775 6 Au 11.627258 14.264396 8.380666 7 Au 7.060674 13.531821 5.823436 8 Au 7.752256 8.159879 7.049258 9 Au 5.436463 9.304515 8.208152 10 Au 8.422729 5.691164 5.763020 11 Au 12.371181 11.909478 7.181535 12 Au 14.276619 10.676292 8.781174 13 Au 11.565088 13.952948 5.535681 14 Au 14.582927 10.822885 5.987097 15 Au 7.188656 11.088370 7.063004 16 S 3.799569 7.871964 9.254238 17 S 16.699705 9.936375 5.188135 18 Au 12.724393 8.994069 7.169222 19 Au 10.656303 11.453619 9.460715 20 S 11.697755 12.341717 11.469472 21 Au 11.655048 10.354468 4.802654 22 S 12.875617 10.962868 2.784452 23 Au 12.817602 6.409352 8.333808 24 S 11.304975 15.326434 3.581262 25 S 11.176150 16.354156 9.505135 26 Au 10.443138 6.992045 7.105886 27 S 14.855744 5.732651 9.433306 28 Au 12.653341 6.743084 5.493468 29 S 14.111086 6.359893 3.619033 30 S 15.955477 10.179587 10.441331 31 Au 8.386790 5.912102 8.594667 32 S 7.084569 4.659573 10.185326 33 S 6.669045 4.341157 4.789014 34 S 6.839552 15.775827 4.931471 35 Au 10.888229 8.617393 9.453770 36 S 11.087303 7.236994 11.444176 37 Au 9.570986 8.429559 4.728666 38 S 9.578412 7.136441 2.665217 39 Au 7.234029 13.369089 8.630941 40 Au 5.839093 9.377584 5.391027 41 S 4.628880 8.384590 3.566779 42 S 6.735620 15.055715 10.280378 43 Au 5.457662 6.282552 9.699362 44 Au 5.671121 6.379175 4.188855 45 Au 8.959499 15.682374 9.878012 46 Au 9.072405 15.550123 4.254836 47 Au 15.384251 7.968118 9.896898 48 Au 15.391770 8.148640 4.420358 49 Au 10.529365 5.272469 3.745024 50 S 11.510373 3.326141 4.641115 51 Au 11.070782 3.448541 6.944607 52 Au 10.851773 5.226878 10.236767 53 S 10.691989 3.098463 9.231392 54 Au 13.987097 12.742000 3.845177 55 S 15.121095 14.600546 4.740524 56 Au 15.160452 14.178740 7.051163 57 Au 13.592810 13.159537 10.326482 58 S 15.537208 14.102530 9.367145 59 Au 5.721298 11.995871 3.701559 60 S 3.518386 12.097253 4.539396 61 Au 3.805995 12.378955 6.850980 62 Au 5.367994 11.532728 10.166857 63 S 3.632322 12.776631 9.157119 64 Au 10.006655 9.983157 7.103311 65 C 2.914812 8.262897 4.226990 66 C 7.178928 3.619675 3.174898 67 C 3.366831 8.486356 10.936288 68 C 6.616426 3.166968 9.212717 69 C 2.073782 11.902722 9.583241 70 C 2.829020 13.714843 4.008705 71 C 7.746321 10.375554 1.666918 72 C 7.926118 11.586876 12.286048 73 C 5.697130 16.231240 9.315212 74 C 11.895466 16.349109 11.198844 75 C 12.125413 16.912882 4.023913 76 C 5.897322 15.783388 3.352006 77 C 11.615542 11.814535 1.754758 78 C 16.882615 14.437884 4.248267 79 C 15.506985 15.881214 9.824896 80 C 12.302262 10.853786 12.361407 81 C 17.514745 10.545611 9.533685 82 C 14.492346 5.047005 11.102052 83 C 15.032773 4.835257 4.073675 84 C 17.251234 10.777788 3.647194 85 C 10.972667 7.819190 1.684054 86 C 10.446675 1.927353 4.108144 87 C 12.197056 2.184169 9.754779 88 C 9.475446 7.446803 12.300860 89 H 2.365682 7.538968 3.611482 90 H 2.464542 9.259417 4.134903 91 H 2.912828 7.947757 5.276052 92 H 6.277529 3.473445 2.566430 93 H 7.644420 2.647487 3.375160 94 H 7.888752 4.270225 2.652440 95 H 4.259399 8.763469 11.505204 96 H 2.824348 7.681319 11.447905 97 H 2.714613 9.359718 10.822008 98 H 7.490562 2.503768 9.206069 99 H 6.339503 3.428997 8.185674 100 H 5.774969 2.679968 9.722068 101 H 1.953747 11.936603 10.673649 102 H 2.093132 10.865778 9.231449 103 H 1.248123 12.442623 9.102561 104 H 1.790573 13.763771 4.359249 105 H 2.857238 13.755601 2.913001 106 H 3.405392 14.541583 4.433189 107 H 7.425709 9.514783 2.262803 108 H 8.748919 10.189638 1.263308 109 H 7.042191 10.551297 0.844239 110 H 8.280221 12.369874 11.608014 111 H 8.787819 11.094646 12.755260 112 H 7.275785 12.019110 13.056737 113 H 5.684388 17.191943 9.845643 114 H 4.687251 15.803696 9.279811 115 H 6.081975 16.363819 8.298508 116 H 11.430729 17.172440 11.756740 117 H 12.973581 16.524767 11.112551 118 H 11.715996 15.399046 11.711423 119 H 11.868338 17.220940 5.042803 120 H 11.800046 17.674552 3.304004 121 H 13.207339 16.749757 3.946043 122 H 4.840149 15.939117 3.597640 123 H 6.021823 14.837602 2.812161 124 H 6.255949 16.620424 2.739896 125 H 10.963375 11.040567 1.332119 126 H 12.130791 12.344514 0.944336 127 H 11.015467 12.514346 2.344931 128 H 16.928768 14.371014 3.154385 129 H 17.335009 13.551676 4.701616 130 H 17.405156 15.340547 4.589379 131 H 14.592864 16.363864 9.462940 132 H 16.385941 16.356482 9.371428 133 H 15.570954 15.949139 10.918312 134 H 11.429305 10.354687 12.799842 135 H 12.984550 11.185115 13.153407 136 H 12.816240 10.162182 11.685765 137 H 17.652922 11.633893 9.564225 138 H 17.465465 10.206114 8.493346 139 H 18.337986 10.045037 10.059050 140 H 14.068016 4.045087 10.973510 141 H 13.786101 5.677162 11.652151 142 H 15.443398 4.982687 11.646140 143 H 15.354636 4.860294 5.120124 144 H 15.904347 4.758309 3.410657 145 H 14.355354 3.987659 3.912597 146 H 17.964743 11.558112 3.938983 147 H 16.402533 11.224551 3.116003 148 H 17.755606 10.041118 3.010272 149 H 11.854319 8.001430 2.306317 150 H 10.629965 8.762388 1.242010 151 H 11.213845 7.104456 0.887503 152 H 9.434020 2.034777 4.507153 153 H 10.900277 1.001981 4.485696 154 H 10.425495 1.911980 3.011730 155 H 13.105478 2.708636 9.441451 156 H 12.164372 1.190464 9.290717 157 H 12.166465 2.085252 10.847377 158 H 9.475111 8.440538 12.764868 159 H 9.396376 6.672227 13.073499 160 H 8.635743 7.370615 11.601852 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.305E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.144439 Norm of Displacement of Cartesian Coordinates: 0.227303 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 112 -18979.0225495 -0.0000483 0.000400 0.067358 Step 112 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.482531E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.400284E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.673576E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627691Ha -20.4452812Ha 1.47E-02 49.3m 1 Ef -18978.620992Ha -20.4385823Ha 1.15E-02 49.3m 2 Ef -18978.628835Ha -20.4464248Ha 2.51E-03 49.3m 3 Ef -18978.628132Ha -20.4457217Ha 1.23E-03 49.3m 4 Ef -18978.628021Ha -20.4456108Ha 8.36E-04 49.4m 5 Ef -18978.627981Ha -20.4455713Ha 5.66E-04 49.4m 6 Ef -18978.627979Ha -20.4455694Ha 9.12E-05 49.4m 7 Ef -18978.628000Ha -20.4455898Ha 3.81E-05 49.4m 8 Ef -18978.628004Ha -20.4455936Ha 1.85E-05 49.4m 9 Ef -18978.628005Ha -20.4455950Ha 1.06E-05 49.5m 10 Ef -18978.628006Ha -20.4455963Ha 5.30E-06 49.5m 11 Ef -18978.628007Ha -20.4455972Ha 2.36E-06 49.5m 12 Ef -18978.628008Ha -20.4455977Ha 9.87E-07 49.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17062Ha -4.643eV Energy of Lowest Unoccupied Molecular Orbital: -0.11469Ha -3.121eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.725364 18.601144 17.787383 -0.000261 -0.000089 -0.000186 df S 13.174885 19.475032 21.513962 0.000097 -0.000357 0.000182 df Au 16.886344 21.145792 8.947339 -0.000610 -0.000044 0.000222 df S 14.817802 22.486619 5.068469 0.000297 0.000010 0.000030 df Au 18.011573 24.261191 13.432680 0.000978 -0.000707 -0.000976 df Au 21.971187 26.951045 15.844208 -0.000270 -0.001678 0.001048 df Au 13.347644 25.566953 10.999363 0.000384 -0.001992 0.000153 df Au 14.647124 15.415774 13.325374 -0.000018 0.000629 0.000198 df Au 10.270572 17.586329 15.512874 0.001244 0.000658 -0.000058 df Au 15.914835 10.752268 10.892517 0.001372 0.001060 -0.000931 df Au 23.383858 22.502823 13.575472 -0.000040 0.000417 -0.000406 df Au 26.984356 20.169726 16.594715 0.002232 -0.000348 -0.000562 df Au 21.857828 26.359048 10.465092 -0.000344 0.001652 0.000281 df Au 27.562230 20.450061 11.316112 -0.002118 0.000604 -0.000130 df Au 13.590575 20.948555 13.345536 0.000394 0.000196 -0.000327 df S 7.180048 14.880620 17.493161 0.000285 -0.000932 -0.000920 df S 31.558761 18.776991 9.796055 -0.000183 -0.000305 -0.000163 df Au 24.048925 16.995795 13.554364 -0.000425 0.000283 -0.000671 df Au 20.140320 21.640409 17.882528 -0.000178 0.000244 -0.000365 df S 22.111524 23.313056 21.678367 -0.000087 0.000127 0.000084 df Au 22.028109 19.567392 9.077633 -0.000206 -0.000311 -0.000014 df S 24.331719 20.720992 5.264803 0.000009 0.000315 -0.000174 df Au 24.218510 12.113225 15.753817 -0.001516 0.001180 0.000706 df S 21.363359 28.961419 6.776797 0.000267 -0.000342 -0.000064 df S 21.120113 30.898523 17.974768 0.000019 0.000773 -0.000676 df Au 19.732192 13.210295 13.430032 0.000239 0.000015 0.000027 df S 28.069767 10.840407 17.834792 0.000588 0.000270 -0.000444 df Au 23.906553 12.746187 10.382939 0.001476 -0.001073 0.000000 df S 26.661095 12.023954 6.838311 0.000164 -0.000122 -0.000210 df S 30.171639 19.240817 19.724927 0.000257 -0.000205 0.000021 df Au 15.847559 11.167534 16.241789 -0.001291 -0.001640 0.000290 df S 13.382869 8.793312 19.237621 0.000310 -0.000095 -0.000258 df S 12.604668 8.194975 9.047504 -0.000417 -0.000085 0.000598 df S 12.920749 29.809666 9.320361 -0.000009 0.000045 0.000158 df Au 20.575906 16.282817 17.868504 0.000304 -0.000305 0.000258 df S 20.946360 13.677295 21.630679 0.000241 -0.000022 -0.000307 df Au 18.088360 15.929543 8.937402 0.000204 -0.000382 -0.000085 df S 18.103788 13.488394 5.036237 -0.000288 0.000115 0.000243 df Au 13.663906 25.261130 16.303912 -0.001434 0.001910 -0.000448 df Au 11.040217 17.716195 10.187582 -0.001670 -0.000698 -0.000109 df S 8.741758 15.838123 6.749015 0.000104 0.000075 0.000224 df S 12.712797 28.469837 19.393519 0.000108 0.000117 -0.000048 df Au 10.313220 11.868775 18.325359 -0.000347 0.001404 0.000833 df Au 10.716462 12.048474 7.919637 0.000259 0.000032 -0.000388 df Au 16.923624 29.641974 18.656431 0.000162 -0.000781 0.000996 df Au 17.142244 29.383027 8.044778 -0.000114 0.000554 -0.000389 df Au 29.080201 15.063340 18.702775 -0.000891 -0.000111 0.000486 df Au 29.082234 15.402932 8.348351 0.000167 -0.000011 0.000271 df Au 19.900763 9.967124 7.079237 0.000294 0.000114 0.000041 df S 21.747773 6.286687 8.773311 -0.000131 0.000061 -0.000133 df Au 20.922916 6.517023 13.126998 -0.000018 -0.000117 0.000132 df Au 20.504296 9.877300 19.349884 -0.000418 -0.000110 0.000115 df S 20.210059 5.854020 17.448681 0.000218 0.000196 -0.000148 df Au 26.435101 24.081131 7.270970 -0.000064 -0.000051 -0.000141 df S 28.582543 27.589829 8.965777 0.000034 0.000085 0.000026 df Au 28.653471 26.791905 13.332321 0.000095 -0.000122 -0.000019 df Au 25.691907 24.860065 19.519971 0.000438 -0.000711 0.000312 df S 29.361907 26.652900 17.709809 -0.000235 0.000064 -0.000234 df Au 10.812980 22.661386 6.993841 -0.000065 -0.000173 0.000137 df S 6.649718 22.860161 8.572255 0.000210 -0.000354 0.000091 df Au 7.189547 23.387884 12.940656 0.000037 0.000418 -0.000159 df Au 10.143225 21.798522 19.210062 0.000127 0.000562 0.000055 df S 6.860646 24.142118 17.297539 -0.000118 -0.000436 -0.000307 df Au 18.912150 18.862914 13.425495 0.000041 0.000314 0.001712 df C 5.506109 15.611392 8.005683 0.000087 0.000016 0.000082 df C 13.570131 6.841968 5.994058 0.000170 -0.000090 0.000020 df C 6.381207 16.037329 20.680442 0.000101 0.000194 0.000836 df C 12.490817 5.983144 17.384740 -0.000218 -0.000526 -0.000436 df C 3.918061 22.488619 18.108864 0.000109 -0.000023 0.000067 df C 5.350898 25.921509 7.575329 -0.000205 0.000218 0.000268 df C 14.636841 19.599953 3.146815 -0.000117 -0.000050 -0.000478 df C 14.980397 21.904955 23.213321 -0.000119 0.000001 -0.000064 df C 10.767623 30.686761 17.547113 0.000065 0.000040 0.000004 df C 22.463553 30.877814 21.181686 0.000020 -0.000174 -0.000184 df C 22.916121 31.954881 7.624575 -0.000105 -0.000091 0.000052 df C 11.139882 29.823308 6.335834 0.000054 -0.000104 0.000205 df C 21.949185 22.329925 3.324072 0.000447 0.000034 0.000275 df C 31.910868 27.278981 8.037413 -0.000209 0.000070 0.000196 df C 29.291193 30.016771 18.571768 0.000319 0.000440 0.000061 df C 23.254136 20.499756 23.359748 -0.000074 0.000101 0.000050 df C 33.108596 19.924043 17.990619 0.000020 0.000079 0.000124 df C 27.383005 9.553221 20.991894 -0.000053 -0.000389 -0.000027 df C 28.403414 9.142553 7.695956 -0.000150 0.000267 -0.000048 df C 32.598710 20.371957 6.885414 0.000275 0.000068 -0.000208 df C 20.740076 14.779763 3.182671 0.000422 0.000221 -0.000423 df C 19.733815 3.644560 7.769389 -0.000063 0.000049 0.000013 df C 23.056105 4.133028 18.436989 -0.000191 0.000042 -0.000119 df C 17.898889 14.074157 23.244952 0.000010 -0.000022 0.000131 df H 4.462500 14.248004 6.842434 -0.000051 -0.000006 -0.000046 df H 4.658561 17.496577 7.837563 -0.000023 -0.000024 -0.000002 df H 5.506411 15.012401 9.987094 -0.000026 0.000006 0.000017 df H 11.868201 6.569569 4.841219 -0.000039 0.000045 -0.000046 df H 14.448973 5.003110 6.366297 -0.000005 0.000023 0.000055 df H 14.913373 8.073763 5.012196 -0.000087 0.000019 -0.000039 df H 8.074883 16.552800 21.747852 -0.000065 -0.000135 -0.000130 df H 5.355849 14.516167 21.647349 0.000007 0.000014 -0.000093 df H 5.151297 17.691682 20.476299 -0.000027 0.000067 -0.000059 df H 14.137857 4.723638 17.370718 -0.000011 0.000026 0.000059 df H 11.972799 6.488656 15.445262 -0.000008 0.000089 0.000097 df H 10.895541 5.065138 18.340953 0.000098 0.000030 0.000064 df H 3.690740 22.563895 20.168915 -0.000058 -0.000058 0.000012 df H 3.957081 20.526371 17.452550 -0.000028 -0.000028 -0.000063 df H 2.356062 23.503197 17.196698 -0.000033 0.000024 -0.000001 df H 3.385082 26.007966 8.228369 0.000048 -0.000011 0.000013 df H 5.413543 26.007371 5.505185 -0.000017 0.000080 -0.000077 df H 6.435784 27.480272 8.389545 0.000126 0.000050 -0.000129 df H 14.032886 17.972695 4.272886 0.000040 0.000015 0.000080 df H 16.530074 19.249502 2.380077 0.000037 -0.000034 0.000074 df H 13.303558 19.935388 1.595299 0.000006 0.000061 0.000093 df H 15.644001 23.386900 21.931658 0.000062 0.000028 -0.000034 df H 16.611992 20.977250 24.096258 0.000005 -0.000046 0.000096 df H 13.752473 22.720113 24.671574 0.000006 -0.000021 0.000030 df H 10.745967 32.508387 18.538211 -0.000015 -0.000030 -0.000026 df H 8.856397 29.885859 17.475095 -0.000019 -0.000011 0.000006 df H 11.505143 30.924047 15.628043 0.000018 0.000003 0.000079 df H 21.583068 32.431368 22.236933 0.000120 0.000129 0.000013 df H 24.502516 31.205874 21.028816 -0.000052 0.000007 -0.000018 df H 22.119758 29.078951 22.142198 -0.000084 0.000019 0.000010 df H 22.430084 32.531017 9.551826 0.000065 -0.000030 0.000032 df H 22.303924 33.399429 6.268651 0.000044 0.000003 -0.000037 df H 24.960341 31.644326 7.477830 -0.000012 0.000013 0.000004 df H 9.143058 30.122987 6.801457 -0.000022 0.000028 -0.000034 df H 11.369945 28.034111 5.318149 0.000014 -0.000049 0.000023 df H 11.817773 31.404113 5.178044 -0.000031 0.000065 -0.000037 df H 20.713123 20.869268 2.527788 0.000000 -0.000023 0.000028 df H 22.919724 23.332599 1.791048 -0.000052 -0.000105 -0.000073 df H 20.819027 23.655374 4.439901 -0.000117 -0.000098 0.000048 df H 31.999147 27.148227 5.970456 0.000007 -0.000104 -0.000048 df H 32.764474 25.604728 8.896382 0.000019 0.000017 -0.000012 df H 32.899285 28.985218 8.679111 0.000038 0.000054 -0.000147 df H 27.556634 30.918355 17.891990 -0.000057 -0.000031 0.000060 df H 30.944999 30.920974 17.707376 -0.000056 -0.000109 -0.000040 df H 29.418434 30.146800 20.637441 -0.000053 -0.000026 0.000006 df H 21.604671 19.556858 24.189630 0.000003 -0.000051 0.000005 df H 24.541836 21.124412 24.858540 -0.000023 -0.000028 -0.000067 df H 24.224450 19.193078 22.082196 0.000033 0.000058 -0.000001 df H 33.375192 21.980085 18.041830 -0.000031 0.000001 -0.000020 df H 33.002110 19.278293 16.026686 0.000024 -0.000013 -0.000055 df H 34.669078 18.975829 18.974097 -0.000018 -0.000019 -0.000020 df H 26.583843 7.658040 20.753873 -0.000044 0.000138 -0.000039 df H 26.046354 10.745248 22.027313 0.000118 0.000092 0.000067 df H 29.180235 9.435568 22.020519 -0.000027 0.000051 -0.000032 df H 29.010691 9.188729 9.673813 0.000024 -0.000030 0.000020 df H 30.050575 8.997855 6.443292 0.000037 -0.000048 -0.000032 df H 27.123130 7.540941 7.391329 0.000018 -0.000065 0.000053 df H 33.957005 21.836384 7.438670 -0.000124 -0.000067 0.000102 df H 30.995520 21.228922 5.891128 -0.000008 0.000013 0.000052 df H 33.539295 18.978798 5.673256 -0.000080 0.000012 0.000051 df H 22.407679 15.117156 4.358072 0.000052 -0.000027 0.000119 df H 20.093941 16.565296 2.353108 -0.000086 -0.000062 -0.000061 df H 21.189442 13.432446 1.672668 -0.000101 0.000004 0.000060 df H 17.820898 3.851153 8.524238 0.000009 -0.000016 -0.000010 df H 20.589724 1.896052 8.484490 0.000001 -0.000031 0.000046 df H 19.692196 3.614016 5.697475 -0.000005 -0.000014 -0.000002 df H 24.771242 5.132808 17.855411 -0.000045 -0.000022 0.000040 df H 23.005800 2.259859 17.549512 0.000085 -0.000033 0.000061 df H 22.992820 3.932973 20.500340 0.000027 0.000025 0.000068 df H 17.893722 15.954674 24.116111 0.000020 0.000003 0.000008 df H 17.749465 12.614059 24.708671 -0.000025 -0.000027 -0.000088 df H 16.313528 13.923774 21.922823 -0.000031 0.000058 -0.000007 df binding energy -20.8401945Ha -567.09079eV -13077.681kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.6108927Ha Electrostatic = 0.5162281Ha Exchange-correlation = 7.3431445Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3945967Ha ===================== Total DFT-D energy = -18979.0226045Ha Total Energy Binding E Time Iter Ef -18979.022605Ha -20.8401945Ha 49.6m 14 Df binding energy extrapolated to T=0K -20.8401945 Ha -567.09079 eV Evaluating last optimization step: Predicted energy change = -0.305E-04 Ha Actual energy change = -0.550E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.321504 9.843301 9.412678 2 S 6.971849 10.305743 11.384698 3 Au 8.935868 11.189871 4.734728 4 S 7.841243 11.899406 2.682118 5 Au 9.531314 12.838469 7.108268 6 Au 11.626651 14.261879 8.384394 7 Au 7.063269 13.529449 5.820612 8 Au 7.750924 8.157676 7.051484 9 Au 5.434953 9.306285 8.209060 10 Au 8.421768 5.689855 5.764072 11 Au 12.374205 11.907981 7.183830 12 Au 14.279506 10.673360 8.781545 13 Au 11.566664 13.948608 5.537888 14 Au 14.585304 10.821706 5.988228 15 Au 7.191822 11.085498 7.062153 16 S 3.799518 7.874485 9.256982 17 S 16.700177 9.936356 5.183849 18 Au 12.726143 8.993787 7.172660 19 Au 10.657798 11.451611 9.463026 20 S 11.700914 12.336738 11.471698 21 Au 11.656773 10.354618 4.803677 22 S 12.875791 10.965077 2.786014 23 Au 12.815883 6.410043 8.336561 24 S 11.305003 15.325723 3.586126 25 S 11.176283 16.350794 9.511838 26 Au 10.441826 6.990587 7.106867 27 S 14.853881 5.736496 9.437765 28 Au 12.650803 6.744992 5.494414 29 S 14.108444 6.362803 3.618678 30 S 15.966144 10.181802 10.437982 31 Au 8.386167 5.909604 8.594785 32 S 7.081909 4.653220 10.180111 33 S 6.670103 4.336594 4.787733 34 S 6.837366 15.774596 4.932123 35 Au 10.888301 8.616496 9.455605 36 S 11.084337 7.237713 11.446463 37 Au 9.571948 8.429551 4.729469 38 S 9.580112 7.137751 2.665062 39 Au 7.230628 13.367614 8.627659 40 Au 5.842231 9.375006 5.391036 41 S 4.625939 8.381174 3.571425 42 S 6.727323 15.065589 10.262609 43 Au 5.457521 6.280685 9.697363 44 Au 5.670907 6.375778 4.190892 45 Au 8.955596 15.685857 9.872558 46 Au 9.071285 15.548828 4.257113 47 Au 15.388580 7.971176 9.897082 48 Au 15.389655 8.150881 4.417757 49 Au 10.531030 5.274375 3.746171 50 S 11.508426 3.326771 4.642636 51 Au 11.071930 3.448660 6.946508 52 Au 10.850406 5.226842 10.239518 53 S 10.694703 3.097814 9.233444 54 Au 13.988853 12.743185 3.847632 55 S 15.125230 14.599909 4.744485 56 Au 15.162764 14.177666 7.055161 57 Au 13.595572 13.155380 10.329524 58 S 15.537652 14.104107 9.371628 59 Au 5.721983 11.991889 3.700981 60 S 3.518879 12.097076 4.536242 61 Au 3.804545 12.376335 6.847900 62 Au 5.367563 11.535281 10.165527 63 S 3.630498 12.775459 9.153464 64 Au 10.007879 9.981824 7.104466 65 C 2.913707 8.261193 4.236425 66 C 7.181004 3.620614 3.171919 67 C 3.376789 8.486589 10.943619 68 C 6.609856 3.166144 9.199608 69 C 2.073349 11.900465 9.582798 70 C 2.831573 13.717072 4.008691 71 C 7.745483 10.371848 1.665223 72 C 7.927285 11.591603 12.283960 73 C 5.697980 16.238735 9.285532 74 C 11.887201 16.339836 11.208866 75 C 12.126689 16.909795 4.034751 76 C 5.894972 15.781815 3.352779 77 C 11.615009 11.816488 1.759023 78 C 16.886504 14.435415 4.253216 79 C 15.500232 15.884191 9.827757 80 C 12.305559 10.848004 12.361446 81 C 17.520315 10.543349 9.520226 82 C 14.490462 5.055347 11.108432 83 C 15.030439 4.838031 4.072525 84 C 17.250494 10.780375 3.643604 85 C 10.975175 7.821114 1.684197 86 C 10.442685 1.928618 4.111383 87 C 12.200765 2.187104 9.756434 88 C 9.471684 7.447723 12.300699 89 H 2.361453 7.539719 3.620860 90 H 2.465204 9.258790 4.147460 91 H 2.913867 7.944220 5.284943 92 H 6.280382 3.476466 2.561863 93 H 7.646067 2.647532 3.368899 94 H 7.891817 4.272452 2.652340 95 H 4.273044 8.759364 11.508468 96 H 2.834193 7.681625 11.455284 97 H 2.725949 9.362035 10.835591 98 H 7.481432 2.499641 9.192188 99 H 6.335732 3.433649 8.173281 100 H 5.765672 2.680356 9.705614 101 H 1.953055 11.940299 10.672930 102 H 2.093997 10.862088 9.235492 103 H 1.246774 12.437356 9.100101 104 H 1.791308 13.762823 4.354266 105 H 2.864724 13.762508 2.913218 106 H 3.405670 14.541934 4.439556 107 H 7.425883 9.510740 2.261114 108 H 8.747339 10.186398 1.259483 109 H 7.039940 10.549353 0.844196 110 H 8.278449 12.375815 11.605734 111 H 8.790688 11.100682 12.751190 112 H 7.277495 12.022966 13.055635 113 H 5.686521 17.202697 9.809999 114 H 4.686603 15.814915 9.247422 115 H 6.088260 16.364301 8.270004 116 H 11.421268 17.161941 11.767278 117 H 12.966173 16.513437 11.127970 118 H 11.705272 15.387918 11.717146 119 H 11.869489 17.214673 5.054608 120 H 11.802728 17.674217 3.317227 121 H 13.208444 16.745456 3.957097 122 H 4.838298 15.940398 3.599176 123 H 6.016716 14.835013 2.814243 124 H 6.253696 16.618341 2.740103 125 H 10.960913 11.043541 1.337648 126 H 12.128596 12.347079 0.947782 127 H 11.016955 12.517885 2.349494 128 H 16.933220 14.366223 3.159429 129 H 17.338213 13.549438 4.707763 130 H 17.409552 15.338317 4.592788 131 H 14.582343 16.361289 9.468033 132 H 16.375388 16.362675 9.370340 133 H 15.567565 15.953000 10.920864 134 H 11.432699 10.349044 12.800601 135 H 12.986980 11.178557 13.154573 136 H 12.819027 10.156539 11.685395 137 H 17.661391 11.631360 9.547325 138 H 17.463964 10.201633 8.480957 139 H 18.346086 10.041576 10.040660 140 H 14.067564 4.052460 10.982477 141 H 13.783137 5.686140 11.656352 142 H 15.441516 4.993088 11.652757 143 H 15.351797 4.862466 5.119162 144 H 15.902079 4.761460 3.409643 145 H 14.352942 3.990494 3.911323 146 H 17.969273 11.555317 3.936375 147 H 16.402123 11.233862 3.117451 148 H 17.748231 10.043148 3.002158 149 H 11.857633 7.999654 2.306192 150 H 10.633256 8.765977 1.245211 151 H 11.212970 7.108144 0.885138 152 H 9.430413 2.037942 4.510833 153 H 10.895613 1.003347 4.489799 154 H 10.420661 1.912455 3.014974 155 H 13.108377 2.716165 9.448677 156 H 12.174145 1.195866 9.286802 157 H 12.167276 2.081239 10.848313 158 H 9.468950 8.442850 12.761696 159 H 9.392612 6.675072 13.075265 160 H 8.632747 7.368144 11.601058 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.326E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.165437 Norm of Displacement of Cartesian Coordinates: 0.261095 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 113 -18979.0226045 -0.0000550 0.000502 0.079938 Step 113 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.550091E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.502236E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.799379E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627517Ha -20.4451070Ha 1.47E-02 49.7m 1 Ef -18978.620881Ha -20.4384706Ha 1.15E-02 49.7m 2 Ef -18978.628729Ha -20.4463188Ha 2.51E-03 49.7m 3 Ef -18978.628028Ha -20.4456181Ha 1.23E-03 49.7m 4 Ef -18978.627916Ha -20.4455056Ha 8.33E-04 49.8m 5 Ef -18978.627876Ha -20.4454662Ha 5.63E-04 49.8m 6 Ef -18978.627874Ha -20.4454644Ha 9.13E-05 49.8m 7 Ef -18978.627895Ha -20.4454847Ha 3.82E-05 49.8m 8 Ef -18978.627899Ha -20.4454885Ha 1.85E-05 49.8m 9 Ef -18978.627900Ha -20.4454898Ha 1.06E-05 49.9m 10 Ef -18978.627901Ha -20.4454913Ha 4.60E-06 49.9m 11 Ef -18978.627902Ha -20.4454921Ha 2.15E-06 49.9m 12 Ef -18978.627903Ha -20.4454927Ha 9.11E-07 49.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17063Ha -4.643eV Energy of Lowest Unoccupied Molecular Orbital: -0.11471Ha -3.121eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.726746 18.600673 17.789470 -0.000264 -0.000112 -0.000109 df S 13.177923 19.484532 21.512866 0.000218 -0.000334 0.000106 df Au 16.887359 21.140937 8.946940 -0.000705 -0.000120 0.000042 df S 14.820088 22.477232 5.068791 0.000451 0.000149 0.000220 df Au 18.014570 24.256779 13.436343 0.001078 -0.000670 -0.000982 df Au 21.970946 26.944715 15.851889 -0.000319 -0.001656 0.001051 df Au 13.353924 25.562744 10.992825 0.000331 -0.001823 0.000129 df Au 14.644634 15.410987 13.330515 -0.000115 0.000530 0.000166 df Au 10.267593 17.590107 15.516132 0.001031 0.000663 0.000100 df Au 15.912531 10.749376 10.895312 0.001487 0.001168 -0.000717 df Au 23.390824 22.498656 13.580817 0.000077 0.000393 -0.000503 df Au 26.990506 20.162839 16.596697 0.002052 -0.000472 -0.000815 df Au 21.862667 26.348887 10.469522 -0.000354 0.001543 0.000313 df Au 27.568100 20.446588 11.319058 -0.002040 0.000595 -0.000068 df Au 13.596857 20.943009 13.344611 0.000537 0.000067 -0.000374 df S 7.181864 14.882375 17.498686 -0.000048 -0.000687 -0.001173 df S 31.560667 18.776360 9.787948 -0.000301 -0.000470 -0.000102 df Au 24.052578 16.994434 13.561901 -0.000297 0.000310 -0.000480 df Au 20.144350 21.636087 17.887609 -0.000126 0.000165 -0.000197 df S 22.117832 23.303780 21.682717 -0.000135 0.000175 0.000060 df Au 22.031144 19.567385 9.080249 -0.000112 -0.000232 -0.000176 df S 24.329583 20.727481 5.268345 -0.000144 0.000351 -0.000206 df Au 24.213976 12.113655 15.760232 -0.001514 0.001230 0.000761 df S 21.364577 28.959303 6.787236 0.000284 -0.000349 -0.000101 df S 21.122012 30.890304 17.988273 -0.000044 0.000732 -0.000668 df Au 19.729280 13.206435 13.432536 0.000192 -0.000109 -0.000063 df S 28.064849 10.847284 17.845326 0.000560 0.000210 -0.000472 df Au 23.901325 12.749909 10.384992 0.001370 -0.001028 0.000003 df S 26.654938 12.029998 6.837808 0.000290 0.000002 -0.000158 df S 30.194471 19.244885 19.717788 0.000308 -0.000271 0.000141 df Au 15.846550 11.161636 16.242111 -0.001337 -0.001609 0.000212 df S 13.380104 8.778115 19.228236 0.000403 -0.000056 -0.000238 df S 12.606015 8.188600 9.042039 -0.000465 -0.000329 0.000530 df S 12.918069 29.806657 9.319674 -0.000069 0.000062 0.000252 df Au 20.575563 16.280976 17.872276 0.000310 -0.000204 0.000388 df S 20.939643 13.679073 21.636009 0.000175 0.000148 -0.000299 df Au 18.089315 15.928657 8.940142 0.000152 -0.000287 -0.000116 df S 18.104025 13.489517 5.037020 -0.000450 0.000110 0.000164 df Au 13.658067 25.258963 16.296832 -0.001519 0.001933 -0.000471 df Au 11.046809 17.710953 10.188315 -0.001485 -0.000708 -0.000102 df S 8.735246 15.833946 6.757674 -0.000011 0.000088 0.000288 df S 12.697064 28.492371 19.354547 0.000100 0.000070 -0.000107 df Au 10.317212 11.861962 18.321032 0.000025 0.001042 0.000873 df Au 10.715046 12.044157 7.921834 0.000341 0.000042 -0.000455 df Au 16.917211 29.650389 18.644317 0.000311 -0.000699 0.001059 df Au 17.141714 29.380239 8.049284 -0.000113 0.000546 -0.000400 df Au 29.088342 15.069663 18.702302 -0.000817 0.000019 0.000443 df Au 29.077368 15.408370 8.341312 0.000113 0.000072 0.000188 df Au 19.902369 9.969614 7.082070 0.000458 0.000134 0.000044 df S 21.742721 6.287634 8.779219 -0.000257 0.000107 -0.000077 df Au 20.926086 6.518686 13.133874 0.000030 -0.000114 0.000073 df Au 20.503027 9.875630 19.358777 -0.000449 -0.000034 0.000194 df S 20.218750 5.850811 17.456052 0.000481 -0.000101 -0.000132 df Au 26.438440 24.083925 7.277225 -0.000093 -0.000028 -0.000140 df S 28.593297 27.587912 8.973653 0.000174 0.000132 0.000039 df Au 28.659014 26.790108 13.340355 0.000090 -0.000157 -0.000023 df Au 25.697490 24.852116 19.526116 0.000494 -0.000811 0.000384 df S 29.362292 26.656904 17.718941 -0.000307 -0.000069 -0.000249 df Au 10.814681 22.653643 6.993588 -0.000131 -0.000297 0.000144 df S 6.651416 22.862042 8.569110 0.000255 -0.000290 0.000079 df Au 7.185389 23.383014 12.938807 0.000079 0.000443 -0.000200 df Au 10.141575 21.803602 19.210238 0.000086 0.000586 0.000079 df S 6.854109 24.138368 17.295152 -0.000121 -0.000434 -0.000329 df Au 18.914634 18.859630 13.428397 0.000006 0.000368 0.001791 df C 5.503141 15.610263 8.023359 0.000007 -0.000009 0.000041 df C 13.574227 6.848796 5.984537 -0.000004 0.000092 0.000117 df C 6.396161 16.034016 20.691796 0.000256 0.000267 0.000884 df C 12.483581 5.979601 17.359558 -0.000220 -0.000406 -0.000493 df C 3.915169 22.480717 18.111903 0.000102 -0.000273 0.000089 df C 5.359151 25.927752 7.576086 -0.000144 0.000347 0.000306 df C 14.636279 19.588224 3.149121 -0.000141 -0.000265 -0.000413 df C 14.983914 21.916803 23.207673 0.000027 -0.000190 0.000013 df C 10.771390 30.702610 17.481034 -0.000029 -0.000022 0.000072 df C 22.445150 30.858550 21.203599 -0.000201 0.000108 -0.000072 df C 22.918340 31.949998 7.643338 -0.000091 -0.000051 0.000033 df C 11.138600 29.822049 6.333978 0.000243 -0.000278 -0.000026 df C 21.945844 22.339442 3.333685 0.000423 -0.000479 0.000383 df C 31.921438 27.273238 8.047215 -0.000200 0.000159 0.000217 df C 29.273610 30.022432 18.577871 0.000214 0.000661 0.000213 df C 23.260918 20.487798 23.358274 0.000146 0.000127 -0.000374 df C 33.119952 19.916312 17.960207 -0.000159 0.000082 0.000183 df C 27.377169 9.573631 21.007821 -0.000078 -0.000127 0.000037 df C 28.398095 9.147551 7.691923 -0.000007 0.000161 -0.000121 df C 32.595008 20.376149 6.877390 0.000233 0.000120 -0.000218 df C 20.742326 14.784161 3.188170 0.000618 0.000230 -0.000300 df C 19.724918 3.646693 7.778866 -0.000009 -0.000149 0.000027 df C 23.067143 4.135225 18.440295 -0.000439 0.000235 -0.000052 df C 17.889516 14.076198 23.243235 0.000206 -0.000051 0.000075 df H 4.453521 14.252161 6.859582 -0.000021 0.000025 -0.000044 df H 4.659489 17.497814 7.862347 -0.000001 -0.000007 -0.000002 df H 5.508021 15.006648 10.003352 -0.000006 -0.000003 0.000004 df H 11.874334 6.581497 4.827786 0.000008 -0.000009 -0.000019 df H 14.451815 5.007581 6.348619 0.000004 0.000014 -0.000001 df H 14.920628 8.083368 5.010276 -0.000018 -0.000004 -0.000027 df H 8.093881 16.545511 21.754692 -0.000070 -0.000110 -0.000111 df H 5.371756 14.512056 21.658821 -0.000081 0.000019 -0.000089 df H 5.166303 17.689904 20.497623 -0.000099 0.000046 0.000003 df H 14.126189 4.714308 17.344700 -0.000013 -0.000000 0.000068 df H 11.972455 6.494633 15.420715 -0.000037 0.000056 0.000078 df H 10.882357 5.062504 18.306952 0.000093 0.000006 0.000072 df H 3.687403 22.567939 20.171298 -0.000075 0.000117 -0.000027 df H 3.958695 20.515663 17.464868 -0.000016 0.000006 -0.000072 df H 2.350798 23.487888 17.195330 -0.000052 0.000045 0.000041 df H 3.389032 26.009422 8.216972 0.000015 -0.000046 -0.000010 df H 5.434038 26.021881 5.506702 -0.000049 0.000049 -0.000070 df H 6.438590 27.482436 8.404531 0.000122 0.000000 -0.000150 df H 14.034374 17.961492 4.276828 0.000035 0.000021 0.000059 df H 16.527890 19.238227 2.378073 0.000026 -0.000010 0.000033 df H 13.300470 19.923734 1.599698 0.000019 0.000092 0.000066 df H 15.639474 23.401055 21.924580 -0.000040 0.000053 0.000004 df H 16.620274 20.993193 24.085305 -0.000020 -0.000023 0.000033 df H 13.757546 22.730253 24.668265 -0.000031 0.000059 -0.000042 df H 10.752466 32.531736 18.458273 0.000036 0.000005 -0.000036 df H 8.857149 29.909429 17.403752 -0.000004 -0.000009 0.000001 df H 11.520052 30.923741 15.564206 0.000039 0.000013 0.000052 df H 21.559599 32.408954 22.258429 0.000112 0.000065 -0.000049 df H 24.486021 31.182703 21.064343 -0.000002 -0.000106 -0.000010 df H 22.096040 29.055862 22.155089 0.000061 -0.000025 -0.000040 df H 22.431287 32.521746 9.571698 0.000063 -0.000023 0.000033 df H 22.307367 33.397949 6.290694 0.000036 -0.000018 -0.000015 df H 24.962424 31.638305 7.497135 -0.000011 -0.000014 0.000015 df H 9.142663 30.127327 6.800531 -0.000037 0.000110 -0.000017 df H 11.363297 28.031786 5.317340 -0.000063 -0.000031 0.000078 df H 11.818050 31.402567 5.177033 -0.000143 0.000118 0.000068 df H 20.704311 20.883206 2.538302 -0.000018 0.000018 0.000021 df H 22.914831 23.344398 1.800790 -0.000059 0.000093 -0.000020 df H 20.822242 23.669150 4.451270 -0.000017 0.000068 -0.000036 df H 32.010946 27.140361 5.980409 0.000011 -0.000145 -0.000055 df H 32.773190 25.598715 8.907599 0.000013 -0.000001 -0.000039 df H 32.910213 28.979277 8.688527 -0.000012 0.000045 -0.000135 df H 27.531593 30.912135 17.901855 -0.000028 -0.000079 0.000023 df H 30.919437 30.935333 17.706991 -0.000053 -0.000083 -0.000091 df H 29.407258 30.154247 20.642940 -0.000001 -0.000068 -0.000017 df H 21.611390 19.545927 24.189895 -0.000017 -0.000004 0.000124 df H 24.547457 21.110020 24.859362 -0.000132 -0.000023 0.000090 df H 24.228926 19.181000 22.079289 -0.000031 0.000021 0.000013 df H 33.394254 21.971561 18.003301 -0.000002 0.000009 -0.000033 df H 32.996538 19.265331 15.999067 0.000055 -0.000028 -0.000049 df H 34.685796 18.965049 18.932624 0.000014 -0.000057 -0.000058 df H 26.581717 7.675625 20.777518 -0.000015 0.000065 -0.000018 df H 26.036951 10.767424 22.036394 0.000079 0.000053 0.000016 df H 29.173923 9.461291 22.037997 0.000018 -0.000051 -0.000051 df H 29.004867 9.191752 9.669964 -0.000021 -0.000037 0.000030 df H 30.044780 9.004518 6.438794 -0.000003 -0.000020 -0.000010 df H 27.116835 7.546956 7.386225 -0.000010 -0.000036 0.000080 df H 33.964848 21.830539 7.428611 -0.000114 -0.000060 0.000105 df H 30.991441 21.245613 5.894225 0.000002 0.000019 0.000028 df H 33.521362 18.981874 5.655436 -0.000062 -0.000013 0.000034 df H 22.410749 15.113488 4.364030 -0.000027 -0.000061 0.000070 df H 20.099129 16.574483 2.366807 -0.000088 -0.000072 -0.000061 df H 21.187604 13.443103 1.671329 -0.000144 0.000039 0.000027 df H 17.812718 3.857071 8.534624 0.000008 0.000023 -0.000040 df H 20.579559 1.898331 8.495250 -0.000009 0.000028 0.000045 df H 19.681616 3.614963 5.706971 -0.000037 0.000015 -0.000013 df H 24.780916 5.143049 17.868671 -0.000018 -0.000066 -0.000011 df H 23.025212 2.268037 17.539873 0.000106 0.000007 0.000008 df H 22.999586 3.919556 20.501856 -0.000017 -0.000034 0.000035 df H 17.877864 15.960338 24.106424 -0.000019 0.000010 -0.000028 df H 17.740165 12.621623 24.712556 -0.000050 -0.000035 -0.000089 df H 16.306778 13.916407 21.918972 -0.000040 0.000062 -0.000004 df binding energy -20.8402560Ha -567.09246eV -13077.719kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.6554339Ha Electrostatic = 0.5607966Ha Exchange-correlation = 7.3432223Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3947633Ha ===================== Total DFT-D energy = -18979.0226661Ha Total Energy Binding E Time Iter Ef -18979.022666Ha -20.8402560Ha 50.0m 14 Df binding energy extrapolated to T=0K -20.8402560 Ha -567.09246 eV Evaluating last optimization step: Predicted energy change = -0.326E-04 Ha Actual energy change = -0.615E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.322236 9.843052 9.413782 2 S 6.973457 10.310770 11.384119 3 Au 8.936405 11.187302 4.734517 4 S 7.842453 11.894439 2.682289 5 Au 9.532900 12.836135 7.110206 6 Au 11.626524 14.258529 8.388459 7 Au 7.066592 13.527222 5.817153 8 Au 7.749607 8.155143 7.054205 9 Au 5.433376 9.308284 8.210784 10 Au 8.420549 5.688325 5.765551 11 Au 12.377891 11.905776 7.186659 12 Au 14.282761 10.669715 8.782594 13 Au 11.569225 13.943230 5.540233 14 Au 14.588410 10.819869 5.989788 15 Au 7.195147 11.082563 7.061664 16 S 3.800479 7.875414 9.259906 17 S 16.701186 9.936022 5.179559 18 Au 12.728076 8.993067 7.176649 19 Au 10.659931 11.449324 9.465715 20 S 11.704252 12.331830 11.474000 21 Au 11.658379 10.354614 4.805061 22 S 12.874661 10.968510 2.787888 23 Au 12.813484 6.410270 8.339955 24 S 11.305648 15.324603 3.591651 25 S 11.177287 16.346445 9.518984 26 Au 10.440285 6.988545 7.108192 27 S 14.851278 5.740135 9.443340 28 Au 12.648036 6.746961 5.495501 29 S 14.105186 6.366001 3.618412 30 S 15.978226 10.183955 10.434204 31 Au 8.385633 5.906483 8.594955 32 S 7.080446 4.645179 10.175144 33 S 6.670816 4.333221 4.784841 34 S 6.835948 15.773004 4.931759 35 Au 10.888119 8.615521 9.457601 36 S 11.080782 7.238654 11.449283 37 Au 9.572453 8.429082 4.730919 38 S 9.580238 7.138345 2.665476 39 Au 7.227538 13.366468 8.623912 40 Au 5.845720 9.372233 5.391424 41 S 4.622493 8.378963 3.576007 42 S 6.718997 15.077514 10.241985 43 Au 5.459633 6.277080 9.695072 44 Au 5.670158 6.373494 4.192054 45 Au 8.952202 15.690310 9.866148 46 Au 9.071004 15.547353 4.259498 47 Au 15.392888 7.974522 9.896832 48 Au 15.387081 8.153758 4.414032 49 Au 10.531880 5.275693 3.747670 50 S 11.505753 3.327273 4.645762 51 Au 11.073608 3.449540 6.950147 52 Au 10.849735 5.225958 10.244224 53 S 10.699302 3.096116 9.237345 54 Au 13.990620 12.744664 3.850942 55 S 15.130921 14.598895 4.748653 56 Au 15.165697 14.176715 7.059412 57 Au 13.598526 13.151173 10.332775 58 S 15.537856 14.106226 9.376460 59 Au 5.722883 11.987792 3.700847 60 S 3.519778 12.098071 4.534578 61 Au 3.802344 12.373758 6.846922 62 Au 5.366691 11.537969 10.165620 63 S 3.627038 12.773474 9.152200 64 Au 10.009193 9.980086 7.106002 65 C 2.912137 8.260595 4.245779 66 C 7.183171 3.624227 3.166880 67 C 3.384703 8.484836 10.949627 68 C 6.606027 3.164268 9.186283 69 C 2.071818 11.896283 9.584406 70 C 2.835940 13.720375 4.009092 71 C 7.745186 10.365642 1.666443 72 C 7.929146 11.597873 12.280971 73 C 5.699974 16.247121 9.250565 74 C 11.877462 16.329642 11.220461 75 C 12.127863 16.907211 4.044680 76 C 5.894293 15.781149 3.351797 77 C 11.613241 11.821524 1.764110 78 C 16.892098 14.432376 4.258403 79 C 15.490927 15.887187 9.830986 80 C 12.309148 10.841676 12.360666 81 C 17.526324 10.539258 9.504132 82 C 14.487374 5.066147 11.116860 83 C 15.027624 4.840675 4.070390 84 C 17.248535 10.782594 3.639358 85 C 10.976366 7.823441 1.687107 86 C 10.437977 1.929747 4.116399 87 C 12.206606 2.188267 9.758184 88 C 9.466724 7.448803 12.299790 89 H 2.356702 7.541919 3.629935 90 H 2.465695 9.259444 4.160575 91 H 2.914719 7.941176 5.293546 92 H 6.283627 3.482778 2.554754 93 H 7.647571 2.649898 3.359544 94 H 7.895656 4.277534 2.651324 95 H 4.283097 8.755507 11.512087 96 H 2.842611 7.679449 11.461355 97 H 2.733890 9.361094 10.846875 98 H 7.475257 2.494704 9.178420 99 H 6.335550 3.436812 8.160291 100 H 5.758695 2.678962 9.687622 101 H 1.951290 11.942439 10.674191 102 H 2.094851 10.856421 9.242010 103 H 1.243989 12.429255 9.099377 104 H 1.793398 13.763594 4.348234 105 H 2.875569 13.770187 2.914021 106 H 3.407155 14.543079 4.447486 107 H 7.426671 9.504812 2.263200 108 H 8.746183 10.180431 1.258422 109 H 7.038306 10.543186 0.846524 110 H 8.276053 12.383305 11.601988 111 H 8.795070 11.109119 12.745394 112 H 7.280180 12.028332 13.053883 113 H 5.689960 17.215053 9.767698 114 H 4.687001 15.827388 9.209669 115 H 6.096149 16.364139 8.236223 116 H 11.408848 17.150080 11.778654 117 H 12.957445 16.501176 11.146770 118 H 11.692721 15.375700 11.723968 119 H 11.870126 17.209767 5.065124 120 H 11.804550 17.673433 3.328892 121 H 13.209546 16.742270 3.967313 122 H 4.838089 15.942695 3.598686 123 H 6.013198 14.833782 2.813815 124 H 6.253843 16.617523 2.739568 125 H 10.956250 11.050916 1.343212 126 H 12.126006 12.353323 0.952937 127 H 11.018656 12.525175 2.355511 128 H 16.939463 14.362061 3.164696 129 H 17.342825 13.546256 4.713699 130 H 17.415335 15.335173 4.597771 131 H 14.569091 16.357997 9.473253 132 H 16.361861 16.370273 9.370136 133 H 15.561651 15.956940 10.923773 134 H 11.436255 10.343259 12.800741 135 H 12.989955 11.170942 13.155008 136 H 12.821396 10.150148 11.683856 137 H 17.671478 11.626849 9.526937 138 H 17.461016 10.194774 8.466342 139 H 18.354933 10.035872 10.018713 140 H 14.066439 4.061766 10.994989 141 H 13.778161 5.697875 11.661158 142 H 15.438175 5.006700 11.662006 143 H 15.348715 4.864066 5.117125 144 H 15.899013 4.764986 3.407263 145 H 14.349611 3.993677 3.908622 146 H 17.973423 11.552224 3.931052 147 H 16.399964 11.242694 3.119090 148 H 17.738741 10.044775 2.992728 149 H 11.859257 7.997713 2.309345 150 H 10.636001 8.770838 1.252461 151 H 11.211997 7.113784 0.884429 152 H 9.426084 2.041074 4.516328 153 H 10.890234 1.004554 4.495493 154 H 10.415063 1.912956 3.019999 155 H 13.113496 2.721584 9.455693 156 H 12.184418 1.200194 9.281701 157 H 12.170857 2.074140 10.849115 158 H 9.460558 8.445847 12.756570 159 H 9.387691 6.679075 13.077322 160 H 8.629175 7.364245 11.599020 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.303E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.144918 Norm of Displacement of Cartesian Coordinates: 0.237191 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 114 -18979.0226661 -0.0000615 0.000531 0.071246 Step 114 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.615360E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.531445E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.712464E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627515Ha -20.4451046Ha 1.47E-02 50.1m 1 Ef -18978.620788Ha -20.4383781Ha 1.15E-02 50.1m 2 Ef -18978.628637Ha -20.4462267Ha 2.51E-03 50.1m 3 Ef -18978.627936Ha -20.4455258Ha 1.23E-03 50.2m 4 Ef -18978.627824Ha -20.4454136Ha 8.33E-04 50.2m 5 Ef -18978.627785Ha -20.4453747Ha 5.67E-04 50.2m 6 Ef -18978.627783Ha -20.4453727Ha 9.13E-05 50.2m 7 Ef -18978.627803Ha -20.4453931Ha 3.81E-05 50.2m 8 Ef -18978.627807Ha -20.4453969Ha 1.84E-05 50.3m 9 Ef -18978.627808Ha -20.4453982Ha 1.06E-05 50.3m 10 Ef -18978.627810Ha -20.4453998Ha 4.06E-06 50.3m 11 Ef -18978.627811Ha -20.4454007Ha 1.77E-06 50.3m 12 Ef -18978.627811Ha -20.4454011Ha 8.47E-07 50.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17065Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11472Ha -3.122eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.728645 18.600619 17.791330 -0.000239 -0.000141 -0.000038 df S 13.181526 19.493869 21.512007 0.000262 -0.000325 0.000010 df Au 16.889126 21.137331 8.947107 -0.000749 -0.000183 -0.000116 df S 14.821671 22.468625 5.069317 0.000589 0.000232 0.000303 df Au 18.017409 24.252898 13.440078 0.001119 -0.000635 -0.000938 df Au 21.971867 26.937846 15.858179 -0.000355 -0.001644 0.001062 df Au 13.360140 25.559790 10.986282 0.000264 -0.001611 0.000067 df Au 14.643175 15.406422 13.334979 -0.000148 0.000428 0.000110 df Au 10.265941 17.593378 15.520078 0.000845 0.000652 0.000246 df Au 15.910753 10.746389 10.898116 0.001611 0.001262 -0.000523 df Au 23.397537 22.493597 13.585875 0.000155 0.000387 -0.000550 df Au 26.996041 20.156155 16.599679 0.001929 -0.000598 -0.000973 df Au 21.868822 26.338580 10.473004 -0.000347 0.001421 0.000299 df Au 27.574476 20.442586 11.321940 -0.001927 0.000596 -0.000057 df Au 13.602157 20.938721 13.344229 0.000647 -0.000057 -0.000400 df S 7.184849 14.882340 17.503632 -0.000408 -0.000352 -0.001101 df S 31.563344 18.775245 9.780808 -0.000361 -0.000579 0.000031 df Au 24.056199 16.992329 13.568573 -0.000193 0.000307 -0.000311 df Au 20.149023 21.632334 17.892255 -0.000044 0.000120 -0.000027 df S 22.123473 23.297129 21.686139 -0.000203 0.000271 -0.000014 df Au 22.033549 19.567161 9.082566 -0.000013 -0.000156 -0.000310 df S 24.325802 20.734956 5.271297 -0.000170 0.000297 -0.000126 df Au 24.209555 12.113149 15.766288 -0.001532 0.001286 0.000807 df S 21.366287 28.957214 6.797093 0.000233 -0.000395 -0.000076 df S 21.124108 30.881640 17.998773 -0.000126 0.000669 -0.000744 df Au 19.727013 13.202378 13.434881 0.000114 -0.000210 -0.000119 df S 28.059673 10.851364 17.855682 0.000524 0.000093 -0.000507 df Au 23.897479 12.752594 10.386779 0.001312 -0.000980 -0.000037 df S 26.648717 12.034666 6.836971 0.000354 0.000088 -0.000070 df S 30.214523 19.247309 19.711673 0.000306 -0.000295 0.000258 df Au 15.846549 11.155977 16.242624 -0.001368 -0.001581 0.000107 df S 13.379053 8.764487 19.221678 0.000316 -0.000090 -0.000295 df S 12.606606 8.186448 9.034305 -0.000509 -0.000454 0.000462 df S 12.917238 29.803798 9.317404 -0.000054 -0.000005 0.000353 df Au 20.574783 16.278965 17.875143 0.000289 -0.000089 0.000446 df S 20.932619 13.679914 21.640831 0.000146 0.000258 -0.000279 df Au 18.089780 15.926860 8.943272 0.000123 -0.000247 -0.000133 df S 18.101386 13.488391 5.038735 -0.000526 0.000139 0.000000 df Au 13.654439 25.258153 16.290351 -0.001531 0.001984 -0.000483 df Au 11.053045 17.706272 10.189378 -0.001322 -0.000716 -0.000106 df S 8.730247 15.833475 6.763330 -0.000083 0.000064 0.000333 df S 12.683778 28.512463 19.319641 0.000122 0.000019 -0.000177 df Au 10.323900 11.855220 18.317074 0.000514 0.000620 0.000871 df Au 10.713074 12.043125 7.920958 0.000371 0.000052 -0.000506 df Au 16.912133 29.657737 18.632962 0.000472 -0.000627 0.001151 df Au 17.142723 29.378174 8.053609 -0.000103 0.000570 -0.000404 df Au 29.094753 15.074077 18.701783 -0.000741 0.000166 0.000398 df Au 29.073063 15.412991 8.333349 0.000057 0.000159 0.000030 df Au 19.902122 9.969784 7.084900 0.000551 0.000138 0.000018 df S 21.738123 6.287716 8.786699 -0.000368 0.000086 0.000009 df Au 20.928979 6.520546 13.142149 0.000097 -0.000072 0.000017 df Au 20.502228 9.872545 19.368119 -0.000480 0.000035 0.000262 df S 20.227457 5.846086 17.464812 0.000612 -0.000340 -0.000127 df Au 26.440624 24.086822 7.283911 -0.000124 0.000020 -0.000105 df S 28.603339 27.586344 8.980088 0.000246 0.000151 0.000058 df Au 28.664348 26.790035 13.346991 0.000079 -0.000172 -0.000026 df Au 25.702420 24.846901 19.531161 0.000526 -0.000830 0.000440 df S 29.362525 26.661625 17.726440 -0.000357 -0.000052 -0.000231 df Au 10.816046 22.647655 6.994623 -0.000172 -0.000365 0.000103 df S 6.653252 22.865053 8.570524 0.000204 -0.000148 0.000047 df Au 7.180103 23.379682 12.942347 0.000108 0.000435 -0.000175 df Au 10.139985 21.808304 19.212578 0.000090 0.000602 0.000124 df S 6.846166 24.135019 17.298770 -0.000132 -0.000448 -0.000257 df Au 18.916920 18.856255 13.431071 -0.000046 0.000382 0.001864 df C 5.501136 15.612115 8.036458 -0.000065 -0.000028 -0.000017 df C 13.577970 6.857533 5.973580 -0.000168 0.000245 0.000153 df C 6.403993 16.029345 20.698271 0.000243 0.000244 0.000604 df C 12.482626 5.975552 17.340569 -0.000145 -0.000145 -0.000354 df C 3.911036 22.472034 18.118505 0.000026 -0.000386 0.000054 df C 5.368396 25.933705 7.578242 -0.000027 0.000356 0.000202 df C 14.636980 19.575315 3.155943 -0.000096 -0.000378 -0.000180 df C 14.988475 21.929185 23.201299 0.000153 -0.000293 0.000075 df C 10.774635 30.715848 17.422014 -0.000104 -0.000084 0.000124 df C 22.427387 30.840625 21.222598 -0.000328 0.000322 0.000038 df C 22.919028 31.947812 7.656437 -0.000034 0.000016 0.000000 df C 11.141528 29.822497 6.328904 0.000331 -0.000312 -0.000210 df C 21.941539 22.352779 3.341516 0.000245 -0.000782 0.000334 df C 31.931585 27.267693 8.055090 -0.000123 0.000177 0.000133 df C 29.257168 30.027057 18.583392 0.000013 0.000616 0.000260 df C 23.267070 20.478531 23.356980 0.000273 0.000110 -0.000639 df C 33.129925 19.907132 17.933008 -0.000267 0.000043 0.000159 df C 27.369697 9.592331 21.023572 -0.000077 0.000165 0.000067 df C 28.393541 9.151254 7.686743 0.000121 -0.000004 -0.000140 df C 32.589517 20.378448 6.868973 0.000089 0.000116 -0.000121 df C 20.740543 14.787894 3.196379 0.000561 0.000149 -0.000041 df C 19.717503 3.647876 7.788910 0.000049 -0.000273 0.000022 df C 23.079087 4.134238 18.443137 -0.000501 0.000327 0.000047 df C 17.879392 14.077669 23.240778 0.000298 -0.000053 -0.000003 df H 4.446423 14.258677 6.872148 0.000017 0.000047 -0.000022 df H 4.660837 17.501729 7.882332 0.000021 0.000011 0.000002 df H 5.510097 15.003866 10.015009 0.000015 -0.000018 -0.000013 df H 11.880162 6.595638 4.812837 0.000050 -0.000063 0.000017 df H 14.453348 5.013814 6.331082 0.000013 -0.000002 -0.000059 df H 14.928418 8.093813 5.006884 0.000054 -0.000020 -0.000003 df H 8.102366 16.542925 21.759749 -0.000027 -0.000045 -0.000033 df H 5.383048 14.505491 21.666396 -0.000139 0.000015 -0.000058 df H 5.171076 17.683589 20.509554 -0.000094 0.000007 0.000057 df H 14.122188 4.706206 17.326782 -0.000000 -0.000017 0.000039 df H 11.979602 6.496910 15.401147 -0.000051 0.000004 0.000022 df H 10.875380 5.058328 18.278022 0.000059 -0.000028 0.000056 df H 3.682572 22.567369 20.177368 -0.000060 0.000219 -0.000055 df H 3.960337 20.504876 17.478822 0.000010 0.000025 -0.000038 df H 2.344295 23.471739 17.197812 -0.000045 0.000035 0.000060 df H 3.394085 26.012765 8.206885 -0.000010 -0.000041 -0.000010 df H 5.456088 26.034119 5.509818 -0.000071 -0.000008 -0.000022 df H 6.441983 27.484889 8.420287 0.000081 -0.000050 -0.000111 df H 14.037450 17.949914 4.286582 0.000012 0.000022 0.000011 df H 16.527249 19.225726 2.381398 -0.000001 0.000023 -0.000020 df H 13.299065 19.906975 1.607247 0.000020 0.000086 0.000006 df H 15.635921 23.415254 21.916328 -0.000121 0.000046 0.000046 df H 16.630007 21.009747 24.072884 -0.000036 0.000013 -0.000037 df H 13.764463 22.740596 24.665050 -0.000059 0.000112 -0.000093 df H 10.757716 32.551455 18.387027 0.000072 0.000041 -0.000042 df H 8.857999 29.928937 17.340706 0.000014 -0.000002 -0.000010 df H 11.531892 30.922835 15.506780 0.000031 0.000018 0.000002 df H 21.534425 32.386941 22.276518 0.000063 -0.000012 -0.000094 df H 24.469672 31.163570 21.097338 0.000057 -0.000187 0.000003 df H 22.073807 29.034332 22.165755 0.000157 -0.000052 -0.000051 df H 22.430244 32.517857 9.584886 0.000029 -0.000006 0.000014 df H 22.307355 33.396440 6.304951 0.000007 -0.000026 0.000014 df H 24.963289 31.636979 7.510819 -0.000007 -0.000029 0.000014 df H 9.145925 30.131955 6.794375 -0.000033 0.000146 0.000007 df H 11.362875 28.031942 5.312273 -0.000114 -0.000005 0.000090 df H 11.824656 31.402513 5.173768 -0.000185 0.000112 0.000134 df H 20.694915 20.901561 2.545341 -0.000041 0.000057 0.000009 df H 22.911241 23.359739 1.810162 -0.000046 0.000243 0.000038 df H 20.824455 23.685860 4.461663 0.000076 0.000200 -0.000098 df H 32.022152 27.136598 5.988300 0.000007 -0.000148 -0.000040 df H 32.780776 25.591603 8.915004 0.000011 0.000000 -0.000033 df H 32.920945 28.972178 8.699351 -0.000065 0.000039 -0.000099 df H 27.509391 30.907554 17.910569 0.000023 -0.000100 -0.000005 df H 30.896379 30.948704 17.708586 -0.000021 -0.000027 -0.000108 df H 29.395990 30.160310 20.648015 0.000071 -0.000085 -0.000032 df H 21.617452 19.537876 24.190139 -0.000027 0.000036 0.000174 df H 24.554034 21.098592 24.858907 -0.000173 -0.000009 0.000203 df H 24.232312 19.171369 22.076312 -0.000071 -0.000026 0.000020 df H 33.411579 21.961553 17.968930 0.000032 0.000016 -0.000029 df H 32.990456 19.251597 15.974643 0.000051 -0.000029 -0.000019 df H 34.700161 18.952998 18.895838 0.000041 -0.000070 -0.000072 df H 26.579147 7.690905 20.801434 -0.000009 -0.000030 0.000009 df H 26.024229 10.787358 22.043710 0.000034 0.000007 -0.000030 df H 29.165040 9.487023 22.057075 0.000062 -0.000144 -0.000051 df H 29.000548 9.193514 9.664688 -0.000044 -0.000022 0.000023 df H 30.039448 9.010807 6.432638 -0.000044 0.000011 0.000009 df H 27.111573 7.551660 7.379332 -0.000034 0.000009 0.000074 df H 33.968719 21.826377 7.414382 -0.000036 -0.000023 0.000049 df H 30.984093 21.255847 5.895521 0.000002 0.000027 -0.000006 df H 33.504369 18.983567 5.638782 -0.000017 -0.000028 -0.000002 df H 22.409585 15.110153 4.372764 -0.000096 -0.000065 -0.000011 df H 20.100579 16.583580 2.384269 -0.000050 -0.000056 -0.000033 df H 21.184529 13.454546 1.672092 -0.000117 0.000055 -0.000025 df H 17.805656 3.861114 8.545030 -0.000001 0.000052 -0.000047 df H 20.570908 1.899434 8.506099 -0.000021 0.000073 0.000029 df H 19.673585 3.615319 5.717035 -0.000044 0.000033 -0.000015 df H 24.791359 5.148587 17.878454 0.000015 -0.000080 -0.000044 df H 23.041312 2.272412 17.531369 0.000060 0.000038 -0.000049 df H 23.009731 3.905256 20.503058 -0.000060 -0.000086 -0.000013 df H 17.861305 15.965782 24.095120 -0.000040 0.000005 -0.000043 df H 17.730869 12.629721 24.716910 -0.000058 -0.000032 -0.000061 df H 16.299570 13.907098 21.914421 -0.000028 0.000052 -0.000008 df binding energy -20.8403135Ha -567.09402eV -13077.755kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.6958741Ha Electrostatic = 0.6012148Ha Exchange-correlation = 7.3433359Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3949123Ha ===================== Total DFT-D energy = -18979.0227235Ha Total Energy Binding E Time Iter Ef -18979.022723Ha -20.8403135Ha 50.4m 14 Df binding energy extrapolated to T=0K -20.8403135 Ha -567.09402 eV Evaluating last optimization step: Predicted energy change = -0.303E-04 Ha Actual energy change = -0.574E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323241 9.843024 9.414766 2 S 6.975363 10.315711 11.383664 3 Au 8.937341 11.185394 4.734605 4 S 7.843291 11.889884 2.682567 5 Au 9.534402 12.834081 7.112183 6 Au 11.627011 14.254894 8.391787 7 Au 7.069881 13.525659 5.813690 8 Au 7.748835 8.152727 7.056567 9 Au 5.432502 9.310015 8.212872 10 Au 8.419608 5.686744 5.767035 11 Au 12.381443 11.903099 7.189335 12 Au 14.285690 10.666178 8.784172 13 Au 11.572482 13.937776 5.542075 14 Au 14.591784 10.817751 5.991313 15 Au 7.197951 11.080294 7.061462 16 S 3.802058 7.875395 9.262523 17 S 16.702602 9.935432 5.175781 18 Au 12.729992 8.991953 7.180179 19 Au 10.662404 11.447338 9.468174 20 S 11.707238 12.328310 11.475811 21 Au 11.659652 10.354496 4.806287 22 S 12.872660 10.972466 2.789450 23 Au 12.811145 6.410002 8.343160 24 S 11.306552 15.323498 3.596867 25 S 11.178396 16.341860 9.524541 26 Au 10.439086 6.986398 7.109433 27 S 14.848540 5.742295 9.448820 28 Au 12.646001 6.748382 5.496446 29 S 14.101894 6.368471 3.617969 30 S 15.988837 10.185237 10.430968 31 Au 8.385633 5.903489 8.595226 32 S 7.079890 4.637967 10.171674 33 S 6.671129 4.332082 4.780749 34 S 6.835508 15.771491 4.930558 35 Au 10.887706 8.614457 9.459119 36 S 11.077065 7.239099 11.451834 37 Au 9.572700 8.428131 4.732576 38 S 9.578841 7.137749 2.666384 39 Au 7.225618 13.366039 8.620483 40 Au 5.849020 9.369756 5.391986 41 S 4.619848 8.378714 3.579000 42 S 6.711966 15.088146 10.223514 43 Au 5.463173 6.273512 9.692978 44 Au 5.669114 6.372947 4.191591 45 Au 8.949515 15.694198 9.860139 46 Au 9.071538 15.546260 4.261786 47 Au 15.396280 7.976858 9.896557 48 Au 15.384803 8.156203 4.409819 49 Au 10.531749 5.275782 3.749168 50 S 11.503319 3.327316 4.649721 51 Au 11.075139 3.450524 6.954526 52 Au 10.849312 5.224326 10.249167 53 S 10.703909 3.093616 9.241981 54 Au 13.991776 12.746197 3.854480 55 S 15.136235 14.598064 4.752058 56 Au 15.168520 14.176676 7.062923 57 Au 13.601135 13.148414 10.335446 58 S 15.537979 14.108725 9.380428 59 Au 5.723605 11.984623 3.701395 60 S 3.520749 12.099665 4.535326 61 Au 3.799547 12.371995 6.848795 62 Au 5.365849 11.540457 10.166858 63 S 3.622835 12.771702 9.154115 64 Au 10.010403 9.978300 7.107417 65 C 2.911076 8.261576 4.252711 66 C 7.185152 3.628850 3.161082 67 C 3.388847 8.482364 10.953053 68 C 6.605521 3.162126 9.176234 69 C 2.069631 11.891688 9.587900 70 C 2.840833 13.723526 4.010233 71 C 7.745556 10.358810 1.670053 72 C 7.931559 11.604425 12.277599 73 C 5.701692 16.254127 9.219333 74 C 11.868062 16.320156 11.230515 75 C 12.128227 16.906054 4.051612 76 C 5.895843 15.781386 3.349112 77 C 11.610962 11.828581 1.768254 78 C 16.897467 14.429442 4.262570 79 C 15.482227 15.889634 9.833908 80 C 12.312403 10.836772 12.359982 81 C 17.531601 10.534401 9.489739 82 C 14.483420 5.076043 11.125195 83 C 15.025215 4.842635 4.067649 84 C 17.245630 10.783811 3.634904 85 C 10.975423 7.825416 1.691451 86 C 10.434053 1.930373 4.121714 87 C 12.212927 2.187745 9.759688 88 C 9.461367 7.449582 12.298490 89 H 2.352946 7.545367 3.636584 90 H 2.466409 9.261516 4.171151 91 H 2.915818 7.939704 5.299714 92 H 6.286711 3.490261 2.546844 93 H 7.648383 2.653196 3.350264 94 H 7.899778 4.283062 2.649529 95 H 4.287588 8.754139 11.514763 96 H 2.848586 7.675975 11.465363 97 H 2.736416 9.357752 10.853189 98 H 7.473140 2.490417 9.168938 99 H 6.339332 3.438017 8.149936 100 H 5.755003 2.676752 9.672313 101 H 1.948733 11.942137 10.677403 102 H 2.095720 10.850713 9.249394 103 H 1.240548 12.420710 9.100690 104 H 1.796072 13.765362 4.342896 105 H 2.887237 13.776663 2.915670 106 H 3.408950 14.544377 4.455824 107 H 7.428299 9.498685 2.268361 108 H 8.745844 10.173816 1.260182 109 H 7.037562 10.534317 0.850518 110 H 8.274173 12.390819 11.597622 111 H 8.800221 11.117879 12.738822 112 H 7.283840 12.033805 13.052182 113 H 5.692738 17.225488 9.729996 114 H 4.687451 15.837711 9.176307 115 H 6.102415 16.363659 8.205834 116 H 11.395527 17.138431 11.788226 117 H 12.948793 16.491051 11.164231 118 H 11.680956 15.364307 11.729612 119 H 11.869574 17.207709 5.072103 120 H 11.804544 17.672635 3.336436 121 H 13.210003 16.741568 3.974554 122 H 4.839815 15.945144 3.595428 123 H 6.012974 14.833865 2.811134 124 H 6.257338 16.617494 2.737840 125 H 10.951277 11.060630 1.346937 126 H 12.124106 12.361442 0.957896 127 H 11.019827 12.534017 2.361010 128 H 16.945393 14.360069 3.168872 129 H 17.346839 13.542493 4.717617 130 H 17.421014 15.331417 4.603498 131 H 14.557343 16.355573 9.477865 132 H 16.349660 16.377349 9.370980 133 H 15.555688 15.960149 10.926459 134 H 11.439463 10.338999 12.800870 135 H 12.993435 11.164894 13.154767 136 H 12.823187 10.145051 11.682281 137 H 17.680646 11.621553 9.508748 138 H 17.457798 10.187506 8.453417 139 H 18.362535 10.029495 9.999247 140 H 14.065079 4.069852 11.007645 141 H 13.771429 5.708424 11.665029 142 H 15.433475 5.020316 11.672102 143 H 15.346429 4.864998 5.114332 144 H 15.896191 4.768314 3.404006 145 H 14.346827 3.996166 3.904974 146 H 17.975472 11.550021 3.923522 147 H 16.396076 11.248110 3.119775 148 H 17.729749 10.045671 2.983915 149 H 11.858642 7.995949 2.313967 150 H 10.636768 8.775653 1.261701 151 H 11.210370 7.119839 0.884833 152 H 9.422347 2.043214 4.521835 153 H 10.885656 1.005137 4.501234 154 H 10.410813 1.913144 3.025325 155 H 13.119022 2.724515 9.460871 156 H 12.192937 1.202509 9.277201 157 H 12.176225 2.066572 10.849751 158 H 9.451796 8.448728 12.750588 159 H 9.382772 6.683360 13.079626 160 H 8.625361 7.359320 11.596612 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.289E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.111859 Norm of Displacement of Cartesian Coordinates: 0.188985 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 115 -18979.0227235 -0.0000574 0.000437 0.052614 Step 115 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.574385E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.436996E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.526143E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627597Ha -20.4451869Ha 1.47E-02 50.5m 1 Ef -18978.620744Ha -20.4383342Ha 1.15E-02 50.5m 2 Ef -18978.628591Ha -20.4461809Ha 2.51E-03 50.5m 3 Ef -18978.627888Ha -20.4454779Ha 1.23E-03 50.6m 4 Ef -18978.627777Ha -20.4453671Ha 8.35E-04 50.6m 5 Ef -18978.627739Ha -20.4453285Ha 5.71E-04 50.6m 6 Ef -18978.627736Ha -20.4453263Ha 9.12E-05 50.6m 7 Ef -18978.627757Ha -20.4453469Ha 3.81E-05 50.6m 8 Ef -18978.627761Ha -20.4453507Ha 1.84E-05 50.7m 9 Ef -18978.627762Ha -20.4453521Ha 1.06E-05 50.7m 10 Ef -18978.627764Ha -20.4453537Ha 4.14E-06 50.7m 11 Ef -18978.627765Ha -20.4453546Ha 1.85E-06 50.7m 12 Ef -18978.627765Ha -20.4453550Ha 8.54E-07 50.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17066Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11473Ha -3.122eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.730459 18.601329 17.792437 -0.000207 -0.000159 0.000004 df S 13.184646 19.502283 21.511173 0.000208 -0.000325 -0.000088 df Au 16.891109 21.135829 8.947659 -0.000737 -0.000205 -0.000210 df S 14.821418 22.462021 5.069641 0.000661 0.000221 0.000262 df Au 18.019527 24.250151 13.443514 0.001082 -0.000606 -0.000835 df Au 21.973985 26.931322 15.862094 -0.000367 -0.001655 0.001081 df Au 13.365140 25.558541 10.980411 0.000182 -0.001382 -0.000037 df Au 14.642912 15.402691 13.337987 -0.000118 0.000341 0.000046 df Au 10.266201 17.595618 15.524042 0.000724 0.000626 0.000364 df Au 15.909587 10.743886 10.900270 0.001717 0.001326 -0.000374 df Au 23.403109 22.488382 13.589980 0.000178 0.000410 -0.000535 df Au 27.000388 20.150835 16.603216 0.001868 -0.000687 -0.000990 df Au 21.875556 26.329690 10.475173 -0.000309 0.001327 0.000246 df Au 27.580728 20.438903 11.324138 -0.001789 0.000617 -0.000110 df Au 13.605734 20.936346 13.344258 0.000711 -0.000167 -0.000394 df S 7.188613 14.881180 17.507348 -0.000722 0.000015 -0.000754 df S 31.566805 18.774546 9.775093 -0.000341 -0.000567 0.000170 df Au 24.059330 16.989913 13.573267 -0.000138 0.000263 -0.000197 df Au 20.153710 21.629433 17.895747 0.000048 0.000125 0.000108 df S 22.128225 23.293101 21.688207 -0.000261 0.000384 -0.000141 df Au 22.035006 19.567008 9.084118 0.000080 -0.000091 -0.000406 df S 24.321613 20.741915 5.273282 -0.000102 0.000164 0.000026 df Au 24.205633 12.111831 15.770858 -0.001577 0.001340 0.000835 df S 21.368306 28.956254 6.805695 0.000114 -0.000459 0.000002 df S 21.125526 30.873697 18.004411 -0.000187 0.000611 -0.000893 df Au 19.725597 13.198737 13.436493 0.000019 -0.000271 -0.000122 df S 28.054568 10.851660 17.864236 0.000493 -0.000059 -0.000538 df Au 23.895437 12.754194 10.387689 0.001327 -0.000945 -0.000128 df S 26.643185 12.037885 6.835633 0.000313 0.000127 0.000011 df S 30.229711 19.247279 19.706691 0.000254 -0.000268 0.000352 df Au 15.847779 11.151319 16.243230 -0.001336 -0.001540 -0.000009 df S 13.379163 8.754350 19.218725 0.000076 -0.000196 -0.000408 df S 12.606339 8.189223 9.024977 -0.000539 -0.000425 0.000397 df S 12.917998 29.801312 9.313213 0.000047 -0.000145 0.000412 df Au 20.573382 16.276718 17.876238 0.000252 0.000012 0.000405 df S 20.925346 13.678985 21.644039 0.000165 0.000266 -0.000251 df Au 18.089848 15.924630 8.946112 0.000109 -0.000277 -0.000115 df S 18.097655 13.485623 5.040695 -0.000481 0.000181 -0.000206 df Au 13.653631 25.258738 16.285328 -0.001461 0.002040 -0.000451 df Au 11.058053 17.702923 10.190407 -0.001213 -0.000719 -0.000120 df S 8.726891 15.837037 6.765199 -0.000089 0.000012 0.000331 df S 12.673463 28.527431 19.293065 0.000128 -0.000048 -0.000258 df Au 10.331344 11.849726 18.314385 0.000988 0.000251 0.000862 df Au 10.710396 12.045754 7.916858 0.000330 0.000065 -0.000512 df Au 16.908128 29.662677 18.623231 0.000600 -0.000579 0.001243 df Au 17.145001 29.377458 8.057197 -0.000080 0.000616 -0.000407 df Au 29.098832 15.075318 18.701083 -0.000688 0.000286 0.000370 df Au 29.070225 15.416067 8.326390 0.000004 0.000183 -0.000137 df Au 19.901034 9.968377 7.087671 0.000556 0.000131 -0.000011 df S 21.735221 6.287050 8.793965 -0.000426 0.000018 0.000096 df Au 20.930913 6.521316 13.149836 0.000163 -0.000017 -0.000031 df Au 20.500418 9.868597 19.375065 -0.000508 0.000080 0.000283 df S 20.233578 5.840491 17.472865 0.000563 -0.000437 -0.000118 df Au 26.441197 24.089351 7.290350 -0.000137 0.000081 -0.000035 df S 28.610341 27.585608 8.984688 0.000219 0.000134 0.000067 df Au 28.668731 26.792361 13.351856 0.000077 -0.000166 -0.000034 df Au 25.706359 24.844533 19.534141 0.000532 -0.000776 0.000453 df S 29.362852 26.666865 17.731777 -0.000389 0.000106 -0.000185 df Au 10.816359 22.643785 6.997128 -0.000174 -0.000368 0.000043 df S 6.654199 22.868095 8.575829 0.000082 0.000018 0.000004 df Au 7.173840 23.378370 12.950046 0.000110 0.000394 -0.000099 df Au 10.139108 21.812664 19.215426 0.000156 0.000601 0.000162 df S 6.838259 24.133360 17.306992 -0.000145 -0.000471 -0.000107 df Au 18.918593 18.853281 13.432906 -0.000108 0.000343 0.001923 df C 5.500361 15.617081 8.044680 -0.000092 -0.000026 -0.000070 df C 13.581112 6.865907 5.962907 -0.000247 0.000295 0.000112 df C 6.406128 16.024409 20.699987 0.000106 0.000129 0.000121 df C 12.486711 5.970929 17.330898 -0.000028 0.000143 -0.000089 df C 3.906739 22.464537 18.127077 -0.000076 -0.000294 -0.000020 df C 5.376202 25.938109 7.581733 0.000105 0.000233 0.000002 df C 14.637727 19.564220 3.164275 -0.000012 -0.000348 0.000097 df C 14.993078 21.940302 23.195419 0.000191 -0.000266 0.000092 df C 10.776341 30.725563 17.377689 -0.000119 -0.000100 0.000145 df C 22.412814 30.825581 21.235354 -0.000290 0.000380 0.000108 df C 22.918654 31.948490 7.664849 0.000039 0.000075 -0.000033 df C 11.148237 29.822279 6.320569 0.000280 -0.000189 -0.000260 df C 21.937577 22.366512 3.346034 0.000005 -0.000732 0.000153 df C 31.938866 27.262678 8.060678 -0.000022 0.000116 -0.000010 df C 29.244523 30.030528 18.588500 -0.000184 0.000325 0.000188 df C 23.272233 20.472916 23.357280 0.000255 0.000055 -0.000611 df C 33.138276 19.898319 17.912789 -0.000244 -0.000020 0.000060 df C 27.361309 9.605808 21.036619 -0.000044 0.000348 0.000052 df C 28.390370 9.154125 7.681740 0.000185 -0.000158 -0.000088 df C 32.583914 20.379084 6.860964 -0.000068 0.000076 0.000044 df C 20.735664 14.790369 3.203756 0.000278 0.000007 0.000218 df C 19.712415 3.648743 7.797109 0.000078 -0.000268 0.000000 df C 23.089745 4.132168 18.445531 -0.000390 0.000299 0.000116 df C 17.869338 14.078172 23.238242 0.000252 -0.000028 -0.000085 df H 4.441490 14.266981 6.880461 0.000042 0.000049 0.000008 df H 4.662202 17.508100 7.896475 0.000035 0.000021 0.000015 df H 5.513030 15.005068 10.022057 0.000027 -0.000033 -0.000024 df H 11.885159 6.609106 4.798496 0.000066 -0.000090 0.000042 df H 14.453127 5.019922 6.317651 0.000019 -0.000015 -0.000082 df H 14.936016 8.102062 5.002188 0.000095 -0.000028 0.000021 df H 8.102809 16.544723 21.761738 0.000033 0.000017 0.000050 df H 5.391123 14.497857 21.670404 -0.000138 0.000005 -0.000015 df H 5.167901 17.674610 20.512395 -0.000027 -0.000027 0.000072 df H 14.124786 4.699523 17.320388 0.000021 -0.000019 -0.000015 df H 11.991974 6.494667 15.389822 -0.000041 -0.000044 -0.000033 df H 10.874087 5.053400 18.259158 0.000010 -0.000055 0.000026 df H 3.677317 22.562124 20.185720 -0.000025 0.000198 -0.000053 df H 3.962049 20.496359 17.491244 0.000039 0.000017 0.000023 df H 2.337918 23.457925 17.203299 -0.000017 -0.000006 0.000041 df H 3.398296 26.016400 8.199545 -0.000019 -0.000002 0.000016 df H 5.475797 26.043000 5.514299 -0.000075 -0.000055 0.000040 df H 6.444020 27.486948 8.435302 0.000015 -0.000077 -0.000027 df H 14.041057 17.940292 4.298357 -0.000017 0.000020 -0.000040 df H 16.527118 19.215283 2.387314 -0.000029 0.000049 -0.000062 df H 13.297937 19.889465 1.615546 0.000012 0.000046 -0.000054 df H 15.634657 23.427434 21.908845 -0.000136 0.000021 0.000070 df H 16.638850 21.023620 24.061479 -0.000035 0.000040 -0.000086 df H 13.771997 22.749395 24.662912 -0.000064 0.000112 -0.000097 df H 10.760288 32.565448 18.334413 0.000080 0.000046 -0.000034 df H 8.858093 29.942891 17.293690 0.000027 0.000009 -0.000013 df H 11.539147 30.922625 15.463430 -0.000007 0.000020 -0.000053 df H 21.511404 32.367051 22.288915 -0.000013 -0.000077 -0.000094 df H 24.455585 31.151161 21.122068 0.000092 -0.000189 0.000011 df H 22.056341 29.016139 22.171544 0.000157 -0.000055 -0.000031 df H 22.427709 32.518669 9.592711 -0.000019 0.000012 -0.000013 df H 22.305255 33.396009 6.312953 -0.000028 -0.000017 0.000035 df H 24.963322 31.639975 7.519934 -0.000001 -0.000026 0.000003 df H 9.152117 30.133423 6.782299 -0.000015 0.000120 0.000024 df H 11.369761 28.031555 5.304262 -0.000121 0.000015 0.000061 df H 11.836558 31.400857 5.166741 -0.000134 0.000049 0.000124 df H 20.687980 20.918925 2.548080 -0.000052 0.000069 -0.000002 df H 22.909659 23.374171 1.816696 -0.000021 0.000273 0.000075 df H 20.824673 23.700677 4.468899 0.000123 0.000236 -0.000108 df H 32.030228 27.137058 5.993747 -0.000005 -0.000110 -0.000011 df H 32.784593 25.583582 8.918131 0.000015 0.000018 0.000001 df H 32.929936 28.963970 8.710657 -0.000093 0.000037 -0.000054 df H 27.493369 30.905823 17.917805 0.000063 -0.000077 -0.000006 df H 30.879557 30.959643 17.713159 0.000017 0.000037 -0.000090 df H 29.385899 30.164489 20.652981 0.000133 -0.000070 -0.000032 df H 21.622718 19.533166 24.191504 -0.000022 0.000051 0.000135 df H 24.561448 21.092011 24.857835 -0.000130 0.000005 0.000219 df H 24.235096 19.165386 22.075061 -0.000071 -0.000060 0.000018 df H 33.425113 21.952092 17.944212 0.000052 0.000014 -0.000011 df H 32.986786 19.240097 15.956434 0.000020 -0.000011 0.000021 df H 34.711208 18.942115 18.869256 0.000050 -0.000054 -0.000058 df H 26.576196 7.701018 20.821726 -0.000021 -0.000098 0.000028 df H 26.009843 10.801425 22.048152 -0.000003 -0.000022 -0.000048 df H 29.154476 9.508814 22.074719 0.000080 -0.000184 -0.000038 df H 28.997926 9.195042 9.659451 -0.000039 0.000007 0.000004 df H 30.035769 9.016751 6.426807 -0.000064 0.000032 0.000017 df H 27.108734 7.554811 7.372178 -0.000041 0.000049 0.000037 df H 33.968563 21.824888 7.398798 0.000060 0.000015 -0.000036 df H 30.975511 21.258838 5.894296 -0.000010 0.000021 -0.000038 df H 33.491771 18.984087 5.625461 0.000030 -0.000021 -0.000039 df H 22.405498 15.108171 4.380082 -0.000114 -0.000038 -0.000082 df H 20.097968 16.590600 2.399855 0.000010 -0.000012 0.000015 df H 21.180447 13.463931 1.673326 -0.000043 0.000048 -0.000069 df H 17.800660 3.863695 8.553262 -0.000013 0.000057 -0.000033 df H 20.564442 1.899637 8.514205 -0.000029 0.000082 0.000008 df H 19.668827 3.615965 5.725253 -0.000024 0.000031 -0.000008 df H 24.799843 5.152109 17.884244 0.000039 -0.000057 -0.000036 df H 23.053880 2.273698 17.526683 -0.000016 0.000031 -0.000088 df H 23.020888 3.895076 20.504437 -0.000075 -0.000108 -0.000052 df H 17.846495 15.969966 24.084342 -0.000035 -0.000004 -0.000029 df H 17.722461 12.636893 24.721294 -0.000044 -0.000017 -0.000013 df H 16.291824 13.897469 21.910645 -0.000003 0.000026 -0.000010 df binding energy -20.8403658Ha -567.09545eV -13077.788kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7275317Ha Electrostatic = 0.6328091Ha Exchange-correlation = 7.3434453Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3950108Ha ===================== Total DFT-D energy = -18979.0227758Ha Total Energy Binding E Time Iter Ef -18979.022776Ha -20.8403658Ha 50.9m 14 Df binding energy extrapolated to T=0K -20.8403658 Ha -567.09545 eV Evaluating last optimization step: Predicted energy change = -0.289E-04 Ha Actual energy change = -0.523E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.324200 9.843399 9.415352 2 S 6.977014 10.320164 11.383223 3 Au 8.938390 11.184599 4.734897 4 S 7.843157 11.886390 2.682738 5 Au 9.535523 12.832627 7.114001 6 Au 11.628132 14.251442 8.393859 7 Au 7.072527 13.524998 5.810583 8 Au 7.748695 8.150753 7.058159 9 Au 5.432640 9.311200 8.214969 10 Au 8.418991 5.685419 5.768174 11 Au 12.384392 11.900339 7.191507 12 Au 14.287990 10.663363 8.786044 13 Au 11.576046 13.933072 5.543223 14 Au 14.595093 10.815802 5.992476 15 Au 7.199844 11.079037 7.061477 16 S 3.804050 7.874782 9.264490 17 S 16.704434 9.935062 5.172756 18 Au 12.731649 8.990675 7.182663 19 Au 10.664884 11.445803 9.470021 20 S 11.709752 12.326178 11.476905 21 Au 11.660423 10.354415 4.807108 22 S 12.870443 10.976149 2.790501 23 Au 12.809069 6.409305 8.345579 24 S 11.307621 15.322990 3.601419 25 S 11.179147 16.337657 9.527524 26 Au 10.438336 6.984471 7.110286 27 S 14.845838 5.742451 9.453347 28 Au 12.644921 6.749229 5.496928 29 S 14.098966 6.370174 3.617261 30 S 15.996874 10.185221 10.428332 31 Au 8.386284 5.901024 8.595547 32 S 7.079948 4.632603 10.170111 33 S 6.670988 4.333550 4.775812 34 S 6.835910 15.770175 4.928340 35 Au 10.886965 8.613268 9.459698 36 S 11.073216 7.238607 11.453532 37 Au 9.572735 8.426952 4.734079 38 S 9.576867 7.136284 2.667421 39 Au 7.225190 13.366349 8.617824 40 Au 5.851669 9.367983 5.392531 41 S 4.618072 8.380599 3.579989 42 S 6.706508 15.096067 10.209450 43 Au 5.467112 6.270605 9.691555 44 Au 5.667697 6.374339 4.189421 45 Au 8.947396 15.696812 9.854989 46 Au 9.072744 15.545881 4.263685 47 Au 15.398439 7.977515 9.896187 48 Au 15.383300 8.157831 4.406136 49 Au 10.531173 5.275038 3.750634 50 S 11.501784 3.326964 4.653566 51 Au 11.076162 3.450932 6.958594 52 Au 10.848354 5.222237 10.252843 53 S 10.707148 3.090655 9.246242 54 Au 13.992079 12.747536 3.857887 55 S 15.139940 14.597675 4.754492 56 Au 15.170839 14.177907 7.065498 57 Au 13.603219 13.147161 10.337022 58 S 15.538152 14.111497 9.383252 59 Au 5.723771 11.982575 3.702720 60 S 3.521250 12.101275 4.538133 61 Au 3.796233 12.371300 6.852869 62 Au 5.365385 11.542765 10.168366 63 S 3.618651 12.770824 9.158466 64 Au 10.011288 9.976727 7.108388 65 C 2.910666 8.264203 4.257061 66 C 7.186815 3.633282 3.155435 67 C 3.389977 8.479752 10.953962 68 C 6.607683 3.159680 9.171116 69 C 2.067357 11.887721 9.592436 70 C 2.844964 13.725856 4.012080 71 C 7.745951 10.352939 1.674462 72 C 7.933995 11.610308 12.274487 73 C 5.702594 16.259268 9.195877 74 C 11.860350 16.312195 11.237265 75 C 12.128029 16.906413 4.056064 76 C 5.899393 15.781271 3.344701 77 C 11.608866 11.835848 1.770645 78 C 16.901320 14.426788 4.265527 79 C 15.475535 15.891471 9.836611 80 C 12.315135 10.833800 12.360140 81 C 17.536020 10.529737 9.479040 82 C 14.478981 5.083175 11.132099 83 C 15.023537 4.844154 4.065002 84 C 17.242665 10.784147 3.630666 85 C 10.972841 7.826726 1.695355 86 C 10.431361 1.930832 4.126053 87 C 12.218567 2.186649 9.760955 88 C 9.456047 7.449848 12.297148 89 H 2.350335 7.549761 3.640983 90 H 2.467131 9.264888 4.178635 91 H 2.917370 7.940340 5.303444 92 H 6.289355 3.497388 2.539255 93 H 7.648266 2.656428 3.343157 94 H 7.903799 4.287427 2.647044 95 H 4.287822 8.755090 11.515816 96 H 2.852859 7.671936 11.467484 97 H 2.734735 9.353001 10.854692 98 H 7.474515 2.486881 9.165555 99 H 6.345879 3.436830 8.143943 100 H 5.754319 2.674144 9.662330 101 H 1.945952 11.939362 10.681823 102 H 2.096626 10.846206 9.255968 103 H 1.237173 12.413399 9.103594 104 H 1.798301 13.767286 4.339012 105 H 2.897667 13.781362 2.918041 106 H 3.410029 14.545466 4.463770 107 H 7.430207 9.493594 2.274593 108 H 8.745774 10.168290 1.263312 109 H 7.036965 10.525052 0.854910 110 H 8.273504 12.397264 11.593661 111 H 8.804900 11.125220 12.732786 112 H 7.287827 12.038462 13.051051 113 H 5.694099 17.232893 9.702153 114 H 4.687501 15.845096 9.151427 115 H 6.106254 16.363548 8.182895 116 H 11.383345 17.127906 11.794786 117 H 12.941338 16.484484 11.177317 118 H 11.671713 15.354680 11.732676 119 H 11.868232 17.208139 5.076244 120 H 11.803433 17.672407 3.340671 121 H 13.210021 16.743154 3.979377 122 H 4.843092 15.945921 3.589038 123 H 6.016618 14.833660 2.806894 124 H 6.263637 16.616618 2.734121 125 H 10.947607 11.069818 1.348386 126 H 12.123270 12.369079 0.961354 127 H 11.019942 12.541858 2.364840 128 H 16.949667 14.360313 3.171754 129 H 17.348860 13.538249 4.719272 130 H 17.425772 15.327073 4.609481 131 H 14.548865 16.354657 9.481694 132 H 16.340758 16.383138 9.373400 133 H 15.550348 15.962360 10.929087 134 H 11.442249 10.336506 12.801593 135 H 12.997358 11.161412 13.154200 136 H 12.824661 10.141886 11.681619 137 H 17.687808 11.616547 9.495668 138 H 17.455856 10.181421 8.443781 139 H 18.368380 10.023736 9.985180 140 H 14.063517 4.075203 11.018383 141 H 13.763816 5.715868 11.667380 142 H 15.427884 5.031848 11.681438 143 H 15.345042 4.865807 5.111561 144 H 15.894244 4.771459 3.400920 145 H 14.345324 3.997834 3.901189 146 H 17.975390 11.549233 3.915275 147 H 16.391535 11.249693 3.119127 148 H 17.723082 10.045946 2.976866 149 H 11.856479 7.994900 2.317840 150 H 10.635386 8.779368 1.269949 151 H 11.208210 7.124806 0.885486 152 H 9.419704 2.044580 4.526191 153 H 10.882234 1.005245 4.505523 154 H 10.408295 1.913486 3.029673 155 H 13.123512 2.726379 9.463934 156 H 12.199588 1.203189 9.274721 157 H 12.182130 2.061186 10.850481 158 H 9.443958 8.450942 12.744885 159 H 9.378323 6.687156 13.081946 160 H 8.621262 7.354224 11.594614 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.292E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.066630 Norm of Displacement of Cartesian Coordinates: 0.107928 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 116 -18979.0227758 -0.0000523 0.000378 0.031664 Step 116 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.523235E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.378244E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.316642E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627723Ha -20.4453126Ha 1.47E-02 51.0m 1 Ef -18978.620744Ha -20.4383340Ha 1.15E-02 51.0m 2 Ef -18978.628586Ha -20.4461755Ha 2.51E-03 51.0m 3 Ef -18978.627879Ha -20.4454694Ha 1.23E-03 51.0m 4 Ef -18978.627771Ha -20.4453611Ha 8.39E-04 51.0m 5 Ef -18978.627733Ha -20.4453226Ha 5.78E-04 51.1m 6 Ef -18978.627730Ha -20.4453202Ha 9.12E-05 51.1m 7 Ef -18978.627751Ha -20.4453410Ha 3.81E-05 51.1m 8 Ef -18978.627755Ha -20.4453449Ha 1.84E-05 51.1m 9 Ef -18978.627756Ha -20.4453462Ha 1.06E-05 51.1m 10 Ef -18978.627758Ha -20.4453478Ha 4.42E-06 51.2m 11 Ef -18978.627759Ha -20.4453486Ha 2.05E-06 51.2m 12 Ef -18978.627759Ha -20.4453491Ha 8.88E-07 51.2m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17067Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11475Ha -3.122eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.731028 18.602100 17.792860 -0.000195 -0.000160 0.000004 df S 13.185603 19.507419 21.510734 0.000123 -0.000325 -0.000138 df Au 16.892109 21.136096 8.948018 -0.000710 -0.000188 -0.000218 df S 14.819952 22.458930 5.069263 0.000654 0.000161 0.000178 df Au 18.020338 24.248918 13.445808 0.001027 -0.000588 -0.000753 df Au 21.975472 26.927690 15.864157 -0.000369 -0.001661 0.001094 df Au 13.367574 25.558145 10.976900 0.000123 -0.001244 -0.000117 df Au 14.642786 15.400698 13.339426 -0.000092 0.000299 0.000016 df Au 10.266781 17.596866 15.525932 0.000685 0.000613 0.000414 df Au 15.908847 10.742916 10.900767 0.001750 0.001344 -0.000323 df Au 23.406056 22.485597 13.592645 0.000165 0.000450 -0.000500 df Au 27.002846 20.148538 16.605813 0.001849 -0.000714 -0.000934 df Au 21.879503 26.325137 10.476700 -0.000272 0.001292 0.000212 df Au 27.584543 20.437407 11.325377 -0.001693 0.000644 -0.000173 df Au 13.607543 20.935337 13.344252 0.000744 -0.000233 -0.000372 df S 7.191272 14.880445 17.509456 -0.000848 0.000191 -0.000476 df S 31.569598 18.775479 9.772096 -0.000287 -0.000478 0.000215 df Au 24.060978 16.988782 13.575767 -0.000136 0.000214 -0.000150 df Au 20.156173 21.627750 17.897482 0.000092 0.000151 0.000159 df S 22.131051 23.290471 21.689265 -0.000283 0.000449 -0.000238 df Au 22.035393 19.567152 9.085137 0.000121 -0.000063 -0.000444 df S 24.319643 20.745298 5.274534 -0.000039 0.000065 0.000121 df Au 24.203067 12.110925 15.773151 -0.001614 0.001369 0.000843 df S 21.369388 28.957248 6.811816 0.000019 -0.000489 0.000061 df S 21.126636 30.869120 18.006958 -0.000217 0.000579 -0.000997 df Au 19.724706 13.196858 13.437164 -0.000029 -0.000284 -0.000108 df S 28.051144 10.850946 17.868895 0.000479 -0.000150 -0.000553 df Au 23.894374 12.755402 10.387989 0.001364 -0.000933 -0.000204 df S 26.640066 12.040208 6.835104 0.000227 0.000126 0.000038 df S 30.238457 19.246683 19.703111 0.000208 -0.000224 0.000390 df Au 15.848810 11.148839 16.243727 -0.001263 -0.001497 -0.000061 df S 13.378458 8.749124 19.217472 -0.000116 -0.000282 -0.000498 df S 12.606473 8.192615 9.018069 -0.000546 -0.000328 0.000362 df S 12.918148 29.799684 9.309751 0.000142 -0.000245 0.000424 df Au 20.571886 16.274749 17.876139 0.000234 0.000054 0.000327 df S 20.919728 13.676810 21.645289 0.000202 0.000205 -0.000234 df Au 18.090040 15.923350 8.947761 0.000108 -0.000329 -0.000079 df S 18.095917 13.483801 5.041920 -0.000396 0.000195 -0.000319 df Au 13.653491 25.259107 16.282624 -0.001397 0.002062 -0.000429 df Au 11.060728 17.701533 10.190633 -0.001172 -0.000716 -0.000128 df S 8.724538 15.840091 6.765652 -0.000056 -0.000028 0.000299 df S 12.667907 28.536370 19.277835 0.000133 -0.000080 -0.000302 df Au 10.334665 11.846821 18.313418 0.001188 0.000121 0.000874 df Au 10.708313 12.048319 7.913179 0.000272 0.000074 -0.000487 df Au 16.906097 29.664902 18.616865 0.000631 -0.000570 0.001272 df Au 17.146298 29.378020 8.059745 -0.000064 0.000647 -0.000406 df Au 29.101138 15.075014 18.700575 -0.000681 0.000319 0.000367 df Au 29.069418 15.417729 8.324006 -0.000023 0.000139 -0.000204 df Au 19.901050 9.967612 7.089373 0.000528 0.000129 -0.000020 df S 21.734623 6.286433 8.797472 -0.000424 -0.000037 0.000129 df Au 20.931663 6.520989 13.153455 0.000191 0.000011 -0.000054 df Au 20.497523 9.865628 19.377422 -0.000525 0.000083 0.000260 df S 20.235421 5.836807 17.476525 0.000440 -0.000393 -0.000101 df Au 26.440854 24.090574 7.294364 -0.000127 0.000115 0.000017 df S 28.612691 27.585470 8.987383 0.000148 0.000110 0.000066 df Au 28.670921 26.794734 13.354748 0.000093 -0.000158 -0.000041 df Au 25.708720 24.843297 19.535574 0.000539 -0.000735 0.000442 df S 29.363136 26.670486 17.734790 -0.000410 0.000259 -0.000154 df Au 10.815796 22.641581 6.999195 -0.000154 -0.000351 0.000007 df S 6.653938 22.869211 8.580132 -0.000007 0.000103 -0.000022 df Au 7.169043 23.377916 12.955747 0.000094 0.000359 -0.000042 df Au 10.138794 21.815712 19.216665 0.000224 0.000593 0.000172 df S 6.833392 24.133404 17.312979 -0.000157 -0.000490 -0.000001 df Au 18.919250 18.851656 13.433743 -0.000141 0.000297 0.001953 df C 5.500223 15.620298 8.050638 -0.000073 -0.000013 -0.000083 df C 13.583755 6.870543 5.955975 -0.000223 0.000253 0.000058 df C 6.407466 16.021761 20.700335 0.000012 0.000026 -0.000175 df C 12.489441 5.967296 17.327772 0.000043 0.000265 0.000086 df C 3.904151 22.460932 18.132827 -0.000121 -0.000142 -0.000066 df C 5.379800 25.939794 7.584668 0.000162 0.000105 -0.000116 df C 14.637625 19.559418 3.167792 0.000034 -0.000250 0.000213 df C 14.995405 21.946509 23.192442 0.000147 -0.000179 0.000069 df C 10.778746 30.731335 17.351080 -0.000085 -0.000079 0.000114 df C 22.405643 30.816014 21.241626 -0.000174 0.000297 0.000119 df C 22.918119 31.950216 7.671799 0.000072 0.000088 -0.000044 df C 11.153091 29.819984 6.314002 0.000179 -0.000056 -0.000203 df C 21.935944 22.373280 3.347435 -0.000119 -0.000501 0.000013 df C 31.941390 27.259163 8.063964 0.000026 0.000042 -0.000093 df C 29.238244 30.032587 18.591819 -0.000235 0.000080 0.000096 df C 23.275043 20.469863 23.358872 0.000168 0.000009 -0.000416 df C 33.143920 19.894403 17.902110 -0.000154 -0.000054 -0.000017 df C 27.355880 9.611929 21.043521 -0.000011 0.000350 0.000023 df C 28.388705 9.156599 7.679786 0.000176 -0.000204 -0.000023 df C 32.581275 20.379540 6.856085 -0.000131 0.000048 0.000128 df C 20.731668 14.791504 3.205953 0.000042 -0.000076 0.000297 df C 19.709687 3.649886 7.800914 0.000067 -0.000190 -0.000015 df C 23.095569 4.132090 18.446865 -0.000259 0.000217 0.000106 df C 17.862343 14.077492 23.237084 0.000159 -0.000004 -0.000123 df H 4.438523 14.271712 6.887231 0.000043 0.000037 0.000020 df H 4.662518 17.511798 7.906176 0.000037 0.000021 0.000023 df H 5.516064 15.006325 10.027408 0.000025 -0.000039 -0.000022 df H 11.888824 6.616871 4.789385 0.000056 -0.000082 0.000045 df H 14.453236 5.023337 6.310814 0.000021 -0.000019 -0.000070 df H 14.941299 8.106062 4.998173 0.000091 -0.000027 0.000028 df H 8.103167 16.546222 21.761977 0.000056 0.000031 0.000076 df H 5.396464 14.493693 21.672582 -0.000103 -0.000001 0.000008 df H 5.166303 17.669612 20.512602 0.000026 -0.000033 0.000052 df H 14.126970 4.695136 17.320423 0.000032 -0.000014 -0.000049 df H 12.000002 6.491313 15.385363 -0.000025 -0.000058 -0.000052 df H 10.873629 5.050093 18.250917 -0.000014 -0.000061 0.000007 df H 3.674247 22.557186 20.191525 -0.000004 0.000124 -0.000034 df H 3.962779 20.492624 17.497589 0.000051 -0.000001 0.000061 df H 2.334106 23.451196 17.207924 0.000007 -0.000040 0.000008 df H 3.399783 26.017790 8.195940 -0.000016 0.000028 0.000038 df H 5.486869 26.047618 5.517853 -0.000064 -0.000065 0.000066 df H 6.443892 27.487593 8.444981 -0.000022 -0.000066 0.000028 df H 14.043390 17.935886 4.303696 -0.000030 0.000018 -0.000057 df H 16.526653 19.211439 2.389512 -0.000037 0.000052 -0.000069 df H 13.296363 19.880533 1.619355 0.000003 0.000013 -0.000073 df H 15.635120 23.433844 21.905162 -0.000100 0.000003 0.000065 df H 16.642915 21.030328 24.055759 -0.000023 0.000043 -0.000089 df H 13.776416 22.754096 24.662496 -0.000050 0.000078 -0.000067 df H 10.762684 32.573790 18.302749 0.000065 0.000044 -0.000021 df H 8.859524 29.951170 17.265164 0.000024 0.000009 0.000002 df H 11.545592 30.921889 15.437732 -0.000024 0.000002 -0.000067 df H 21.499806 32.354648 22.295659 -0.000053 -0.000094 -0.000064 df H 24.448402 31.144031 21.134783 0.000084 -0.000134 0.000012 df H 22.046998 29.004932 22.173825 0.000109 -0.000034 -0.000009 df H 22.425830 32.519901 9.599475 -0.000042 0.000019 -0.000025 df H 22.303865 33.397476 6.319959 -0.000042 -0.000005 0.000035 df H 24.963069 31.643348 7.527326 0.000001 -0.000015 -0.000004 df H 9.156108 30.130437 6.771907 -0.000003 0.000076 0.000027 df H 11.377196 28.028840 5.298863 -0.000098 0.000014 0.000029 df H 11.844719 31.397061 5.160094 -0.000060 -0.000009 0.000076 df H 20.685939 20.926346 2.548875 -0.000045 0.000056 -0.000002 df H 22.909697 23.379922 1.818667 -0.000005 0.000211 0.000074 df H 20.823816 23.706876 4.471558 0.000113 0.000191 -0.000081 df H 32.033159 27.137388 5.996923 -0.000015 -0.000069 0.000006 df H 32.784393 25.577865 8.919753 0.000018 0.000036 0.000032 df H 32.934491 28.957921 8.717556 -0.000084 0.000039 -0.000033 df H 27.485698 30.905904 17.921974 0.000058 -0.000048 0.000008 df H 30.871631 30.965539 17.717306 0.000031 0.000062 -0.000064 df H 29.379833 30.166956 20.656347 0.000149 -0.000044 -0.000023 df H 21.625739 19.530155 24.193210 -0.000013 0.000039 0.000071 df H 24.566329 21.089064 24.857552 -0.000067 0.000009 0.000161 df H 24.237106 19.162489 22.075749 -0.000048 -0.000060 0.000010 df H 33.432293 21.947960 17.932136 0.000050 0.000007 0.000005 df H 32.987040 19.235472 15.946522 -0.000002 0.000009 0.000036 df H 34.718021 18.937624 18.856001 0.000038 -0.000032 -0.000039 df H 26.573967 7.705388 20.832384 -0.000035 -0.000101 0.000029 df H 26.001000 10.807754 22.050354 -0.000012 -0.000027 -0.000037 df H 29.147574 9.520488 22.084566 0.000069 -0.000165 -0.000027 df H 28.996490 9.197024 9.657385 -0.000020 0.000024 -0.000011 df H 30.034194 9.021033 6.424745 -0.000057 0.000034 0.000014 df H 27.107990 7.556888 7.368780 -0.000034 0.000058 0.000005 df H 33.968478 21.824666 7.389317 0.000098 0.000028 -0.000072 df H 30.971008 21.259873 5.892994 -0.000011 0.000013 -0.000041 df H 33.485440 18.984147 5.618263 0.000044 -0.000014 -0.000050 df H 22.402514 15.108106 4.381389 -0.000086 -0.000016 -0.000096 df H 20.094232 16.593599 2.405931 0.000044 0.000022 0.000048 df H 21.176883 13.467975 1.672970 0.000004 0.000033 -0.000077 df H 17.798155 3.865835 8.557476 -0.000016 0.000044 -0.000019 df H 20.560532 1.899876 8.517401 -0.000030 0.000063 -0.000000 df H 19.666114 3.617122 5.729076 -0.000002 0.000018 -0.000000 df H 24.803432 5.156574 17.887188 0.000038 -0.000027 -0.000007 df H 23.062329 2.274791 17.525564 -0.000043 0.000018 -0.000090 df H 23.027122 3.892232 20.505470 -0.000073 -0.000107 -0.000051 df H 17.837931 15.971147 24.079032 -0.000021 -0.000007 -0.000007 df H 17.716631 12.639791 24.723856 -0.000027 -0.000004 0.000018 df H 16.285701 13.891839 21.909263 0.000013 0.000007 -0.000006 df binding energy -20.8403995Ha -567.09636eV -13077.809kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7472845Ha Electrostatic = 0.6525181Ha Exchange-correlation = 7.3434951Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3950504Ha ===================== Total DFT-D energy = -18979.0228095Ha Total Energy Binding E Time Iter Ef -18979.022810Ha -20.8403995Ha 51.3m 14 Df binding energy extrapolated to T=0K -20.8403995 Ha -567.09636 eV Evaluating last optimization step: Predicted energy change = -0.292E-04 Ha Actual energy change = -0.337E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.324502 9.843807 9.415576 2 S 6.977521 10.322882 11.382990 3 Au 8.938919 11.184740 4.735087 4 S 7.842381 11.884754 2.682539 5 Au 9.535952 12.831975 7.115215 6 Au 11.628919 14.249520 8.394950 7 Au 7.073816 13.524788 5.808725 8 Au 7.748629 8.149699 7.058920 9 Au 5.432947 9.311861 8.215970 10 Au 8.418599 5.684906 5.768438 11 Au 12.385951 11.898865 7.192918 12 Au 14.289291 10.662147 8.787418 13 Au 11.578134 13.930663 5.544031 14 Au 14.597112 10.815010 5.993131 15 Au 7.200802 11.078503 7.061474 16 S 3.805457 7.874392 9.265605 17 S 16.705912 9.935555 5.171171 18 Au 12.732521 8.990076 7.183987 19 Au 10.666187 11.444912 9.470940 20 S 11.711248 12.324786 11.477465 21 Au 11.660628 10.354491 4.807647 22 S 12.869401 10.977939 2.791163 23 Au 12.807711 6.408826 8.346792 24 S 11.308193 15.323516 3.604658 25 S 11.179734 16.335235 9.528872 26 Au 10.437865 6.983477 7.110641 27 S 14.844026 5.742073 9.455812 28 Au 12.644358 6.749868 5.497087 29 S 14.097316 6.371403 3.616981 30 S 16.001502 10.184906 10.426437 31 Au 8.386829 5.899712 8.595810 32 S 7.079575 4.629837 10.169448 33 S 6.671058 4.335345 4.772156 34 S 6.835989 15.769314 4.926508 35 Au 10.886173 8.612226 9.459645 36 S 11.070244 7.237456 11.454194 37 Au 9.572837 8.426274 4.734951 38 S 9.575947 7.135320 2.668069 39 Au 7.225116 13.366544 8.616393 40 Au 5.853085 9.367248 5.392651 41 S 4.616827 8.382215 3.580229 42 S 6.703568 15.100797 10.201391 43 Au 5.468869 6.269068 9.691044 44 Au 5.666595 6.375696 4.187474 45 Au 8.946321 15.697990 9.851620 46 Au 9.073430 15.546179 4.265034 47 Au 15.399659 7.977354 9.895918 48 Au 15.382874 8.158711 4.404874 49 Au 10.531182 5.274633 3.751535 50 S 11.501467 3.326637 4.655422 51 Au 11.076559 3.450759 6.960509 52 Au 10.846822 5.220666 10.254090 53 S 10.708124 3.088705 9.248179 54 Au 13.991897 12.748183 3.860011 55 S 15.141184 14.597602 4.755918 56 Au 15.171998 14.179163 7.067028 57 Au 13.604469 13.146507 10.337780 58 S 15.538302 14.113413 9.384847 59 Au 5.723473 11.981408 3.703814 60 S 3.521112 12.101865 4.540410 61 Au 3.793694 12.371060 6.855886 62 Au 5.365219 11.544378 10.169021 63 S 3.616075 12.770848 9.161634 64 Au 10.011636 9.975867 7.108830 65 C 2.910593 8.265906 4.260214 66 C 7.188214 3.635735 3.151766 67 C 3.390685 8.478351 10.954146 68 C 6.609128 3.157757 9.169462 69 C 2.065988 11.885813 9.595479 70 C 2.846868 13.726748 4.013634 71 C 7.745897 10.350398 1.676323 72 C 7.935226 11.613593 12.272912 73 C 5.703867 16.262322 9.181796 74 C 11.856556 16.307132 11.240585 75 C 12.127746 16.907326 4.059741 76 C 5.901961 15.780056 3.341226 77 C 11.608002 11.839430 1.771386 78 C 16.902655 14.424928 4.267266 79 C 15.472212 15.892561 9.838367 80 C 12.316622 10.832185 12.360983 81 C 17.539007 10.527665 9.473389 82 C 14.476108 5.086414 11.135752 83 C 15.022656 4.845464 4.063968 84 C 17.241268 10.784388 3.628084 85 C 10.970726 7.827327 1.696517 86 C 10.429917 1.931436 4.128066 87 C 12.221649 2.186608 9.761660 88 C 9.452345 7.449488 12.296535 89 H 2.348765 7.552265 3.644566 90 H 2.467298 9.266844 4.183768 91 H 2.918975 7.941005 5.306276 92 H 6.291295 3.501497 2.534433 93 H 7.648323 2.658235 3.339539 94 H 7.906595 4.289543 2.644919 95 H 4.288011 8.755884 11.515942 96 H 2.855686 7.669732 11.468637 97 H 2.733890 9.350356 10.854801 98 H 7.475670 2.484559 9.165573 99 H 6.350127 3.435055 8.141583 100 H 5.754076 2.672394 9.657969 101 H 1.944328 11.936749 10.684895 102 H 2.097013 10.844230 9.259325 103 H 1.235156 12.409839 9.106041 104 H 1.799088 13.768022 4.337104 105 H 2.903526 13.783806 2.919922 106 H 3.409961 14.545808 4.468892 107 H 7.431442 9.491262 2.277418 108 H 8.745528 10.166256 1.264475 109 H 7.036132 10.520325 0.856926 110 H 8.273749 12.400656 11.591712 111 H 8.807052 11.128770 12.729760 112 H 7.290165 12.040949 13.050831 113 H 5.695367 17.237307 9.685397 114 H 4.688258 15.849477 9.136332 115 H 6.109664 16.363159 8.169296 116 H 11.377207 17.121343 11.798354 117 H 12.937537 16.480711 11.184045 118 H 11.666769 15.348749 11.733883 119 H 11.867238 17.208790 5.079823 120 H 11.802697 17.673183 3.344378 121 H 13.209887 16.744939 3.983290 122 H 4.845204 15.944341 3.583539 123 H 6.020553 14.832223 2.804038 124 H 6.267955 16.614609 2.730604 125 H 10.946527 11.073745 1.348807 126 H 12.123290 12.372122 0.962397 127 H 11.019489 12.545139 2.366246 128 H 16.951218 14.360487 3.173435 129 H 17.348754 13.535223 4.720130 130 H 17.428182 15.323872 4.613132 131 H 14.544805 16.354700 9.483900 132 H 16.336563 16.386258 9.375595 133 H 15.547138 15.963666 10.930868 134 H 11.443848 10.334913 12.802496 135 H 12.999941 11.159852 13.154050 136 H 12.825724 10.140352 11.681983 137 H 17.691608 11.614360 9.489278 138 H 17.455990 10.178973 8.438536 139 H 18.371985 10.021359 9.978166 140 H 14.062337 4.077515 11.024023 141 H 13.759137 5.719217 11.668545 142 H 15.424232 5.038025 11.686649 143 H 15.344282 4.866856 5.110468 144 H 15.893411 4.773725 3.399829 145 H 14.344931 3.998933 3.899391 146 H 17.975344 11.549116 3.910258 147 H 16.389152 11.250240 3.118438 148 H 17.719732 10.045978 2.973057 149 H 11.854900 7.994865 2.318531 150 H 10.633410 8.780955 1.273164 151 H 11.206324 7.126946 0.885298 152 H 9.418378 2.045712 4.528421 153 H 10.880165 1.005371 4.507214 154 H 10.406860 1.914098 3.031696 155 H 13.125411 2.728741 9.465492 156 H 12.204059 1.203768 9.274129 157 H 12.185428 2.059681 10.851028 158 H 9.439427 8.451567 12.742075 159 H 9.375237 6.688689 13.083301 160 H 8.618022 7.351245 11.593883 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.392E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Angle 34 46 24 was skipped Warning: error in makebpr Warning: Backtransformation failed Message: New Coordinates will be constructed scale atom vdw radii 1.50000000000000 4 Message: Number degrees of freedom was redefined 477 Schmidt-Orthogonalized Set of 471 Active and 6 Constraint Vectors *** OPTIMIZATION USES DELOCALIZED INTERNALS *** The preliminary size of active space is : 471 There are : 477 degrees of freedom There are likely: 2246 primitive internals Geometry optimization: predicted energy change is -0.135E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.012781 Norm of Displacement of Cartesian Coordinates: 0.034871 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 117 -18979.0228095 -0.0000337 0.000507 0.006834 Step 117 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.336842E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.506886E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.683418E-02 | 0.944863E-02 | au | Yes | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627787Ha -20.4453768Ha 1.47E-02 51.4m 1 Ef -18978.620785Ha -20.4383753Ha 1.15E-02 51.4m 2 Ef -18978.628617Ha -20.4462070Ha 2.51E-03 51.4m 3 Ef -18978.627907Ha -20.4454968Ha 1.22E-03 51.5m 4 Ef -18978.627802Ha -20.4453915Ha 8.43E-04 51.5m 5 Ef -18978.627763Ha -20.4453532Ha 5.83E-04 51.5m 6 Ef -18978.627761Ha -20.4453512Ha 9.13E-05 51.5m 7 Ef -18978.627782Ha -20.4453722Ha 3.81E-05 51.5m 8 Ef -18978.627786Ha -20.4453762Ha 1.84E-05 51.6m 9 Ef -18978.627788Ha -20.4453776Ha 1.07E-05 51.6m 10 Ef -18978.627789Ha -20.4453790Ha 4.72E-06 51.6m 11 Ef -18978.627790Ha -20.4453799Ha 2.19E-06 51.6m 12 Ef -18978.627790Ha -20.4453804Ha 9.28E-07 51.6m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17066Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11475Ha -3.123eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.730574 18.602511 17.792573 -0.000194 -0.000149 -0.000020 df S 13.184836 19.507973 21.510650 0.000078 -0.000321 -0.000136 df Au 16.891932 21.137244 8.947900 -0.000686 -0.000153 -0.000165 df S 14.818765 22.460025 5.068517 0.000599 0.000098 0.000134 df Au 18.019739 24.249281 13.445915 0.000988 -0.000575 -0.000744 df Au 21.975514 26.927893 15.863673 -0.000370 -0.001660 0.001091 df Au 13.366890 25.558239 10.976589 0.000119 -0.001231 -0.000151 df Au 14.642660 15.400894 13.339051 -0.000094 0.000312 0.000020 df Au 10.267082 17.597037 15.525532 0.000711 0.000624 0.000401 df Au 15.908505 10.743383 10.899801 0.001711 0.001319 -0.000358 df Au 23.405703 22.485756 13.592809 0.000145 0.000468 -0.000486 df Au 27.002805 20.149320 16.606115 0.001862 -0.000696 -0.000880 df Au 21.879518 26.325565 10.476801 -0.000264 0.001348 0.000207 df Au 27.584713 20.438070 11.325295 -0.001686 0.000660 -0.000193 df Au 13.607211 20.935672 13.344186 0.000734 -0.000232 -0.000354 df S 7.191933 14.880043 17.508926 -0.000761 0.000108 -0.000481 df S 31.570235 18.776706 9.771842 -0.000236 -0.000402 0.000188 df Au 24.060840 16.989045 13.575526 -0.000162 0.000194 -0.000169 df Au 20.155741 21.627630 17.897253 0.000064 0.000162 0.000130 df S 22.131072 23.289858 21.689333 -0.000264 0.000425 -0.000250 df Au 22.034992 19.567406 9.085275 0.000105 -0.000069 -0.000428 df S 24.320436 20.744334 5.274701 -0.000053 0.000065 0.000101 df Au 24.202730 12.110791 15.772549 -0.001628 0.001368 0.000828 df S 21.369157 28.959058 6.812989 -0.000062 -0.000341 0.000055 df S 21.126633 30.869348 18.005888 -0.000189 0.000590 -0.000992 df Au 19.724529 13.197119 13.436585 -0.000017 -0.000262 -0.000103 df S 28.050770 10.850197 17.868414 0.000494 -0.000158 -0.000547 df Au 23.894421 12.755653 10.387698 0.001388 -0.000948 -0.000222 df S 26.640090 12.040507 6.835285 0.000194 0.000090 0.000038 df S 30.238670 19.246393 19.701995 0.000199 -0.000189 0.000369 df Au 15.849095 11.149086 16.243726 -0.001195 -0.001473 -0.000039 df S 13.377766 8.749705 19.217847 -0.000128 -0.000293 -0.000502 df S 12.606587 8.194111 9.016629 -0.000534 -0.000266 0.000367 df S 12.917481 29.799387 9.308297 0.000239 -0.000167 0.000308 df Au 20.571132 16.274126 17.875406 0.000238 0.000042 0.000281 df S 20.917868 13.675260 21.644571 0.000222 0.000140 -0.000247 df Au 18.090173 15.923651 8.947734 0.000104 -0.000355 -0.000036 df S 18.097391 13.484169 5.041834 -0.000336 0.000167 -0.000284 df Au 13.653558 25.259168 16.282568 -0.001383 0.002036 -0.000434 df Au 11.060352 17.701983 10.190445 -0.001195 -0.000711 -0.000113 df S 8.723798 15.841110 6.765251 -0.000017 -0.000026 0.000258 df S 12.667581 28.536978 19.277396 0.000127 -0.000084 -0.000296 df Au 10.332988 11.846790 18.314222 0.001042 0.000248 0.000911 df Au 10.707692 12.049289 7.912103 0.000250 0.000070 -0.000456 df Au 16.905826 29.664359 18.615554 0.000569 -0.000593 0.001234 df Au 17.146404 29.372099 8.063738 -0.000059 0.000420 -0.000286 df Au 29.101370 15.074051 18.700411 -0.000704 0.000272 0.000380 df Au 29.069393 15.418629 8.324194 -0.000031 0.000129 -0.000199 df Au 19.902415 9.968227 7.089372 0.000504 0.000131 -0.000007 df S 21.736091 6.286512 8.796248 -0.000376 -0.000037 0.000098 df Au 20.931170 6.520009 13.152044 0.000170 -0.000007 -0.000051 df Au 20.494991 9.865475 19.375065 -0.000527 0.000054 0.000216 df S 20.233001 5.836964 17.474923 0.000341 -0.000268 -0.000091 df Au 26.440054 24.090206 7.294782 -0.000106 0.000103 0.000020 df S 28.610341 27.585726 8.988164 0.000085 0.000096 0.000053 df Au 28.670255 26.795868 13.355619 0.000116 -0.000155 -0.000043 df Au 25.708824 24.843542 19.535826 0.000544 -0.000736 0.000432 df S 29.363349 26.671416 17.735476 -0.000410 0.000292 -0.000159 df Au 10.815048 22.641269 6.999150 -0.000130 -0.000348 0.000011 df S 6.653056 22.867564 8.580264 -0.000000 0.000062 -0.000014 df Au 7.168668 23.377967 12.955483 0.000067 0.000356 -0.000044 df Au 10.139543 21.816692 19.215449 0.000244 0.000588 0.000150 df S 6.834431 24.135151 17.312425 -0.000149 -0.000480 -0.000013 df Au 18.918965 18.851767 13.433503 -0.000131 0.000270 0.001950 df C 5.500236 15.621026 8.052364 -0.000030 0.000014 -0.000057 df C 13.584301 6.870028 5.955276 -0.000130 0.000183 0.000035 df C 6.409584 16.021266 20.700247 0.000057 -0.000012 -0.000097 df C 12.488492 5.966280 17.330225 0.000026 0.000163 0.000051 df C 3.905252 22.462731 18.132164 -0.000068 -0.000085 -0.000051 df C 5.377424 25.937954 7.585799 0.000105 0.000052 -0.000057 df C 14.636629 19.562770 3.164113 0.000002 -0.000169 0.000105 df C 14.995206 21.946171 23.193277 0.000070 -0.000126 0.000049 df C 10.779833 30.732666 17.350037 -0.000043 -0.000026 0.000073 df C 22.407242 30.814963 21.239810 -0.000095 0.000184 0.000071 df C 22.918612 31.950415 7.676484 0.000098 0.000027 -0.000036 df C 11.152606 29.815283 6.312602 0.000062 -0.000046 -0.000072 df C 21.936650 22.371113 3.346707 -0.000079 -0.000323 0.000002 df C 31.939023 27.258472 8.064954 -0.000000 0.000024 -0.000060 df C 29.240260 30.033439 18.592503 -0.000119 0.000060 0.000055 df C 23.275393 20.470384 23.360943 0.000120 0.000003 -0.000262 df C 33.144822 19.896001 17.902493 -0.000084 -0.000033 -0.000002 df C 27.355482 9.609845 21.042550 -0.000001 0.000211 0.000018 df C 28.388852 9.157658 7.681439 0.000101 -0.000134 -0.000013 df C 32.582815 20.379991 6.855836 -0.000063 0.000041 0.000061 df C 20.731302 14.791286 3.202409 0.000010 -0.000052 0.000173 df C 19.709919 3.651090 7.799539 0.000040 -0.000103 -0.000008 df C 23.094592 4.134686 18.447404 -0.000215 0.000175 0.000047 df C 17.860863 14.076475 23.237678 0.000106 -0.000011 -0.000087 df H 4.437798 14.272126 6.889789 0.000016 0.000021 0.000003 df H 4.661844 17.512229 7.908170 0.000024 0.000007 0.000027 df H 5.517093 15.007445 10.029285 0.000011 -0.000033 -0.000006 df H 11.889230 6.616636 4.788619 0.000022 -0.000049 0.000018 df H 14.453123 5.022911 6.312021 0.000022 -0.000017 -0.000032 df H 14.941846 8.104901 4.996765 0.000053 -0.000026 0.000018 df H 8.105992 16.545335 21.760584 0.000022 -0.000007 0.000033 df H 5.399455 14.493067 21.672977 -0.000064 0.000005 -0.000007 df H 5.168522 17.669328 20.512745 0.000018 -0.000008 0.000018 df H 14.125920 4.694086 17.323815 0.000022 -0.000007 -0.000038 df H 11.998986 6.489741 15.387765 -0.000017 -0.000028 -0.000021 df H 10.872701 5.050235 18.254367 0.000005 -0.000041 0.000013 df H 3.675046 22.556835 20.190991 -0.000022 0.000076 -0.000015 df H 3.963365 20.494840 17.495414 0.000040 -0.000006 0.000053 df H 2.335366 23.453795 17.207741 0.000006 -0.000034 -0.000019 df H 3.397438 26.014806 8.197123 -0.000000 0.000027 0.000037 df H 5.484593 26.047130 5.518935 -0.000050 -0.000028 0.000035 df H 6.440820 27.486292 8.446304 -0.000005 -0.000024 0.000014 df H 14.042851 17.938310 4.299042 -0.000024 0.000024 -0.000032 df H 16.525781 19.215405 2.385778 -0.000018 0.000038 -0.000047 df H 13.294983 19.885180 1.616412 0.000006 0.000014 -0.000041 df H 15.636751 23.433310 21.906480 -0.000050 0.000025 0.000032 df H 16.641768 21.028582 24.057282 -0.000006 0.000023 -0.000051 df H 13.776497 22.753578 24.663643 -0.000028 0.000045 -0.000035 df H 10.763517 32.574930 18.301944 0.000049 0.000023 -0.000025 df H 8.860399 29.952980 17.263278 0.000008 0.000004 0.000021 df H 11.547861 30.922982 15.437256 -0.000017 -0.000015 -0.000028 df H 21.502588 32.353574 22.295207 -0.000029 -0.000055 -0.000025 df H 24.449690 31.143778 21.131743 0.000044 -0.000076 0.000007 df H 22.048450 29.003731 22.171626 0.000067 -0.000033 -0.000012 df H 22.427521 32.517454 9.605263 -0.000024 0.000002 -0.000014 df H 22.304407 33.399736 6.326793 -0.000026 -0.000004 0.000011 df H 24.963447 31.643416 7.530742 0.000006 0.000008 -0.000003 df H 9.155327 30.125585 6.769155 -0.000015 0.000065 -0.000003 df H 11.378069 28.022463 5.300561 -0.000065 -0.000015 0.000031 df H 11.844468 31.390391 5.155920 -0.000026 -0.000004 0.000034 df H 20.688384 20.922210 2.548922 -0.000014 0.000030 0.000013 df H 22.910035 23.376564 1.817055 -0.000005 0.000130 0.000046 df H 20.822625 23.703220 4.470665 0.000075 0.000127 -0.000037 df H 32.030714 27.137353 5.997853 -0.000018 -0.000055 0.000002 df H 32.781102 25.576470 8.920248 0.000018 0.000038 0.000036 df H 32.933626 28.956308 8.718744 -0.000051 0.000035 -0.000048 df H 27.488325 30.907980 17.922292 0.000022 -0.000027 0.000027 df H 30.874487 30.965116 17.718560 0.000002 0.000031 -0.000052 df H 29.380623 30.168194 20.657129 0.000115 -0.000021 -0.000013 df H 21.626652 19.529837 24.195330 -0.000004 0.000013 0.000054 df H 24.567089 21.090911 24.858514 -0.000054 0.000005 0.000095 df H 24.238336 19.163505 22.077994 -0.000035 -0.000024 0.000006 df H 33.431624 21.949731 17.933523 0.000032 -0.000001 0.000005 df H 32.989506 19.237726 15.946467 0.000001 0.000012 0.000007 df H 34.718660 18.939874 18.857349 0.000021 -0.000027 -0.000032 df H 26.574208 7.703364 20.830489 -0.000034 -0.000050 0.000006 df H 26.000350 10.805167 22.049755 0.000006 -0.000010 -0.000010 df H 29.146945 9.519622 22.083896 0.000036 -0.000112 -0.000033 df H 28.996317 9.198747 9.659155 -0.000012 0.000016 -0.000007 df H 30.034924 9.021704 6.427012 -0.000029 0.000018 0.000001 df H 27.109105 7.557041 7.370791 -0.000018 0.000024 0.000009 df H 33.969416 21.825031 7.390353 0.000050 -0.000001 -0.000032 df H 30.972804 21.260299 5.892433 -0.000004 0.000004 -0.000017 df H 33.487228 18.984364 5.618654 0.000017 -0.000005 -0.000027 df H 22.403229 15.109051 4.376448 -0.000026 -0.000013 -0.000047 df H 20.092580 16.592435 2.401245 0.000034 0.000028 0.000040 df H 21.175193 13.466117 1.670550 -0.000013 0.000023 -0.000056 df H 17.798577 3.867234 8.556500 -0.000018 0.000026 -0.000019 df H 20.560223 1.900451 8.515500 -0.000021 0.000029 0.000014 df H 19.665982 3.618522 5.727698 0.000002 0.000013 0.000000 df H 24.801316 5.160700 17.887361 0.000018 -0.000016 0.000017 df H 23.064027 2.276148 17.528627 -0.000003 0.000002 -0.000060 df H 23.025953 3.897511 20.506414 -0.000056 -0.000097 -0.000021 df H 17.837698 15.969888 24.080254 -0.000012 0.000004 -0.000001 df H 17.715554 12.638287 24.723955 -0.000020 0.000002 0.000007 df H 16.283478 13.891791 21.910570 -0.000002 0.000005 0.000001 df binding energy -20.8404204Ha -567.09693eV -13077.822kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7469318Ha Electrostatic = 0.6520958Ha Exchange-correlation = 7.3435333Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3950400Ha ===================== Total DFT-D energy = -18979.0228305Ha Total Energy Binding E Time Iter Ef -18979.022830Ha -20.8404204Ha 51.8m 14 Df binding energy extrapolated to T=0K -20.8404204 Ha -567.09693 eV Evaluating last optimization step: Predicted energy change = -0.135E-04 Ha Actual energy change = -0.210E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.324261 9.844025 9.415424 2 S 6.977115 10.323175 11.382946 3 Au 8.938825 11.185348 4.735025 4 S 7.841753 11.885333 2.682144 5 Au 9.535635 12.832167 7.115272 6 Au 11.628941 14.249627 8.394694 7 Au 7.073454 13.524837 5.808561 8 Au 7.748562 8.149802 7.058722 9 Au 5.433106 9.311951 8.215758 10 Au 8.418418 5.685154 5.767927 11 Au 12.385764 11.898950 7.193005 12 Au 14.289269 10.662561 8.787578 13 Au 11.578142 13.930889 5.544085 14 Au 14.597201 10.815361 5.993088 15 Au 7.200626 11.078680 7.061439 16 S 3.805807 7.874180 9.265325 17 S 16.706249 9.936205 5.171036 18 Au 12.732448 8.990215 7.183859 19 Au 10.665959 11.444849 9.470819 20 S 11.711259 12.324462 11.477501 21 Au 11.660415 10.354626 4.807721 22 S 12.869820 10.977429 2.791252 23 Au 12.807533 6.408755 8.346474 24 S 11.308071 15.324473 3.605279 25 S 11.179733 16.335355 9.528305 26 Au 10.437771 6.983614 7.110334 27 S 14.843828 5.741677 9.455557 28 Au 12.644383 6.750001 5.496933 29 S 14.097328 6.371562 3.617077 30 S 16.001615 10.184752 10.425847 31 Au 8.386980 5.899842 8.595810 32 S 7.079209 4.630145 10.169647 33 S 6.671118 4.336137 4.771395 34 S 6.835636 15.769157 4.925739 35 Au 10.885774 8.611897 9.459258 36 S 11.069259 7.236636 11.453814 37 Au 9.572907 8.426433 4.734937 38 S 9.576727 7.135515 2.668024 39 Au 7.225152 13.366576 8.616364 40 Au 5.852886 9.367486 5.392551 41 S 4.616435 8.382754 3.580017 42 S 6.703395 15.101119 10.201159 43 Au 5.467982 6.269051 9.691469 44 Au 5.666266 6.376209 4.186905 45 Au 8.946178 15.697703 9.850927 46 Au 9.073486 15.543045 4.267146 47 Au 15.399782 7.976844 9.895831 48 Au 15.382860 8.159187 4.404974 49 Au 10.531905 5.274958 3.751534 50 S 11.502244 3.326679 4.654774 51 Au 11.076298 3.450240 6.959762 52 Au 10.845482 5.220584 10.252843 53 S 10.706843 3.088788 9.247331 54 Au 13.991474 12.747988 3.860232 55 S 15.139940 14.597737 4.756332 56 Au 15.171645 14.179763 7.067489 57 Au 13.604524 13.146636 10.337914 58 S 15.538415 14.113906 9.385210 59 Au 5.723077 11.981244 3.703791 60 S 3.520646 12.100994 4.540480 61 Au 3.793496 12.371087 6.855746 62 Au 5.365615 11.544896 10.168378 63 S 3.616625 12.771772 9.161341 64 Au 10.011485 9.975926 7.108704 65 C 2.910600 8.266291 4.261127 66 C 7.188502 3.635462 3.151396 67 C 3.391806 8.478089 10.954099 68 C 6.608625 3.157219 9.170760 69 C 2.066570 11.886765 9.595128 70 C 2.845610 13.725774 4.014232 71 C 7.745370 10.352172 1.674376 72 C 7.935121 11.613413 12.273353 73 C 5.704442 16.263026 9.181244 74 C 11.857402 16.306576 11.239624 75 C 12.128007 16.907431 4.062220 76 C 5.901705 15.777568 3.340485 77 C 11.608375 11.838283 1.771001 78 C 16.901403 14.424562 4.267790 79 C 15.473279 15.893012 9.838729 80 C 12.316808 10.832461 12.362079 81 C 17.539485 10.528510 9.473591 82 C 14.475898 5.085311 11.135238 83 C 15.022734 4.846024 4.064843 84 C 17.242083 10.784627 3.627952 85 C 10.970532 7.827212 1.694642 86 C 10.430040 1.932074 4.127338 87 C 12.221132 2.187981 9.761946 88 C 9.451562 7.448950 12.296850 89 H 2.348382 7.552484 3.645919 90 H 2.466942 9.267073 4.184823 91 H 2.919520 7.941598 5.307269 92 H 6.291510 3.501373 2.534028 93 H 7.648263 2.658010 3.340178 94 H 7.906884 4.288929 2.644174 95 H 4.289506 8.755414 11.515205 96 H 2.857269 7.669401 11.468845 97 H 2.735064 9.350206 10.854877 98 H 7.475115 2.484003 9.167368 99 H 6.349590 3.434223 8.142854 100 H 5.753585 2.672469 9.659795 101 H 1.944751 11.936563 10.684612 102 H 2.097322 10.845402 9.258175 103 H 1.235823 12.411214 9.105944 104 H 1.797847 13.766442 4.337731 105 H 2.902322 13.783547 2.920495 106 H 3.408335 14.545119 4.469592 107 H 7.431157 9.492545 2.274955 108 H 8.745067 10.168355 1.262499 109 H 7.035402 10.522784 0.855368 110 H 8.274613 12.400374 11.592410 111 H 8.806445 11.127847 12.730566 112 H 7.290208 12.040675 13.051438 113 H 5.695808 17.237910 9.684972 114 H 4.688721 15.850434 9.135333 115 H 6.110865 16.363737 8.169044 116 H 11.378679 17.120774 11.798116 117 H 12.938219 16.480577 11.182437 118 H 11.667537 15.348114 11.732719 119 H 11.868133 17.207496 5.082886 120 H 11.802984 17.674379 3.347995 121 H 13.210087 16.744975 3.985097 122 H 4.844791 15.941773 3.582083 123 H 6.021015 14.828849 2.804936 124 H 6.267822 16.611080 2.728395 125 H 10.947821 11.071557 1.348832 126 H 12.123469 12.370345 0.961544 127 H 11.018859 12.543204 2.365774 128 H 16.949924 14.360469 3.173927 129 H 17.347012 13.534485 4.720392 130 H 17.427724 15.323018 4.613761 131 H 14.546195 16.355799 9.484068 132 H 16.338075 16.386034 9.376258 133 H 15.547556 15.964321 10.931282 134 H 11.444331 10.334745 12.803617 135 H 13.000344 11.160829 13.154559 136 H 12.826375 10.140890 11.683172 137 H 17.691254 11.615297 9.490012 138 H 17.457295 10.180166 8.438507 139 H 18.372324 10.022550 9.978880 140 H 14.062465 4.076445 11.023020 141 H 13.758793 5.717848 11.668228 142 H 15.423899 5.037567 11.686294 143 H 15.344190 4.867767 5.111404 144 H 15.893797 4.774080 3.401028 145 H 14.345520 3.999014 3.900455 146 H 17.975841 11.549309 3.910807 147 H 16.390102 11.250466 3.118141 148 H 17.720678 10.046093 2.973263 149 H 11.855278 7.995365 2.315917 150 H 10.632535 8.780338 1.270684 151 H 11.205429 7.125962 0.884017 152 H 9.418601 2.046452 4.527905 153 H 10.880002 1.005676 4.506209 154 H 10.406790 1.914840 3.030967 155 H 13.124291 2.730925 9.465584 156 H 12.204957 1.204486 9.275750 157 H 12.184810 2.062474 10.851527 158 H 9.439303 8.450901 12.742721 159 H 9.374668 6.687894 13.083354 160 H 8.616845 7.351219 11.594574 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.327E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.042198 Norm of Displacement of Cartesian Coordinates: 0.093412 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 118 -18979.0228305 -0.0000210 0.000395 0.021477 Step 118 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.209520E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.394560E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.214771E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627808Ha -20.4453984Ha 1.47E-02 51.8m 1 Ef -18978.620855Ha -20.4384451Ha 1.15E-02 51.8m 2 Ef -18978.628689Ha -20.4462788Ha 2.51E-03 51.9m 3 Ef -18978.627978Ha -20.4455680Ha 1.22E-03 51.9m 4 Ef -18978.627872Ha -20.4454624Ha 8.44E-04 51.9m 5 Ef -18978.627833Ha -20.4454230Ha 5.75E-04 51.9m 6 Ef -18978.627832Ha -20.4454217Ha 9.14E-05 51.9m 7 Ef -18978.627853Ha -20.4454427Ha 3.81E-05 51.9m 8 Ef -18978.627857Ha -20.4454467Ha 1.85E-05 52.0m 9 Ef -18978.627858Ha -20.4454481Ha 1.07E-05 52.0m 10 Ef -18978.627859Ha -20.4454493Ha 5.69E-06 52.0m 11 Ef -18978.627860Ha -20.4454502Ha 2.43E-06 52.0m 12 Ef -18978.627861Ha -20.4454508Ha 1.03E-06 52.0m 13 Ef -18978.627861Ha -20.4454509Ha 6.15E-07 52.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17065Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11476Ha -3.123eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729229 18.603646 17.792083 -0.000186 -0.000111 -0.000101 df S 13.182059 19.508527 21.511062 -0.000064 -0.000291 -0.000106 df Au 16.891682 21.140906 8.947993 -0.000606 -0.000054 0.000008 df S 14.814473 22.462782 5.066463 0.000395 -0.000056 -0.000032 df Au 18.017858 24.250278 13.446541 0.000834 -0.000544 -0.000699 df Au 21.976209 26.928264 15.861946 -0.000366 -0.001660 0.001057 df Au 13.364774 25.558254 10.975472 0.000119 -0.001207 -0.000212 df Au 14.642377 15.401239 13.338233 -0.000095 0.000347 0.000034 df Au 10.268418 17.597567 15.524365 0.000811 0.000654 0.000346 df Au 15.907278 10.744638 10.897022 0.001566 0.001221 -0.000500 df Au 23.404759 22.485759 13.593758 0.000071 0.000523 -0.000416 df Au 27.003066 20.152071 16.607623 0.001938 -0.000613 -0.000671 df Au 21.879998 26.326365 10.477034 -0.000242 0.001498 0.000187 df Au 27.585785 20.439776 11.325565 -0.001652 0.000706 -0.000259 df Au 13.606287 20.936662 13.344283 0.000696 -0.000230 -0.000292 df S 7.193782 14.879591 17.507568 -0.000408 -0.000235 -0.000515 df S 31.573046 18.780466 9.771736 -0.000082 -0.000205 0.000134 df Au 24.060670 16.989504 13.575184 -0.000262 0.000122 -0.000237 df Au 20.154597 21.626783 17.896537 -0.000003 0.000187 0.000043 df S 22.131890 23.286986 21.689365 -0.000225 0.000357 -0.000266 df Au 22.033714 19.567710 9.086218 0.000036 -0.000102 -0.000362 df S 24.323706 20.739894 5.275596 -0.000030 0.000044 0.000052 df Au 24.201637 12.109842 15.771190 -0.001674 0.001361 0.000784 df S 21.368429 28.965247 6.817241 -0.000216 0.000037 0.000012 df S 21.126844 30.870045 18.001724 -0.000080 0.000633 -0.000967 df Au 19.724045 13.197605 13.435076 0.000022 -0.000173 -0.000086 df S 28.049669 10.847721 17.867650 0.000531 -0.000152 -0.000530 df Au 23.894940 12.755931 10.387433 0.001460 -0.000980 -0.000286 df S 26.640953 12.040912 6.836960 0.000078 -0.000072 0.000047 df S 30.240083 19.245278 19.697788 0.000157 -0.000075 0.000268 df Au 15.850195 11.149740 16.244317 -0.000995 -0.001381 0.000009 df S 13.374433 8.752249 19.219433 -0.000188 -0.000324 -0.000464 df S 12.607009 8.199462 9.012010 -0.000478 -0.000017 0.000387 df S 12.914931 29.798306 9.303433 0.000405 -0.000001 -0.000025 df Au 20.568785 16.271557 17.873253 0.000242 0.000012 0.000129 df S 20.913564 13.669954 21.642799 0.000287 -0.000062 -0.000263 df Au 18.090662 15.924201 8.948283 0.000111 -0.000446 0.000086 df S 18.101262 13.484660 5.042568 -0.000183 0.000091 -0.000168 df Au 13.654283 25.259432 16.282325 -0.001294 0.001954 -0.000482 df Au 11.059160 17.703307 10.190201 -0.001251 -0.000687 -0.000057 df S 8.721052 15.844510 6.764205 0.000083 -0.000017 0.000140 df S 12.666490 28.539703 19.275244 0.000130 -0.000074 -0.000231 df Au 10.327007 11.847740 18.316888 0.000560 0.000663 0.000968 df Au 10.705514 12.052662 7.908773 0.000184 0.000041 -0.000356 df Au 16.905005 29.662984 18.610640 0.000371 -0.000668 0.001134 df Au 17.146844 29.355769 8.076632 -0.000014 -0.000148 0.000059 df Au 29.102461 15.070837 18.699832 -0.000775 0.000119 0.000423 df Au 29.069860 15.421266 8.325876 -0.000053 0.000102 -0.000174 df Au 19.905773 9.969082 7.089762 0.000423 0.000163 0.000018 df S 21.739695 6.285393 8.792628 -0.000264 -0.000065 0.000009 df Au 20.930735 6.516389 13.148343 0.000114 -0.000046 -0.000024 df Au 20.490149 9.863331 19.369803 -0.000520 -0.000028 0.000116 df S 20.228746 5.836226 17.470912 0.000092 0.000079 -0.000055 df Au 26.438639 24.088272 7.295084 -0.000055 0.000076 0.000009 df S 28.604228 27.585878 8.989324 -0.000065 0.000043 0.000038 df Au 28.668832 26.798576 13.357043 0.000172 -0.000132 -0.000045 df Au 25.709511 24.843464 19.535764 0.000574 -0.000741 0.000381 df S 29.364234 26.673441 17.736383 -0.000405 0.000395 -0.000169 df Au 10.812581 22.640428 7.000078 -0.000046 -0.000319 0.000032 df S 6.650391 22.863205 8.582468 0.000006 -0.000034 0.000014 df Au 7.167136 23.377329 12.956753 0.000027 0.000350 -0.000057 df Au 10.140297 21.818262 19.213779 0.000278 0.000545 0.000117 df S 6.835889 24.138943 17.312915 -0.000148 -0.000462 -0.000048 df Au 18.918217 18.851720 13.433037 -0.000091 0.000179 0.001928 df C 5.499653 15.622432 8.057195 0.000065 0.000049 0.000023 df C 13.586269 6.869930 5.952710 0.000101 -0.000057 -0.000022 df C 6.413412 16.022818 20.699153 0.000124 -0.000069 0.000061 df C 12.484762 5.964079 17.337720 -0.000024 -0.000107 -0.000041 df C 3.907132 22.466970 18.133951 0.000055 0.000076 0.000010 df C 5.371623 25.933359 7.590439 -0.000056 -0.000071 0.000088 df C 14.634354 19.570441 3.155984 -0.000046 0.000072 -0.000164 df C 14.993819 21.944592 23.195845 -0.000096 0.000053 -0.000035 df C 10.783487 30.736665 17.344412 0.000059 0.000081 -0.000037 df C 22.410227 30.814304 21.234209 0.000093 -0.000132 -0.000040 df C 22.914471 31.954426 7.691888 0.000103 -0.000095 -0.000022 df C 11.155700 29.807033 6.304976 -0.000182 0.000054 0.000196 df C 21.940072 22.363095 3.344057 0.000045 0.000193 0.000009 df C 31.933033 27.257311 8.066722 -0.000060 -0.000032 0.000023 df C 29.244903 30.035019 18.593614 0.000169 -0.000013 -0.000053 df C 23.276186 20.469215 23.364747 -0.000053 -0.000012 0.000165 df C 33.147557 19.900365 17.901724 0.000107 0.000014 0.000024 df C 27.354748 9.604489 21.040886 0.000011 -0.000172 -0.000016 df C 28.391038 9.160909 7.687105 -0.000083 0.000060 0.000009 df C 32.587213 20.381458 6.855239 0.000101 0.000008 -0.000088 df C 20.730539 14.790213 3.194329 -0.000046 0.000028 -0.000141 df C 19.710232 3.653019 7.795362 -0.000027 0.000102 0.000009 df C 23.093666 4.138321 18.447634 -0.000021 -0.000021 -0.000101 df C 17.857100 14.072569 23.238562 -0.000047 0.000006 0.000024 df H 4.435778 14.272325 6.896897 -0.000041 -0.000012 -0.000032 df H 4.658824 17.512594 7.913643 -0.000005 -0.000020 0.000028 df H 5.519692 15.009896 10.034464 -0.000017 -0.000017 0.000022 df H 11.891021 6.617477 4.785734 -0.000037 0.000035 -0.000033 df H 14.453166 5.022993 6.314163 0.000006 0.000002 0.000044 df H 14.943887 8.103364 4.992643 -0.000038 -0.000002 -0.000012 df H 8.111013 16.547534 21.756583 -0.000046 -0.000072 -0.000042 df H 5.405842 14.494631 21.674095 0.000026 0.000019 -0.000029 df H 5.172032 17.670775 20.511035 0.000008 0.000061 -0.000030 df H 14.121798 4.691631 17.335166 -0.000002 0.000016 -0.000005 df H 11.996060 6.485168 15.394594 -0.000003 0.000033 0.000043 df H 10.868381 5.051645 18.263938 0.000045 0.000004 0.000024 df H 3.678231 22.555096 20.193299 -0.000050 -0.000044 0.000020 df H 3.962965 20.500301 17.492671 0.000010 -0.000035 0.000028 df H 2.336922 23.460525 17.212558 0.000001 -0.000034 -0.000070 df H 3.391441 26.007644 8.201009 0.000030 0.000023 0.000033 df H 5.480187 26.046017 5.523555 -0.000001 0.000053 -0.000031 df H 6.433371 27.482569 8.452105 0.000029 0.000050 -0.000022 df H 14.042981 17.943497 4.289000 0.000002 0.000014 0.000033 df H 16.523934 19.225243 2.377612 0.000018 -0.000011 0.000021 df H 13.291333 19.894522 1.610135 0.000005 0.000020 0.000039 df H 15.639641 23.430918 21.910004 0.000053 0.000028 -0.000034 df H 16.638035 21.023568 24.061568 0.000029 -0.000028 0.000046 df H 13.775820 22.751359 24.667096 0.000023 -0.000049 0.000048 df H 10.765838 32.578613 18.296703 0.000005 -0.000019 -0.000021 df H 8.863532 29.958386 17.254191 -0.000024 0.000004 0.000059 df H 11.555522 30.926224 15.433387 -0.000010 -0.000050 0.000045 df H 21.507949 32.353785 22.291131 0.000021 0.000041 0.000049 df H 24.451924 31.145266 21.123702 -0.000053 0.000079 -0.000008 df H 22.050582 29.003640 22.166580 -0.000040 -0.000001 -0.000009 df H 22.424921 32.513294 9.623488 0.000019 -0.000025 0.000006 df H 22.298999 33.408884 6.348270 0.000004 0.000006 -0.000029 df H 24.959389 31.649475 7.543529 -0.000008 0.000017 -0.000012 df H 9.157170 30.115747 6.756295 0.000004 0.000035 -0.000035 df H 11.386260 28.011836 5.298015 0.000014 -0.000063 0.000021 df H 11.849649 31.378972 5.144798 0.000056 -0.000017 -0.000063 df H 20.696264 20.909144 2.548062 0.000035 -0.000027 0.000034 df H 22.912922 23.364755 1.811947 -0.000012 -0.000095 -0.000031 df H 20.820383 23.691403 4.466611 -0.000032 -0.000069 0.000045 df H 32.024994 27.139563 5.999377 -0.000013 -0.000022 -0.000013 df H 32.772790 25.572910 8.919476 0.000011 0.000045 0.000035 df H 32.930962 28.952435 8.722721 0.000024 0.000033 -0.000080 df H 27.494960 30.912381 17.921034 -0.000065 0.000011 0.000069 df H 30.881914 30.963877 17.722690 -0.000056 -0.000031 -0.000028 df H 29.380169 30.170334 20.658624 0.000019 0.000024 0.000011 df H 21.628289 19.527255 24.198750 0.000010 -0.000039 -0.000016 df H 24.569817 21.091716 24.859368 0.000010 -0.000015 -0.000081 df H 24.240611 19.163503 22.081632 0.000020 0.000049 -0.000009 df H 33.429714 21.954653 17.935239 -0.000011 -0.000010 0.000009 df H 32.995988 19.243595 15.944714 -0.000004 0.000023 -0.000052 df H 34.721103 18.946486 18.858999 -0.000023 -0.000008 -0.000009 df H 26.576037 7.697671 20.827561 -0.000031 0.000085 -0.000028 df H 25.998388 10.798543 22.048233 0.000055 0.000044 0.000048 df H 29.145557 9.518855 22.083371 -0.000031 0.000026 -0.000027 df H 28.997696 9.203877 9.665108 0.000017 -0.000005 0.000001 df H 30.038669 9.024535 6.434324 0.000039 -0.000019 -0.000023 df H 27.114172 7.557731 7.377179 0.000014 -0.000041 0.000012 df H 33.972041 21.827026 7.391968 -0.000056 -0.000044 0.000050 df H 30.977550 21.261127 5.890915 0.000009 -0.000003 0.000032 df H 33.492473 18.985147 5.619891 -0.000044 0.000015 0.000025 df H 22.404671 15.111648 4.365172 0.000093 -0.000020 0.000058 df H 20.088135 16.588374 2.389434 0.000007 0.000026 0.000023 df H 21.172022 13.460493 1.665994 -0.000046 0.000008 0.000008 df H 17.799692 3.869461 8.554150 -0.000008 -0.000016 -0.000013 df H 20.559446 1.900671 8.509173 -0.000003 -0.000040 0.000033 df H 19.664645 3.621288 5.723514 0.000012 -0.000016 -0.000003 df H 24.797803 5.166846 17.885130 -0.000048 0.000013 0.000081 df H 23.067018 2.276575 17.535717 0.000061 -0.000012 0.000012 df H 23.025319 3.909236 20.507773 -0.000025 -0.000045 0.000046 df H 17.836734 15.965465 24.082326 0.000011 0.000014 0.000005 df H 17.712606 12.633304 24.723743 0.000007 0.000009 -0.000012 df H 16.278491 13.889992 21.912548 -0.000024 0.000001 0.000001 df binding energy -20.8404533Ha -567.09783eV -13077.843kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7436543Ha Electrostatic = 0.6487527Ha Exchange-correlation = 7.3435283Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3950023Ha ===================== Total DFT-D energy = -18979.0228633Ha Total Energy Binding E Time Iter Ef -18979.022863Ha -20.8404533Ha 52.2m 15 Df binding energy extrapolated to T=0K -20.8404533 Ha -567.09783 eV Evaluating last optimization step: Predicted energy change = -0.327E-04 Ha Actual energy change = -0.329E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323549 9.844626 9.415165 2 S 6.975645 10.323468 11.383164 3 Au 8.938693 11.187286 4.735074 4 S 7.839481 11.886792 2.681057 5 Au 9.534640 12.832694 7.115603 6 Au 11.629309 14.249824 8.393780 7 Au 7.072334 13.524846 5.807970 8 Au 7.748412 8.149985 7.058289 9 Au 5.433813 9.312231 8.215140 10 Au 8.417769 5.685818 5.766456 11 Au 12.385265 11.898951 7.193507 12 Au 14.289407 10.664016 8.788376 13 Au 11.578396 13.931313 5.544207 14 Au 14.597769 10.816264 5.993231 15 Au 7.200137 11.079204 7.061491 16 S 3.806785 7.873941 9.264606 17 S 16.707737 9.938195 5.170980 18 Au 12.732358 8.990458 7.183678 19 Au 10.665353 11.444401 9.470439 20 S 11.711692 12.322942 11.477518 21 Au 11.659739 10.354786 4.808220 22 S 12.871551 10.975079 2.791725 23 Au 12.806955 6.408253 8.345754 24 S 11.307686 15.327749 3.607529 25 S 11.179844 16.335724 9.526102 26 Au 10.437515 6.983872 7.109536 27 S 14.843246 5.740367 9.455153 28 Au 12.644658 6.750148 5.496793 29 S 14.097785 6.371776 3.617963 30 S 16.002363 10.184162 10.423621 31 Au 8.387562 5.900189 8.596122 32 S 7.077445 4.631491 10.170486 33 S 6.671342 4.338968 4.768950 34 S 6.834287 15.768584 4.923165 35 Au 10.884532 8.610537 9.458118 36 S 11.066981 7.233828 11.452876 37 Au 9.573166 8.426724 4.735227 38 S 9.578775 7.135775 2.668412 39 Au 7.225535 13.366716 8.616235 40 Au 5.852256 9.368187 5.392422 41 S 4.614982 8.384554 3.579463 42 S 6.702818 15.102560 10.200020 43 Au 5.464817 6.269554 9.692880 44 Au 5.665114 6.377994 4.185142 45 Au 8.945743 15.696975 9.848327 46 Au 9.073719 15.534404 4.273969 47 Au 15.400359 7.975144 9.895525 48 Au 15.383108 8.160583 4.405864 49 Au 10.533681 5.275411 3.751740 50 S 11.504151 3.326087 4.652859 51 Au 11.076068 3.448325 6.957803 52 Au 10.842920 5.219450 10.250058 53 S 10.704591 3.088398 9.245208 54 Au 13.990725 12.746964 3.860392 55 S 15.136706 14.597818 4.756946 56 Au 15.170893 14.181196 7.068243 57 Au 13.604887 13.146595 10.337881 58 S 15.538883 14.114977 9.385690 59 Au 5.721771 11.980799 3.704282 60 S 3.519235 12.098687 4.541646 61 Au 3.792685 12.370750 6.856418 62 Au 5.366014 11.545727 10.167494 63 S 3.617397 12.773778 9.161600 64 Au 10.011089 9.975901 7.108457 65 C 2.910291 8.267035 4.263684 66 C 7.189544 3.635410 3.150038 67 C 3.393832 8.478910 10.953520 68 C 6.606652 3.156055 9.174726 69 C 2.067565 11.889008 9.596073 70 C 2.842540 13.723343 4.016687 71 C 7.744167 10.356231 1.670075 72 C 7.934388 11.612578 12.274712 73 C 5.706375 16.265143 9.178268 74 C 11.858981 16.306228 11.236660 75 C 12.125816 16.909554 4.070372 76 C 5.903342 15.773202 3.336450 77 C 11.610186 11.834040 1.769599 78 C 16.898233 14.423948 4.268725 79 C 15.475736 15.893847 9.839317 80 C 12.317227 10.831842 12.364092 81 C 17.540932 10.530820 9.473184 82 C 14.475509 5.082476 11.134357 83 C 15.023890 4.847744 4.067841 84 C 17.244410 10.785403 3.627636 85 C 10.970129 7.826643 1.690366 86 C 10.430206 1.933094 4.125128 87 C 12.220642 2.189905 9.762067 88 C 9.449570 7.446883 12.297317 89 H 2.347312 7.552589 3.649681 90 H 2.465344 9.267266 4.187720 91 H 2.920895 7.942895 5.310010 92 H 6.292457 3.501818 2.532502 93 H 7.648286 2.658053 3.341311 94 H 7.907965 4.288115 2.641993 95 H 4.292163 8.756578 11.513088 96 H 2.860648 7.670228 11.469437 97 H 2.736921 9.350971 10.853972 98 H 7.472934 2.482704 9.173375 99 H 6.348042 3.431803 8.146468 100 H 5.751300 2.673215 9.664860 101 H 1.946436 11.935643 10.685834 102 H 2.097111 10.848292 9.256723 103 H 1.236646 12.414775 9.108494 104 H 1.794673 13.762653 4.339787 105 H 2.899990 13.782959 2.922939 106 H 3.404393 14.543149 4.472661 107 H 7.431225 9.495290 2.269641 108 H 8.744089 10.173560 1.258178 109 H 7.033470 10.527728 0.852047 110 H 8.276141 12.399108 11.594275 111 H 8.804469 11.125193 12.732833 112 H 7.289850 12.039501 13.053265 113 H 5.697036 17.239860 9.682198 114 H 4.690379 15.853295 9.130524 115 H 6.114919 16.365453 8.166997 116 H 11.381516 17.120886 11.795958 117 H 12.939401 16.481365 11.178182 118 H 11.668666 15.348065 11.730049 119 H 11.866757 17.205294 5.092531 120 H 11.800122 17.679220 3.359360 121 H 13.207940 16.748181 3.991864 122 H 4.845766 15.936567 3.575277 123 H 6.025349 14.823225 2.803589 124 H 6.270564 16.605037 2.722510 125 H 10.951991 11.064643 1.348376 126 H 12.124996 12.364096 0.958841 127 H 11.017672 12.536951 2.363629 128 H 16.946897 14.361638 3.174733 129 H 17.342614 13.532601 4.719983 130 H 17.426315 15.320969 4.615865 131 H 14.549706 16.358128 9.483403 132 H 16.342005 16.385378 9.378444 133 H 15.547316 15.965453 10.932073 134 H 11.445198 10.333378 12.805427 135 H 13.001787 11.161255 13.155011 136 H 12.827579 10.140889 11.685096 137 H 17.690243 11.617902 9.490920 138 H 17.460725 10.183272 8.437579 139 H 18.373617 10.026048 9.979753 140 H 14.063433 4.073432 11.021471 141 H 13.757755 5.714343 11.667422 142 H 15.423165 5.037161 11.686017 143 H 15.344920 4.870482 5.114555 144 H 15.895779 4.775578 3.404898 145 H 14.348202 3.999379 3.903835 146 H 17.977230 11.550365 3.911661 147 H 16.392613 11.250904 3.117338 148 H 17.723453 10.046507 2.973918 149 H 11.856041 7.996740 2.309949 150 H 10.630183 8.778190 1.264434 151 H 11.203751 7.122986 0.881606 152 H 9.419192 2.047631 4.526661 153 H 10.879590 1.005792 4.502860 154 H 10.406082 1.916303 3.028753 155 H 13.122432 2.734177 9.464403 156 H 12.206540 1.204712 9.279502 157 H 12.184474 2.068679 10.852246 158 H 9.438793 8.448560 12.743818 159 H 9.373107 6.685257 13.083241 160 H 8.614207 7.350267 11.595621 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.787E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.020935 Norm of Displacement of Cartesian Coordinates: 0.040382 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 119 -18979.0228633 -0.0000329 0.000247 0.009622 Step 119 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.328505E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.246954E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.962193E-02 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627884Ha -20.4454739Ha 1.47E-02 52.2m 1 Ef -18978.620878Ha -20.4384676Ha 1.15E-02 52.3m 2 Ef -18978.628710Ha -20.4462997Ha 2.51E-03 52.3m 3 Ef -18978.628002Ha -20.4455915Ha 1.22E-03 52.3m 4 Ef -18978.627896Ha -20.4454857Ha 8.42E-04 52.3m 5 Ef -18978.627858Ha -20.4454475Ha 5.83E-04 52.3m 6 Ef -18978.627855Ha -20.4454454Ha 9.12E-05 52.4m 7 Ef -18978.627876Ha -20.4454664Ha 3.81E-05 52.4m 8 Ef -18978.627880Ha -20.4454703Ha 1.84E-05 52.4m 9 Ef -18978.627882Ha -20.4454717Ha 1.07E-05 52.4m 10 Ef -18978.627883Ha -20.4454732Ha 4.61E-06 52.4m 11 Ef -18978.627884Ha -20.4454740Ha 2.14E-06 52.5m 12 Ef -18978.627885Ha -20.4454745Ha 9.14E-07 52.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17067Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11476Ha -3.123eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.728902 18.604144 17.792324 -0.000174 -0.000091 -0.000138 df S 13.181003 19.508408 21.511811 -0.000117 -0.000275 -0.000083 df Au 16.892056 21.142456 8.948452 -0.000551 -0.000038 0.000074 df S 14.812635 22.463292 5.065914 0.000301 -0.000067 -0.000112 df Au 18.017141 24.250609 13.447172 0.000748 -0.000541 -0.000663 df Au 21.977139 26.928154 15.861143 -0.000355 -0.001660 0.001036 df Au 13.363805 25.558061 10.975178 0.000116 -0.001208 -0.000219 df Au 14.642311 15.401241 13.338402 -0.000090 0.000357 0.000039 df Au 10.269331 17.597880 15.524405 0.000867 0.000671 0.000304 df Au 15.906454 10.745054 10.896365 0.001492 0.001168 -0.000572 df Au 23.404568 22.485317 13.594443 0.000034 0.000540 -0.000374 df Au 27.003658 20.153346 16.608444 0.001998 -0.000576 -0.000577 df Au 21.880596 26.326170 10.477035 -0.000226 0.001538 0.000178 df Au 27.586631 20.440129 11.325965 -0.001629 0.000723 -0.000285 df Au 13.606020 20.937105 13.344829 0.000672 -0.000227 -0.000252 df S 7.194708 14.879736 17.507754 -0.000228 -0.000396 -0.000522 df S 31.574708 18.781863 9.771944 -0.000026 -0.000164 0.000139 df Au 24.060831 16.989400 13.575284 -0.000310 0.000090 -0.000272 df Au 20.154368 21.626073 17.896368 -0.000022 0.000177 0.000012 df S 22.132447 23.285505 21.689412 -0.000226 0.000338 -0.000250 df Au 22.033060 19.567644 9.087075 -0.000012 -0.000117 -0.000317 df S 24.325214 20.737574 5.276321 0.000019 0.000028 0.000044 df Au 24.201210 12.108977 15.770858 -0.001691 0.001353 0.000767 df S 21.368114 28.968158 6.819473 -0.000218 0.000098 -0.000033 df S 21.127524 30.870229 17.999580 -0.000025 0.000648 -0.000961 df Au 19.723866 13.197573 13.434732 0.000032 -0.000129 -0.000074 df S 28.049357 10.846424 17.867538 0.000543 -0.000132 -0.000523 df Au 23.895335 12.755664 10.387739 0.001485 -0.000982 -0.000311 df S 26.641810 12.040748 6.838336 0.000033 -0.000153 0.000060 df S 30.241691 19.244269 19.694965 0.000131 -0.000039 0.000210 df Au 15.850928 11.149893 16.245090 -0.000933 -0.001347 0.000014 df S 13.372996 8.753565 19.220553 -0.000226 -0.000335 -0.000422 df S 12.606841 8.202253 9.010440 -0.000437 0.000104 0.000401 df S 12.913266 29.797700 9.301541 0.000397 0.000048 -0.000092 df Au 20.567884 16.270282 17.872609 0.000231 0.000016 0.000066 df S 20.912900 13.667890 21.642635 0.000307 -0.000135 -0.000252 df Au 18.090645 15.924293 8.949075 0.000128 -0.000482 0.000122 df S 18.101726 13.484595 5.043673 -0.000157 0.000075 -0.000125 df Au 13.655139 25.259672 16.282442 -0.001230 0.001913 -0.000526 df Au 11.058473 17.703881 10.190733 -0.001258 -0.000673 -0.000033 df S 8.719197 15.846252 6.764395 0.000102 -0.000020 0.000107 df S 12.666299 28.541654 19.273918 0.000138 -0.000056 -0.000182 df Au 10.324927 11.848669 18.318243 0.000375 0.000816 0.000950 df Au 10.704103 12.054487 7.907897 0.000169 0.000015 -0.000327 df Au 16.905071 29.663008 18.608333 0.000299 -0.000694 0.001111 df Au 17.146743 29.351902 8.081329 0.000016 -0.000247 0.000156 df Au 29.103372 15.069197 18.698907 -0.000796 0.000063 0.000434 df Au 29.070420 15.422185 8.327151 -0.000059 0.000104 -0.000165 df Au 19.906178 9.968840 7.090029 0.000394 0.000187 0.000005 df S 21.740389 6.284471 8.791523 -0.000245 -0.000090 -0.000016 df Au 20.931087 6.515155 13.147488 0.000099 -0.000048 -0.000001 df Au 20.490254 9.861685 19.369393 -0.000503 -0.000058 0.000106 df S 20.229058 5.835490 17.470077 0.000038 0.000169 -0.000049 df Au 26.438657 24.087138 7.294960 -0.000049 0.000066 -0.000006 df S 28.602721 27.585562 8.989405 -0.000088 0.000023 0.000045 df Au 28.668390 26.799311 13.357280 0.000182 -0.000126 -0.000045 df Au 25.709813 24.843726 19.535958 0.000582 -0.000726 0.000370 df S 29.364470 26.674373 17.736486 -0.000397 0.000436 -0.000179 df Au 10.811401 22.640434 7.000317 -0.000023 -0.000284 0.000024 df S 6.649277 22.862507 8.583465 -0.000008 -0.000053 0.000039 df Au 7.166524 23.376667 12.957621 0.000029 0.000331 -0.000056 df Au 10.139993 21.818074 19.214075 0.000285 0.000516 0.000121 df S 6.835811 24.139313 17.313615 -0.000157 -0.000457 -0.000047 df Au 18.918065 18.851420 13.433157 -0.000068 0.000137 0.001911 df C 5.498406 15.622972 8.058937 0.000067 0.000033 0.000043 df C 13.586458 6.871743 5.951467 0.000136 -0.000131 -0.000033 df C 6.412419 16.024148 20.698796 0.000092 -0.000051 0.000076 df C 12.483620 5.964202 17.340106 -0.000031 -0.000159 -0.000058 df C 3.907173 22.467581 18.135398 0.000070 0.000111 0.000025 df C 5.371133 25.932937 7.591223 -0.000084 -0.000079 0.000092 df C 14.634299 19.570723 3.156094 -0.000036 0.000134 -0.000191 df C 14.992772 21.944338 23.196907 -0.000104 0.000104 -0.000062 df C 10.785327 30.738412 17.340696 0.000075 0.000087 -0.000058 df C 22.410692 30.815143 21.232043 0.000114 -0.000203 -0.000057 df C 22.908855 31.958369 7.699505 0.000054 -0.000099 -0.000019 df C 11.159264 29.804344 6.300125 -0.000171 0.000073 0.000213 df C 21.942142 22.359900 3.342990 0.000078 0.000311 0.000024 df C 31.931751 27.257329 8.067305 -0.000062 -0.000042 0.000033 df C 29.245662 30.035679 18.594079 0.000206 -0.000038 -0.000070 df C 23.276697 20.467225 23.364161 -0.000115 -0.000019 0.000247 df C 33.148688 19.900584 17.898556 0.000141 0.000015 0.000022 df C 27.354782 9.603079 21.040861 0.000005 -0.000242 -0.000031 df C 28.392828 9.161916 7.689474 -0.000110 0.000103 0.000011 df C 32.588092 20.381959 6.854681 0.000117 -0.000009 -0.000096 df C 20.730262 14.789865 3.193948 -0.000038 0.000056 -0.000183 df C 19.710198 3.652809 7.793995 -0.000034 0.000127 0.000011 df C 23.094531 4.137537 18.447044 0.000065 -0.000106 -0.000105 df C 17.856231 14.070898 23.238385 -0.000089 0.000024 0.000053 df H 4.434607 14.272217 6.899309 -0.000044 -0.000010 -0.000032 df H 4.656575 17.512702 7.915355 -0.000010 -0.000020 0.000023 df H 5.519540 15.010832 10.036296 -0.000017 -0.000011 0.000019 df H 11.891205 6.619672 4.784433 -0.000034 0.000051 -0.000033 df H 14.452859 5.024769 6.313552 -0.000010 0.000014 0.000046 df H 14.944101 8.105077 4.991283 -0.000050 0.000014 -0.000018 df H 8.109438 16.550580 21.756362 -0.000043 -0.000068 -0.000034 df H 5.405882 14.495694 21.674383 0.000034 0.000016 -0.000021 df H 5.170007 17.671133 20.509432 0.000017 0.000064 -0.000019 df H 14.120383 4.691452 17.339480 -0.000004 0.000022 0.000003 df H 11.996123 6.484386 15.396435 -0.000004 0.000038 0.000044 df H 10.866430 5.052968 18.266033 0.000048 0.000011 0.000024 df H 3.679939 22.553620 20.195008 -0.000040 -0.000064 0.000017 df H 3.961789 20.501487 17.492116 -0.000002 -0.000042 0.000013 df H 2.336514 23.462392 17.216133 -0.000004 -0.000042 -0.000067 df H 3.390607 26.007318 8.200629 0.000029 0.000017 0.000028 df H 5.481138 26.045927 5.524414 0.000015 0.000059 -0.000034 df H 6.432757 27.481925 8.453576 0.000040 0.000055 -0.000029 df H 14.044353 17.943477 4.289520 0.000011 0.000000 0.000038 df H 16.524136 19.226423 2.377964 0.000021 -0.000027 0.000039 df H 13.290820 19.893296 1.610350 -0.000001 0.000018 0.000050 df H 15.639264 23.430311 21.911089 0.000059 0.000004 -0.000034 df H 16.636516 21.022886 24.063164 0.000025 -0.000033 0.000062 df H 13.774705 22.751018 24.668139 0.000029 -0.000070 0.000063 df H 10.766697 32.580406 18.292913 -0.000003 -0.000019 -0.000012 df H 8.865335 29.960462 17.248405 -0.000025 0.000011 0.000059 df H 11.559280 30.927799 15.430412 -0.000013 -0.000051 0.000041 df H 21.508752 32.355418 22.288197 0.000027 0.000055 0.000048 df H 24.452361 31.146156 21.121502 -0.000059 0.000109 -0.000011 df H 22.050363 29.005143 22.165346 -0.000058 0.000017 -0.000004 df H 22.417766 32.513692 9.631757 0.000026 -0.000021 0.000005 df H 22.292075 33.414081 6.357892 0.000007 0.000008 -0.000024 df H 24.954298 31.656601 7.551672 -0.000018 0.000002 -0.000016 df H 9.159690 30.110717 6.748239 0.000008 0.000023 -0.000016 df H 11.393502 28.009421 5.293599 0.000016 -0.000056 0.000009 df H 11.853771 31.376668 5.140795 0.000070 -0.000034 -0.000071 df H 20.699177 20.905119 2.546961 0.000022 -0.000034 0.000025 df H 22.915461 23.360464 1.810522 -0.000013 -0.000141 -0.000051 df H 20.820862 23.687614 4.464587 -0.000061 -0.000117 0.000048 df H 32.024249 27.141962 5.999839 -0.000006 -0.000017 -0.000017 df H 32.770756 25.571678 8.918326 0.000007 0.000041 0.000028 df H 32.930102 28.951332 8.725566 0.000030 0.000035 -0.000078 df H 27.496812 30.913850 17.919655 -0.000070 0.000010 0.000074 df H 30.884087 30.963973 17.725293 -0.000054 -0.000032 -0.000024 df H 29.378183 30.170661 20.659288 -0.000005 0.000025 0.000014 df H 21.628768 19.525113 24.197733 0.000011 -0.000038 -0.000046 df H 24.571119 21.089288 24.858263 0.000041 -0.000018 -0.000111 df H 24.241046 19.161943 22.080463 0.000039 0.000047 -0.000012 df H 33.429664 21.955040 17.932236 -0.000018 -0.000007 0.000013 df H 32.997237 19.243797 15.941548 -0.000010 0.000027 -0.000052 df H 34.722646 18.947562 18.855969 -0.000030 0.000000 -0.000003 df H 26.577662 7.695642 20.827929 -0.000032 0.000097 -0.000025 df H 25.997397 10.796567 22.047551 0.000065 0.000057 0.000052 df H 29.145351 9.519674 22.083957 -0.000032 0.000053 -0.000015 df H 28.999183 9.205374 9.667569 0.000024 -0.000006 -0.000000 df H 30.040860 9.025944 6.437139 0.000044 -0.000022 -0.000023 df H 27.116887 7.558025 7.379455 0.000017 -0.000040 0.000007 df H 33.972344 21.828378 7.390662 -0.000062 -0.000032 0.000053 df H 30.978040 21.260753 5.890185 0.000008 0.000005 0.000032 df H 33.493692 18.985427 5.619856 -0.000047 0.000015 0.000028 df H 22.404249 15.112857 4.364576 0.000090 -0.000028 0.000063 df H 20.086794 16.586894 2.387443 -0.000001 0.000016 0.000021 df H 21.172325 13.458879 1.666932 -0.000042 0.000008 0.000020 df H 17.800043 3.869124 8.553782 -0.000000 -0.000020 -0.000006 df H 20.559469 1.900017 8.506657 -0.000003 -0.000042 0.000027 df H 19.663720 3.621729 5.722148 0.000014 -0.000025 -0.000005 df H 24.798374 5.165429 17.882527 -0.000058 0.000025 0.000090 df H 23.066549 2.274868 17.537220 0.000042 -0.000002 0.000020 df H 23.027057 3.911364 20.507524 -0.000022 -0.000016 0.000047 df H 17.836198 15.963805 24.082058 0.000015 0.000008 0.000001 df H 17.711598 12.631602 24.723505 0.000013 0.000009 -0.000013 df H 16.277820 13.888530 21.912129 -0.000017 0.000001 -0.000004 df binding energy -20.8404659Ha -567.09817eV -13077.851kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7443756Ha Electrostatic = 0.6495218Ha Exchange-correlation = 7.3434570Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3949913Ha ===================== Total DFT-D energy = -18979.0228759Ha Total Energy Binding E Time Iter Ef -18979.022876Ha -20.8404659Ha 52.6m 14 Df binding energy extrapolated to T=0K -20.8404659 Ha -567.09817 eV Evaluating last optimization step: Predicted energy change = -0.787E-05 Ha Actual energy change = -0.126E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323377 9.844889 9.415293 2 S 6.975086 10.323405 11.383560 3 Au 8.938891 11.188106 4.735317 4 S 7.838509 11.887062 2.680766 5 Au 9.534261 12.832869 7.115937 6 Au 11.629801 14.249765 8.393355 7 Au 7.071821 13.524743 5.807814 8 Au 7.748377 8.149986 7.058378 9 Au 5.434296 9.312397 8.215161 10 Au 8.417333 5.686038 5.766108 11 Au 12.385164 11.898717 7.193869 12 Au 14.289720 10.664691 8.788810 13 Au 11.578713 13.931209 5.544208 14 Au 14.598217 10.816450 5.993442 15 Au 7.199996 11.079439 7.061779 16 S 3.807275 7.874017 9.264704 17 S 16.708616 9.938934 5.171090 18 Au 12.732443 8.990403 7.183731 19 Au 10.665232 11.444025 9.470350 20 S 11.711987 12.322158 11.477542 21 Au 11.659393 10.354751 4.808673 22 S 12.872349 10.973852 2.792109 23 Au 12.806729 6.407794 8.345579 24 S 11.307519 15.329289 3.608710 25 S 11.180204 16.335822 9.524968 26 Au 10.437420 6.983855 7.109354 27 S 14.843081 5.739680 9.455094 28 Au 12.644867 6.750007 5.496955 29 S 14.098239 6.371690 3.618691 30 S 16.003214 10.183629 10.422127 31 Au 8.387950 5.900269 8.596531 32 S 7.076685 4.632187 10.171079 33 S 6.671253 4.340445 4.768119 34 S 6.833406 15.768264 4.922163 35 Au 10.884056 8.609863 9.457777 36 S 11.066630 7.232736 11.452789 37 Au 9.573157 8.426773 4.735647 38 S 9.579021 7.135740 2.668997 39 Au 7.225988 13.366843 8.616297 40 Au 5.851892 9.368490 5.392704 41 S 4.614000 8.385475 3.579564 42 S 6.702717 15.103593 10.199318 43 Au 5.463716 6.270046 9.693597 44 Au 5.664368 6.378960 4.184679 45 Au 8.945778 15.696988 9.847106 46 Au 9.073665 15.532358 4.276455 47 Au 15.400841 7.974276 9.895036 48 Au 15.383404 8.161069 4.406538 49 Au 10.533896 5.275283 3.751882 50 S 11.504519 3.325599 4.652274 51 Au 11.076254 3.447672 6.957351 52 Au 10.842976 5.218579 10.249841 53 S 10.704756 3.088008 9.244767 54 Au 13.990735 12.746365 3.860326 55 S 15.135908 14.597651 4.756988 56 Au 15.170659 14.181585 7.068368 57 Au 13.605047 13.146734 10.337984 58 S 15.539008 14.115470 9.385744 59 Au 5.721147 11.980802 3.704408 60 S 3.518646 12.098317 4.542174 61 Au 3.792361 12.370400 6.856878 62 Au 5.365853 11.545628 10.167650 63 S 3.617355 12.773975 9.161970 64 Au 10.011009 9.975742 7.108521 65 C 2.909631 8.267321 4.264606 66 C 7.189644 3.636370 3.149381 67 C 3.393306 8.479614 10.953331 68 C 6.606047 3.156120 9.175989 69 C 2.067587 11.889332 9.596839 70 C 2.842281 13.723119 4.017102 71 C 7.744138 10.356380 1.670133 72 C 7.933833 11.612444 12.275274 73 C 5.707349 16.266067 9.176301 74 C 11.859228 16.306671 11.235513 75 C 12.122844 16.911641 4.074402 76 C 5.905228 15.771780 3.333883 77 C 11.611281 11.832349 1.769034 78 C 16.897555 14.423957 4.269034 79 C 15.476138 15.894197 9.839563 80 C 12.317498 10.830789 12.363782 81 C 17.541530 10.530935 9.471508 82 C 14.475527 5.081731 11.134344 83 C 15.024838 4.848277 4.069094 84 C 17.244876 10.785668 3.627341 85 C 10.969982 7.826459 1.690165 86 C 10.430188 1.932983 4.124405 87 C 12.221100 2.189490 9.761755 88 C 9.449110 7.445999 12.297224 89 H 2.346693 7.552532 3.650957 90 H 2.464153 9.267323 4.188625 91 H 2.920815 7.943390 5.310979 92 H 6.292555 3.502980 2.531813 93 H 7.648124 2.658993 3.340988 94 H 7.908078 4.289022 2.641273 95 H 4.291330 8.758190 11.512971 96 H 2.860669 7.670791 11.469590 97 H 2.735850 9.351161 10.853124 98 H 7.472185 2.482610 9.175658 99 H 6.348075 3.431389 8.147443 100 H 5.750267 2.673916 9.665968 101 H 1.947340 11.934862 10.686738 102 H 2.096488 10.848920 9.256429 103 H 1.236430 12.415763 9.110385 104 H 1.794232 13.762480 4.339586 105 H 2.900493 13.782911 2.923394 106 H 3.404069 14.542808 4.473440 107 H 7.431951 9.495279 2.269916 108 H 8.744196 10.174185 1.258364 109 H 7.033199 10.527079 0.852161 110 H 8.275942 12.398787 11.594849 111 H 8.803665 11.124832 12.733678 112 H 7.289260 12.039320 13.053817 113 H 5.697491 17.240808 9.680193 114 H 4.691333 15.854394 9.127463 115 H 6.116908 16.366287 8.165422 116 H 11.381942 17.121750 11.794406 117 H 12.939632 16.481836 11.177017 118 H 11.668549 15.348860 11.729396 119 H 11.862971 17.205505 5.096906 120 H 11.796458 17.681970 3.364452 121 H 13.205246 16.751952 3.996173 122 H 4.847099 15.933905 3.571014 123 H 6.029182 14.821947 2.801252 124 H 6.272746 16.603817 2.720391 125 H 10.953533 11.062513 1.347794 126 H 12.126340 12.361825 0.958087 127 H 11.017925 12.534946 2.362558 128 H 16.946503 14.362908 3.174978 129 H 17.341537 13.531949 4.719375 130 H 17.425860 15.320385 4.617371 131 H 14.550686 16.358905 9.482673 132 H 16.343155 16.385429 9.379821 133 H 15.546265 15.965626 10.932425 134 H 11.445451 10.332245 12.804889 135 H 13.002476 11.159971 13.154426 136 H 12.827809 10.140063 11.684478 137 H 17.690217 11.618107 9.489331 138 H 17.461386 10.183379 8.435904 139 H 18.374433 10.026618 9.978149 140 H 14.064293 4.072358 11.021665 141 H 13.757230 5.713297 11.667062 142 H 15.423056 5.037594 11.686327 143 H 15.345707 4.871274 5.115857 144 H 15.896939 4.776324 3.406387 145 H 14.349638 3.999535 3.905040 146 H 17.977390 11.551080 3.910970 147 H 16.392873 11.250706 3.116952 148 H 17.724098 10.046656 2.973900 149 H 11.855818 7.997379 2.309634 150 H 10.629474 8.777406 1.263380 151 H 11.203912 7.122132 0.882102 152 H 9.419377 2.047452 4.526467 153 H 10.879603 1.005446 4.501529 154 H 10.405593 1.916536 3.028031 155 H 13.122735 2.733427 9.463026 156 H 12.206292 1.203808 9.280297 157 H 12.185394 2.069805 10.852114 158 H 9.438510 8.447682 12.743676 159 H 9.372574 6.684356 13.083115 160 H 8.613851 7.349493 11.595399 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.225E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.062187 Norm of Displacement of Cartesian Coordinates: 0.120913 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 120 -18979.0228759 -0.0000126 0.000286 0.026798 Step 120 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.126278E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.285907E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.267983E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627856Ha -20.4454463Ha 1.47E-02 52.6m 1 Ef -18978.620924Ha -20.4385141Ha 1.15E-02 52.7m 2 Ef -18978.628761Ha -20.4463509Ha 2.51E-03 52.7m 3 Ef -18978.628055Ha -20.4456451Ha 1.22E-03 52.7m 4 Ef -18978.627948Ha -20.4455378Ha 8.39E-04 52.7m 5 Ef -18978.627909Ha -20.4454993Ha 5.77E-04 52.7m 6 Ef -18978.627907Ha -20.4454974Ha 9.12E-05 52.8m 7 Ef -18978.627928Ha -20.4455182Ha 3.82E-05 52.8m 8 Ef -18978.627932Ha -20.4455222Ha 1.85E-05 52.8m 9 Ef -18978.627934Ha -20.4455236Ha 1.07E-05 52.8m 10 Ef -18978.627935Ha -20.4455249Ha 4.91E-06 52.8m 11 Ef -18978.627936Ha -20.4455258Ha 2.25E-06 52.9m 12 Ef -18978.627936Ha -20.4455264Ha 9.49E-07 52.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17072Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.11479Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.728580 18.605466 17.793590 -0.000119 -0.000036 -0.000228 df S 13.178905 19.508305 21.514431 -0.000233 -0.000237 -0.000018 df Au 16.894125 21.146309 8.950174 -0.000363 -0.000041 0.000223 df S 14.808515 22.463401 5.064985 0.000076 -0.000017 -0.000310 df Au 18.015400 24.251274 13.449351 0.000496 -0.000548 -0.000543 df Au 21.980521 26.927338 15.859052 -0.000311 -0.001660 0.000980 df Au 13.361065 25.557078 10.974516 0.000100 -0.001228 -0.000212 df Au 14.642248 15.400934 13.339617 -0.000070 0.000368 0.000051 df Au 10.272199 17.598722 15.525377 0.001031 0.000726 0.000167 df Au 15.903902 10.745815 10.895714 0.001290 0.001026 -0.000752 df Au 23.404399 22.483382 13.596631 -0.000066 0.000566 -0.000256 df Au 27.005960 20.156778 16.610740 0.002192 -0.000482 -0.000342 df Au 21.882866 26.324585 10.476806 -0.000158 0.001616 0.000149 df Au 27.589466 20.440424 11.327510 -0.001561 0.000761 -0.000342 df Au 13.605506 20.938208 13.346956 0.000597 -0.000212 -0.000125 df S 7.197715 14.879893 17.509332 0.000213 -0.000772 -0.000491 df S 31.579660 18.785134 9.772799 0.000104 -0.000115 0.000187 df Au 24.061687 16.988655 13.575892 -0.000436 0.000013 -0.000373 df Au 20.154125 21.623629 17.896202 -0.000067 0.000115 -0.000062 df S 22.133715 23.281524 21.689748 -0.000255 0.000299 -0.000185 df Au 22.031195 19.567339 9.090006 -0.000169 -0.000152 -0.000180 df S 24.328698 20.731912 5.278782 0.000168 -0.000010 0.000032 df Au 24.200239 12.105962 15.770286 -0.001727 0.001321 0.000725 df S 21.367492 28.975870 6.825929 -0.000165 0.000094 -0.000185 df S 21.129803 30.870389 17.993567 0.000120 0.000670 -0.000966 df Au 19.723517 13.197066 13.434250 0.000038 -0.000020 -0.000037 df S 28.048813 10.842611 17.867441 0.000570 -0.000067 -0.000499 df Au 23.896754 12.754365 10.389150 0.001538 -0.000975 -0.000367 df S 26.645063 12.039921 6.842874 -0.000061 -0.000341 0.000106 df S 30.247708 19.240566 19.685750 0.000044 0.000022 0.000057 df Au 15.853437 11.149886 16.247716 -0.000815 -0.001293 0.000011 df S 13.370573 8.756618 19.224027 -0.000326 -0.000357 -0.000302 df S 12.605743 8.209852 9.007402 -0.000309 0.000401 0.000444 df S 12.907831 29.795683 9.296641 0.000277 0.000134 -0.000116 df Au 20.565635 16.266924 17.871422 0.000180 0.000061 -0.000089 df S 20.912400 13.663316 21.643184 0.000337 -0.000292 -0.000194 df Au 18.090110 15.924447 8.951889 0.000185 -0.000553 0.000191 df S 18.101033 13.484250 5.047530 -0.000152 0.000056 -0.000034 df Au 13.658134 25.260462 16.282983 -0.001032 0.001790 -0.000656 df Au 11.056367 17.705190 10.193058 -0.001256 -0.000636 0.000028 df S 8.713250 15.850984 6.765948 0.000109 -0.000041 0.000049 df S 12.665780 28.547885 19.269486 0.000153 0.000009 -0.000055 df Au 10.321526 11.851021 18.321896 -0.000022 0.001129 0.000845 df Au 10.699631 12.059560 7.906726 0.000159 -0.000064 -0.000282 df Au 16.905514 29.664260 18.602084 0.000154 -0.000748 0.001088 df Au 17.145544 29.346914 8.090534 0.000076 -0.000300 0.000283 df Au 29.106496 15.064514 18.695039 -0.000820 -0.000048 0.000441 df Au 29.072632 15.424233 8.331172 -0.000072 0.000134 -0.000156 df Au 19.905727 9.967712 7.090929 0.000335 0.000253 -0.000061 df S 21.741108 6.282135 8.789642 -0.000223 -0.000155 -0.000055 df Au 20.932337 6.513011 13.146447 0.000070 -0.000031 0.000068 df Au 20.492848 9.857094 19.370682 -0.000449 -0.000126 0.000119 df S 20.232076 5.833452 17.469191 -0.000028 0.000314 -0.000058 df Au 26.439183 24.084394 7.294865 -0.000054 0.000045 -0.000055 df S 28.600201 27.584734 8.989605 -0.000101 -0.000015 0.000072 df Au 28.667045 26.800625 13.357873 0.000185 -0.000113 -0.000043 df Au 25.710199 24.844748 19.537107 0.000591 -0.000678 0.000366 df S 29.364613 26.676507 17.736824 -0.000366 0.000516 -0.000213 df Au 10.808559 22.640826 7.000169 0.000026 -0.000192 -0.000018 df S 6.646679 22.862361 8.585077 -0.000050 -0.000066 0.000107 df Au 7.165682 23.374622 12.959185 0.000052 0.000266 -0.000049 df Au 10.138938 21.816976 19.215634 0.000294 0.000435 0.000150 df S 6.835517 24.139069 17.314914 -0.000184 -0.000430 -0.000037 df Au 18.918001 18.850157 13.433916 -0.000001 0.000023 0.001852 df C 5.493479 15.624786 8.062956 0.000026 -0.000029 0.000067 df C 13.585798 6.879112 5.948411 0.000135 -0.000221 -0.000046 df C 6.406590 16.027234 20.697986 -0.000043 0.000030 0.000075 df C 12.482519 5.965799 17.344692 -0.000021 -0.000185 -0.000063 df C 3.907085 22.467750 18.138500 0.000063 0.000123 0.000040 df C 5.371625 25.934005 7.592080 -0.000094 -0.000041 0.000039 df C 14.634930 19.567186 3.161091 0.000009 0.000207 -0.000129 df C 14.990042 21.945051 23.199226 -0.000051 0.000161 -0.000092 df C 10.789743 30.742813 17.328990 0.000078 0.000067 -0.000074 df C 22.410173 30.818286 21.226962 0.000086 -0.000253 -0.000066 df C 22.890886 31.970389 7.721784 -0.000100 -0.000060 -0.000018 df C 11.170758 29.797960 6.285284 -0.000007 0.000068 0.000128 df C 21.947683 22.353102 3.340916 0.000110 0.000405 0.000050 df C 31.930026 27.257905 8.069293 -0.000034 -0.000042 0.000023 df C 29.245938 30.037224 18.595326 0.000182 -0.000087 -0.000073 df C 23.278907 20.461018 23.360247 -0.000203 -0.000036 0.000275 df C 33.151617 19.897426 17.884928 0.000143 0.000000 0.000005 df C 27.355233 9.600890 21.041705 -0.000015 -0.000262 -0.000051 df C 28.398454 9.163579 7.695713 -0.000107 0.000146 0.000005 df C 32.588585 20.382777 6.852563 0.000084 -0.000043 -0.000047 df C 20.729591 14.789079 3.197331 0.000009 0.000099 -0.000150 df C 19.709887 3.651584 7.791200 -0.000021 0.000107 0.000006 df C 23.098042 4.133898 18.445173 0.000233 -0.000262 -0.000034 df C 17.854774 14.066772 23.237536 -0.000144 0.000059 0.000088 df H 4.430729 14.272110 6.904761 -0.000023 0.000005 -0.000016 df H 4.649384 17.513499 7.918571 -0.000011 -0.000007 0.000010 df H 5.516786 15.013883 10.040585 -0.000006 -0.000000 -0.000002 df H 11.890587 6.627766 4.781348 -0.000002 0.000060 -0.000014 df H 14.451653 5.031937 6.310247 -0.000043 0.000029 0.000022 df H 14.943500 8.112804 4.988649 -0.000044 0.000046 -0.000021 df H 8.100559 16.560371 21.757542 -0.000002 -0.000034 0.000015 df H 5.402999 14.497402 21.674630 0.000020 -0.000001 0.000005 df H 5.159784 17.670048 20.503638 0.000043 0.000041 0.000025 df H 14.118288 4.691813 17.349002 0.000002 0.000024 0.000014 df H 11.999330 6.484316 15.399430 -0.000012 0.000028 0.000017 df H 10.862433 5.057065 18.268045 0.000034 0.000010 0.000019 df H 3.684976 22.548985 20.198791 0.000003 -0.000074 -0.000006 df H 3.958588 20.503255 17.489961 -0.000021 -0.000048 -0.000025 df H 2.335160 23.466199 17.225463 -0.000015 -0.000054 -0.000030 df H 3.389969 26.009219 8.197804 0.000011 0.000003 0.000012 df H 5.485809 26.047334 5.525601 0.000039 0.000039 -0.000007 df H 6.433070 27.481697 8.457053 0.000050 0.000030 -0.000028 df H 14.048555 17.940509 4.297259 0.000028 -0.000032 0.000021 df H 16.525358 19.224768 2.383663 0.000015 -0.000043 0.000057 df H 13.290567 19.883440 1.614720 -0.000019 0.000003 0.000042 df H 15.636795 23.430139 21.912841 0.000031 -0.000054 -0.000005 df H 16.633311 21.023982 24.066649 -0.000004 -0.000022 0.000062 df H 13.771306 22.752241 24.669616 0.000024 -0.000082 0.000066 df H 10.767584 32.585127 18.280684 -0.000007 -0.000002 0.000008 df H 8.870123 29.964804 17.230363 -0.000017 0.000026 0.000040 df H 11.569210 30.932174 15.420791 -0.000025 -0.000038 0.000003 df H 21.508357 32.360944 22.279704 0.000024 0.000052 0.000014 df H 24.452251 31.147688 21.117987 -0.000038 0.000119 -0.000011 df H 22.047413 29.010240 22.162977 -0.000059 0.000050 0.000011 df H 22.392501 32.516018 9.655004 0.000031 0.000001 -0.000000 df H 22.270524 33.428570 6.384690 0.000005 0.000012 0.000007 df H 24.938355 31.679706 7.578135 -0.000026 -0.000026 -0.000016 df H 9.167624 30.095457 6.723117 0.000009 0.000006 0.000043 df H 11.417392 28.005434 5.277897 -0.000007 -0.000017 -0.000022 df H 11.865638 31.374009 5.131376 0.000066 -0.000066 -0.000053 df H 20.705526 20.898115 2.543556 -0.000031 -0.000028 -0.000008 df H 22.923141 23.352290 1.808900 -0.000009 -0.000166 -0.000073 df H 20.823958 23.680825 4.460042 -0.000093 -0.000156 0.000029 df H 32.024340 27.150233 6.001509 0.000012 -0.000013 -0.000020 df H 32.766933 25.568379 8.914749 0.000001 0.000022 0.000009 df H 32.928685 28.948583 8.735442 0.000013 0.000036 -0.000051 df H 27.500533 30.917240 17.914602 -0.000041 -0.000005 0.000062 df H 30.888559 30.964389 17.733204 -0.000018 -0.000012 -0.000019 df H 29.370625 30.170991 20.661046 -0.000033 0.000009 0.000011 df H 21.630919 19.518529 24.192933 0.000012 -0.000012 -0.000096 df H 24.574727 21.081114 24.854125 0.000098 -0.000011 -0.000112 df H 24.242456 19.156936 22.074545 0.000065 0.000012 -0.000011 df H 33.431381 21.952115 17.917142 -0.000020 0.000006 0.000023 df H 32.997808 19.239233 15.928684 -0.000022 0.000033 -0.000027 df H 34.727439 18.946194 18.841123 -0.000029 0.000016 0.000004 df H 26.583216 7.691116 20.830801 -0.000035 0.000066 -0.000007 df H 25.994179 10.792523 22.045663 0.000068 0.000067 0.000040 df H 29.145161 9.523557 22.086560 -0.000007 0.000066 0.000013 df H 29.003737 9.207767 9.674112 0.000030 -0.000002 -0.000007 df H 30.047294 9.029237 6.444371 0.000027 -0.000016 -0.000013 df H 27.124345 7.558473 7.384790 0.000013 -0.000014 -0.000007 df H 33.971561 21.832225 7.384198 -0.000033 0.000018 0.000025 df H 30.976583 21.258172 5.888078 -0.000003 0.000028 0.000007 df H 33.494997 18.985719 5.618789 -0.000026 0.000008 0.000013 df H 22.401735 15.116238 4.369012 0.000027 -0.000041 0.000029 df H 20.084353 16.583410 2.386387 -0.000011 -0.000011 0.000017 df H 21.175334 13.455604 1.673557 -0.000015 0.000006 0.000026 df H 17.800625 3.867264 8.553520 0.000012 -0.000014 0.000013 df H 20.559842 1.897926 8.500611 -0.000005 -0.000018 0.000002 df H 19.661089 3.622889 5.719369 0.000014 -0.000034 -0.000007 df H 24.802018 5.158118 17.874033 -0.000052 0.000042 0.000075 df H 23.063879 2.269129 17.540139 -0.000043 0.000029 0.000016 df H 23.033961 3.914514 20.506366 -0.000022 0.000042 0.000017 df H 17.834405 15.959992 24.080334 0.000014 -0.000010 -0.000013 df H 17.709258 12.627921 24.722994 0.000018 0.000005 -0.000007 df H 16.277528 13.884030 21.910054 0.000015 0.000005 -0.000014 df binding energy -20.8404968Ha -567.09901eV -13077.870kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7504354Ha Electrostatic = 0.6557431Ha Exchange-correlation = 7.3432437Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3949704Ha ===================== Total DFT-D energy = -18979.0229069Ha Total Energy Binding E Time Iter Ef -18979.022907Ha -20.8404968Ha 53.0m 14 Df binding energy extrapolated to T=0K -20.8404968 Ha -567.09901 eV Evaluating last optimization step: Predicted energy change = -0.225E-04 Ha Actual energy change = -0.309E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323206 9.845589 9.415963 2 S 6.973976 10.323351 11.384946 3 Au 8.939986 11.190145 4.736228 4 S 7.836328 11.887120 2.680275 5 Au 9.533339 12.833222 7.117090 6 Au 11.631591 14.249334 8.392249 7 Au 7.070371 13.524223 5.807464 8 Au 7.748344 8.149823 7.059021 9 Au 5.435813 9.312843 8.215676 10 Au 8.415983 5.686440 5.765763 11 Au 12.385075 11.897693 7.195027 12 Au 14.290938 10.666508 8.790025 13 Au 11.579914 13.930371 5.544087 14 Au 14.599717 10.816607 5.994260 15 Au 7.199724 11.080023 7.062905 16 S 3.808867 7.874100 9.265539 17 S 16.711237 9.940665 5.171542 18 Au 12.732896 8.990009 7.184053 19 Au 10.665104 11.442732 9.470262 20 S 11.712658 12.320052 11.477721 21 Au 11.658406 10.354590 4.810224 22 S 12.874192 10.970856 2.793411 23 Au 12.806215 6.406199 8.345276 24 S 11.307190 15.333370 3.612126 25 S 11.181410 16.335906 9.521785 26 Au 10.437236 6.983587 7.109099 27 S 14.842793 5.737662 9.455043 28 Au 12.645618 6.749319 5.497701 29 S 14.099960 6.371252 3.621093 30 S 16.006398 10.181669 10.417250 31 Au 8.389278 5.900266 8.597921 32 S 7.075403 4.633803 10.172917 33 S 6.670672 4.344467 4.766512 34 S 6.830530 15.767197 4.919571 35 Au 10.882865 8.608085 9.457149 36 S 11.066365 7.230316 11.453080 37 Au 9.572874 8.426854 4.737136 38 S 9.578654 7.135558 2.671038 39 Au 7.227573 13.367261 8.616584 40 Au 5.850777 9.369183 5.393934 41 S 4.610853 8.387980 3.580386 42 S 6.702442 15.106890 10.196973 43 Au 5.461917 6.271290 9.695530 44 Au 5.662001 6.381644 4.184059 45 Au 8.946013 15.697650 9.843799 46 Au 9.073031 15.529718 4.281326 47 Au 15.402494 7.971797 9.892988 48 Au 15.384574 8.162153 4.408666 49 Au 10.533657 5.274686 3.752358 50 S 11.504899 3.324363 4.651278 51 Au 11.076916 3.446537 6.956800 52 Au 10.844348 5.216149 10.250524 53 S 10.706353 3.086930 9.244298 54 Au 13.991013 12.744912 3.860277 55 S 15.134575 14.597213 4.757094 56 Au 15.169947 14.182280 7.068682 57 Au 13.605251 13.147275 10.338592 58 S 15.539084 14.116600 9.385923 59 Au 5.719643 11.981009 3.704330 60 S 3.517271 12.098240 4.543027 61 Au 3.791916 12.369317 6.857705 62 Au 5.365295 11.545047 10.168476 63 S 3.617200 12.773845 9.162658 64 Au 10.010975 9.975074 7.108922 65 C 2.907024 8.268281 4.266732 66 C 7.189295 3.640270 3.147763 67 C 3.390222 8.481247 10.952903 68 C 6.605464 3.156965 9.178416 69 C 2.067540 11.889421 9.598481 70 C 2.842542 13.723684 4.017556 71 C 7.744472 10.354509 1.672777 72 C 7.932389 11.612821 12.276502 73 C 5.709686 16.268396 9.170106 74 C 11.858953 16.308335 11.232824 75 C 12.113335 16.918001 4.086192 76 C 5.911310 15.768401 3.326029 77 C 11.614214 11.828752 1.767936 78 C 16.896642 14.424262 4.270086 79 C 15.476284 15.895015 9.840223 80 C 12.318667 10.827504 12.361710 81 C 17.543080 10.529264 9.464296 82 C 14.475766 5.080572 11.134791 83 C 15.027815 4.849157 4.072396 84 C 17.245136 10.786101 3.626220 85 C 10.969627 7.826044 1.691955 86 C 10.430023 1.932335 4.122926 87 C 12.222957 2.187565 9.760765 88 C 9.448339 7.443815 12.296775 89 H 2.344641 7.552475 3.653842 90 H 2.460348 9.267744 4.190328 91 H 2.919357 7.945005 5.313249 92 H 6.292227 3.507263 2.530180 93 H 7.647485 2.662787 3.339239 94 H 7.907760 4.293111 2.639879 95 H 4.286631 8.763371 11.513595 96 H 2.859144 7.671695 11.469720 97 H 2.730440 9.350587 10.850058 98 H 7.471076 2.482800 9.180697 99 H 6.349772 3.431352 8.149027 100 H 5.748152 2.676083 9.667033 101 H 1.950005 11.932409 10.688740 102 H 2.094795 10.849855 9.255289 103 H 1.235714 12.417778 9.115323 104 H 1.793895 13.763486 4.338091 105 H 2.902965 13.783656 2.924022 106 H 3.404234 14.542688 4.475280 107 H 7.434175 9.493709 2.274011 108 H 8.744843 10.173309 1.261380 109 H 7.033065 10.521864 0.854473 110 H 8.274636 12.398695 11.595776 111 H 8.801969 11.125412 12.735522 112 H 7.287461 12.039968 13.054599 113 H 5.697960 17.243306 9.673721 114 H 4.693867 15.856691 9.117915 115 H 6.122162 16.368602 8.160331 116 H 11.381732 17.124674 11.789912 117 H 12.939574 16.482647 11.175157 118 H 11.666989 15.351558 11.728142 119 H 11.849601 17.206736 5.109208 120 H 11.785054 17.689637 3.378633 121 H 13.196809 16.764178 4.010176 122 H 4.851298 15.925830 3.557721 123 H 6.041824 14.819837 2.792943 124 H 6.279025 16.602411 2.715407 125 H 10.956892 11.058806 1.345992 126 H 12.130404 12.357500 0.957228 127 H 11.019564 12.531353 2.360152 128 H 16.946551 14.367285 3.175862 129 H 17.339514 13.530203 4.717482 130 H 17.425110 15.318930 4.622597 131 H 14.552655 16.360699 9.479999 132 H 16.345522 16.385649 9.384007 133 H 15.542265 15.965801 10.933355 134 H 11.446589 10.328761 12.802349 135 H 13.004385 11.155645 13.152236 136 H 12.828555 10.137414 11.681346 137 H 17.691125 11.616559 9.481343 138 H 17.461688 10.180963 8.429097 139 H 18.376969 10.025894 9.970293 140 H 14.067232 4.069963 11.023185 141 H 13.755527 5.711157 11.666062 142 H 15.422955 5.039649 11.687704 143 H 15.348116 4.872541 5.119320 144 H 15.900343 4.778066 3.410214 145 H 14.353585 3.999772 3.907863 146 H 17.976976 11.553116 3.907549 147 H 16.392102 11.249340 3.115837 148 H 17.724789 10.046810 2.973335 149 H 11.854488 7.999169 2.311981 150 H 10.628182 8.775563 1.262822 151 H 11.205504 7.120399 0.885608 152 H 9.419685 2.046468 4.526328 153 H 10.879800 1.004339 4.498330 154 H 10.404201 1.917150 3.026560 155 H 13.124663 2.729558 9.458531 156 H 12.204879 1.200771 9.281842 157 H 12.189047 2.071472 10.851501 158 H 9.437561 8.445664 12.742764 159 H 9.371336 6.682408 13.082845 160 H 8.613697 7.347112 11.594301 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.124E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.046611 Norm of Displacement of Cartesian Coordinates: 0.088515 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 121 -18979.0229069 -0.0000309 0.000449 0.020563 Step 121 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.309279E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.449196E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.205635E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627919Ha -20.4455087Ha 1.47E-02 53.0m 1 Ef -18978.620950Ha -20.4385395Ha 1.15E-02 53.1m 2 Ef -18978.628787Ha -20.4463772Ha 2.51E-03 53.1m 3 Ef -18978.628080Ha -20.4456703Ha 1.22E-03 53.1m 4 Ef -18978.627973Ha -20.4455634Ha 8.39E-04 53.1m 5 Ef -18978.627935Ha -20.4455254Ha 5.81E-04 53.1m 6 Ef -18978.627933Ha -20.4455233Ha 9.12E-05 53.2m 7 Ef -18978.627954Ha -20.4455441Ha 3.82E-05 53.2m 8 Ef -18978.627958Ha -20.4455480Ha 1.85E-05 53.2m 9 Ef -18978.627959Ha -20.4455494Ha 1.07E-05 53.2m 10 Ef -18978.627961Ha -20.4455509Ha 4.53E-06 53.2m 11 Ef -18978.627962Ha -20.4455518Ha 2.11E-06 53.3m 12 Ef -18978.627962Ha -20.4455523Ha 9.04E-07 53.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17076Ha -4.646eV Energy of Lowest Unoccupied Molecular Orbital: -0.11482Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.728824 18.606289 17.794747 -0.000062 0.000002 -0.000269 df S 13.178382 19.509022 21.516272 -0.000277 -0.000219 0.000018 df Au 16.896522 21.148477 8.951517 -0.000200 -0.000076 0.000288 df S 14.806968 22.462328 5.064845 -0.000028 0.000062 -0.000404 df Au 18.014401 24.251528 13.451073 0.000323 -0.000564 -0.000447 df Au 21.983359 26.926307 15.857844 -0.000265 -0.001663 0.000954 df Au 13.359096 25.555997 10.973989 0.000075 -0.001259 -0.000200 df Au 14.642276 15.400457 13.340840 -0.000054 0.000359 0.000054 df Au 10.274281 17.599218 15.526594 0.001139 0.000772 0.000072 df Au 15.902018 10.745951 10.896252 0.001175 0.000947 -0.000837 df Au 23.404553 22.481461 13.598262 -0.000129 0.000562 -0.000186 df Au 27.007979 20.158930 16.612144 0.002330 -0.000425 -0.000226 df Au 21.884952 26.322519 10.476426 -0.000086 0.001648 0.000124 df Au 27.591729 20.440076 11.328854 -0.001515 0.000780 -0.000358 df Au 13.605304 20.938838 13.348689 0.000541 -0.000190 -0.000027 df S 7.200326 14.879290 17.510969 0.000394 -0.000910 -0.000420 df S 31.583053 18.786803 9.773299 0.000171 -0.000123 0.000233 df Au 24.062635 16.987807 13.576470 -0.000506 -0.000022 -0.000441 df Au 20.154233 21.621603 17.896354 -0.000097 0.000049 -0.000099 df S 22.134014 23.279102 21.690271 -0.000285 0.000285 -0.000139 df Au 22.030027 19.567245 9.092330 -0.000291 -0.000158 -0.000082 df S 24.330132 20.729684 5.280834 0.000245 -0.000017 0.000025 df Au 24.199765 12.103463 15.770044 -0.001737 0.001291 0.000704 df S 21.367408 28.980611 6.830593 -0.000100 -0.000019 -0.000294 df S 21.131242 30.870100 17.989636 0.000193 0.000664 -0.000992 df Au 19.723417 13.196389 13.434126 0.000018 0.000035 -0.000007 df S 28.048588 10.839783 17.867444 0.000581 -0.000030 -0.000479 df Au 23.898003 12.753121 10.390388 0.001560 -0.000970 -0.000391 df S 26.647985 12.039238 6.846212 -0.000094 -0.000402 0.000142 df S 30.253224 19.237175 19.678270 -0.000026 0.000026 -0.000024 df Au 15.855552 11.149395 16.249533 -0.000780 -0.001300 0.000005 df S 13.371239 8.757535 19.226394 -0.000366 -0.000363 -0.000249 df S 12.604341 8.214393 9.006603 -0.000219 0.000533 0.000475 df S 12.903434 29.793951 9.293385 0.000161 0.000156 -0.000006 df Au 20.564268 16.264965 17.871057 0.000130 0.000117 -0.000169 df S 20.912556 13.661492 21.644221 0.000329 -0.000350 -0.000137 df Au 18.089250 15.924651 8.954033 0.000220 -0.000571 0.000220 df S 18.099353 13.484227 5.050340 -0.000188 0.000066 -0.000002 df Au 13.660490 25.261117 16.283372 -0.000894 0.001700 -0.000735 df Au 11.054784 17.705748 10.195073 -0.001246 -0.000617 0.000058 df S 8.708669 15.853941 6.767697 0.000080 -0.000062 0.000035 df S 12.665002 28.552701 19.265514 0.000145 0.000060 -0.000004 df Au 10.322013 11.851590 18.324055 -0.000151 0.001208 0.000753 df Au 10.696150 12.062762 7.906989 0.000174 -0.000111 -0.000285 df Au 16.905665 29.666181 18.597983 0.000113 -0.000763 0.001104 df Au 17.143754 29.347753 8.092855 0.000081 -0.000202 0.000253 df Au 29.109089 15.061235 18.691144 -0.000804 -0.000076 0.000427 df Au 29.074665 15.425199 8.333880 -0.000078 0.000175 -0.000171 df Au 19.904529 9.967215 7.091892 0.000313 0.000281 -0.000114 df S 21.741004 6.281497 8.789571 -0.000217 -0.000180 -0.000056 df Au 20.933104 6.512846 13.146843 0.000055 -0.000006 0.000106 df Au 20.495434 9.854650 19.372798 -0.000414 -0.000156 0.000143 df S 20.234896 5.832338 17.469652 -0.000008 0.000328 -0.000080 df Au 26.439597 24.083418 7.295830 -0.000067 0.000031 -0.000077 df S 28.599634 27.584731 8.990477 -0.000085 -0.000020 0.000082 df Au 28.665883 26.801189 13.358950 0.000168 -0.000110 -0.000038 df Au 25.709820 24.845470 19.538537 0.000579 -0.000646 0.000382 df S 29.364190 26.677418 17.737816 -0.000339 0.000527 -0.000240 df Au 10.807302 22.641060 6.999251 0.000050 -0.000151 -0.000051 df S 6.645450 22.863247 8.584452 -0.000068 -0.000054 0.000133 df Au 7.166095 23.373147 12.958679 0.000069 0.000223 -0.000046 df Au 10.138447 21.816356 19.216533 0.000288 0.000390 0.000175 df S 6.835810 24.138471 17.314295 -0.000193 -0.000393 -0.000041 df Au 18.918288 18.848980 13.434632 0.000050 -0.000050 0.001802 df C 5.489121 15.626753 8.065146 -0.000021 -0.000060 0.000053 df C 13.584308 6.885220 5.947021 0.000071 -0.000172 -0.000041 df C 6.401864 16.028319 20.697414 -0.000123 0.000082 0.000068 df C 12.484053 5.967165 17.346236 0.000006 -0.000117 -0.000039 df C 3.907356 22.467210 18.138731 0.000031 0.000065 0.000029 df C 5.372576 25.936025 7.591968 -0.000052 0.000011 -0.000019 df C 14.635362 19.562252 3.166733 0.000033 0.000172 -0.000014 df C 14.988926 21.947106 23.199797 0.000016 0.000119 -0.000068 df C 10.791529 30.745412 17.319959 0.000052 0.000042 -0.000052 df C 22.408365 30.820186 21.224324 0.000017 -0.000168 -0.000049 df C 22.879678 31.977804 7.737881 -0.000180 -0.000011 -0.000014 df C 11.177602 29.793552 6.275092 0.000135 0.000016 0.000004 df C 21.950569 22.351039 3.340812 0.000073 0.000280 0.000037 df C 31.930026 27.258404 8.071674 0.000001 -0.000022 -0.000006 df C 29.244645 30.037987 18.596768 0.000094 -0.000096 -0.000043 df C 23.281198 20.457249 23.356943 -0.000167 -0.000036 0.000151 df C 33.153709 19.891581 17.871544 0.000074 -0.000013 -0.000004 df C 27.355491 9.600900 21.042893 -0.000024 -0.000154 -0.000043 df C 28.402390 9.163692 7.699659 -0.000059 0.000114 -0.000002 df C 32.587363 20.382755 6.850485 0.000016 -0.000048 0.000015 df C 20.729269 14.788766 3.202061 0.000039 0.000085 -0.000044 df C 19.709581 3.651268 7.790228 0.000003 0.000045 -0.000001 df C 23.100695 4.131774 18.444386 0.000249 -0.000260 0.000052 df C 17.854216 14.064662 23.236963 -0.000124 0.000061 0.000073 df H 4.427367 14.272695 6.907816 0.000002 0.000015 0.000001 df H 4.644144 17.515000 7.919509 -0.000006 0.000005 0.000004 df H 5.513114 15.017030 10.043087 0.000005 0.000004 -0.000014 df H 11.889136 6.633901 4.780034 0.000019 0.000042 0.000003 df H 14.450536 5.037924 6.307573 -0.000046 0.000022 -0.000003 df H 14.942033 8.119429 4.987908 -0.000018 0.000043 -0.000010 df H 8.093064 16.567414 21.758716 0.000032 -0.000011 0.000041 df H 5.400700 14.497161 21.674613 -0.000007 -0.000012 0.000012 df H 5.150867 17.667212 20.498600 0.000049 0.000014 0.000040 df H 14.118895 4.691964 17.353144 0.000008 0.000016 0.000010 df H 12.004141 6.485407 15.400028 -0.000018 0.000010 -0.000007 df H 10.861709 5.059568 18.266870 0.000014 -0.000000 0.000012 df H 3.688327 22.545998 20.199405 0.000026 -0.000057 -0.000019 df H 3.957245 20.503727 17.487125 -0.000022 -0.000039 -0.000043 df H 2.334830 23.468122 17.229532 -0.000016 -0.000045 0.000008 df H 3.390141 26.011405 8.195288 -0.000006 -0.000003 0.000003 df H 5.489191 26.050079 5.525774 0.000033 0.000009 0.000023 df H 6.433529 27.482523 8.459565 0.000037 -0.000002 -0.000012 df H 14.050490 17.936947 4.305527 0.000026 -0.000037 -0.000005 df H 16.525914 19.220300 2.389457 0.000004 -0.000030 0.000042 df H 13.290704 19.873976 1.619566 -0.000025 -0.000011 0.000013 df H 15.634978 23.431589 21.912475 -0.000005 -0.000064 0.000019 df H 16.632421 21.027249 24.067801 -0.000023 -0.000004 0.000036 df H 13.769574 22.755526 24.669011 0.000006 -0.000055 0.000039 df H 10.766118 32.587977 18.271188 0.000004 0.000012 0.000011 df H 8.872648 29.966277 17.216599 -0.000006 0.000028 0.000019 df H 11.575033 30.935279 15.413334 -0.000029 -0.000023 -0.000024 df H 21.506348 32.364294 22.274568 0.000012 0.000025 -0.000013 df H 24.451055 31.147065 21.117466 -0.000004 0.000071 -0.000004 df H 22.043532 29.013188 22.161623 -0.000030 0.000048 0.000016 df H 22.374769 32.517014 9.671269 0.000024 0.000014 -0.000000 df H 22.257817 33.437443 6.403193 0.000001 0.000010 0.000025 df H 24.928665 31.694786 7.598698 -0.000007 -0.000017 -0.000002 df H 9.171730 30.083269 6.705423 -0.000002 0.000011 0.000058 df H 11.434115 28.003408 5.266363 -0.000025 0.000014 -0.000024 df H 11.871169 31.373747 5.126174 0.000032 -0.000057 -0.000019 df H 20.708234 20.897163 2.541702 -0.000056 -0.000010 -0.000025 df H 22.927735 23.351021 1.810293 -0.000001 -0.000106 -0.000056 df H 20.826720 23.679660 4.458895 -0.000073 -0.000104 0.000006 df H 32.025598 27.156632 6.003693 0.000014 -0.000014 -0.000014 df H 32.765076 25.565765 8.912847 0.000001 0.000007 -0.000001 df H 32.929005 28.946305 8.744116 -0.000010 0.000028 -0.000023 df H 27.501886 30.919047 17.910880 -0.000003 -0.000015 0.000032 df H 30.890292 30.964485 17.739574 0.000014 0.000007 -0.000012 df H 29.363942 30.170998 20.662789 -0.000025 -0.000006 0.000001 df H 21.633591 19.514083 24.189664 0.000010 0.000011 -0.000086 df H 24.577017 21.076218 24.851471 0.000093 0.000001 -0.000059 df H 24.244157 19.154112 22.069836 0.000052 -0.000017 -0.000006 df H 33.434606 21.946181 17.900955 -0.000007 0.000012 0.000026 df H 32.996141 19.231179 15.916444 -0.000021 0.000031 -0.000002 df H 34.731193 18.940895 18.825722 -0.000013 0.000017 0.000002 df H 26.587438 7.689174 20.833903 -0.000030 0.000016 0.000005 df H 25.991278 10.791040 22.044275 0.000050 0.000049 0.000018 df H 29.144918 9.527574 22.089021 0.000017 0.000032 0.000018 df H 29.006573 9.207902 9.678371 0.000021 0.000003 -0.000012 df H 30.051712 9.030514 6.448989 0.000001 -0.000003 -0.000003 df H 27.128906 7.558353 7.387684 0.000007 0.000009 -0.000014 df H 33.969660 21.834527 7.377929 0.000003 0.000042 -0.000007 df H 30.973415 21.255161 5.886490 -0.000011 0.000033 -0.000016 df H 33.494156 18.985387 5.617159 0.000001 0.000001 -0.000007 df H 22.399389 15.118775 4.375418 -0.000028 -0.000034 -0.000011 df H 20.083711 16.581561 2.387962 -0.000009 -0.000021 0.000011 df H 21.178625 13.454089 1.680318 0.000008 0.000002 0.000012 df H 17.800703 3.866413 8.553815 0.000008 -0.000002 0.000020 df H 20.560123 1.897141 8.497469 -0.000008 0.000007 -0.000014 df H 19.659494 3.624699 5.718411 0.000007 -0.000022 -0.000005 df H 24.805137 5.152693 17.868253 -0.000031 0.000033 0.000035 df H 23.062181 2.265616 17.542338 -0.000086 0.000036 0.000004 df H 23.039477 3.916111 20.505952 -0.000024 0.000053 -0.000013 df H 17.832866 15.958228 24.078955 0.000008 -0.000014 -0.000019 df H 17.707973 12.626365 24.722905 0.000010 0.000003 -0.000003 df H 16.277837 13.881122 21.908624 0.000030 0.000007 -0.000014 df binding energy -20.8405182Ha -567.09960eV -13077.884kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7592935Ha Electrostatic = 0.6646647Ha Exchange-correlation = 7.3431541Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3949659Ha ===================== Total DFT-D energy = -18979.0229283Ha Total Energy Binding E Time Iter Ef -18979.022928Ha -20.8405182Ha 53.4m 14 Df binding energy extrapolated to T=0K -20.8405182 Ha -567.09960 eV Evaluating last optimization step: Predicted energy change = -0.124E-04 Ha Actual energy change = -0.214E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323335 9.846024 9.416575 2 S 6.973700 10.323730 11.385921 3 Au 8.941254 11.191292 4.736939 4 S 7.835510 11.886552 2.680200 5 Au 9.532811 12.833356 7.118001 6 Au 11.633093 14.248788 8.391610 7 Au 7.069329 13.523651 5.807185 8 Au 7.748359 8.149571 7.059669 9 Au 5.436915 9.313105 8.216319 10 Au 8.414986 5.686512 5.766048 11 Au 12.385156 11.896677 7.195890 12 Au 14.292007 10.667646 8.790768 13 Au 11.581018 13.929277 5.543886 14 Au 14.600914 10.816422 5.994971 15 Au 7.199617 11.080356 7.063822 16 S 3.810249 7.873781 9.266406 17 S 16.713032 9.941548 5.171807 18 Au 12.733398 8.989560 7.184359 19 Au 10.665161 11.441660 9.470343 20 S 11.712816 12.318770 11.477997 21 Au 11.657788 10.354540 4.811454 22 S 12.874952 10.969676 2.794497 23 Au 12.805964 6.404877 8.345148 24 S 11.307145 15.335879 3.614594 25 S 11.182172 16.335753 9.519706 26 Au 10.437183 6.983228 7.109033 27 S 14.842674 5.736166 9.455044 28 Au 12.646278 6.748661 5.498357 29 S 14.101506 6.370890 3.622860 30 S 16.009317 10.179875 10.413292 31 Au 8.390397 5.900006 8.598882 32 S 7.075755 4.634288 10.174170 33 S 6.669930 4.346870 4.766089 34 S 6.828203 15.766280 4.917847 35 Au 10.882142 8.607049 9.456956 36 S 11.066448 7.229350 11.453628 37 Au 9.572419 8.426962 4.738270 38 S 9.577765 7.135546 2.672525 39 Au 7.228820 13.367607 8.616790 40 Au 5.849940 9.369479 5.395000 41 S 4.608429 8.389545 3.581311 42 S 6.702031 15.109439 10.194871 43 Au 5.462174 6.271591 9.696672 44 Au 5.660159 6.383339 4.184198 45 Au 8.946093 15.698667 9.841629 46 Au 9.072084 15.530162 4.282554 47 Au 15.403867 7.970063 9.890927 48 Au 15.385650 8.162664 4.410100 49 Au 10.533023 5.274423 3.752868 50 S 11.504844 3.324025 4.651241 51 Au 11.077321 3.446449 6.957010 52 Au 10.845717 5.214856 10.251643 53 S 10.707846 3.086341 9.244542 54 Au 13.991232 12.744396 3.860787 55 S 15.134275 14.597211 4.757555 56 Au 15.169332 14.182578 7.069252 57 Au 13.605051 13.147656 10.339348 58 S 15.538860 14.117082 9.386448 59 Au 5.718978 11.981133 3.703844 60 S 3.516621 12.098709 4.542696 61 Au 3.792134 12.368537 6.857438 62 Au 5.365035 11.544719 10.168952 63 S 3.617355 12.773529 9.162330 64 Au 10.011127 9.974451 7.109301 65 C 2.904718 8.269321 4.267892 66 C 7.188506 3.643502 3.147028 67 C 3.387720 8.481821 10.952600 68 C 6.606276 3.157688 9.179233 69 C 2.067684 11.889135 9.598603 70 C 2.843045 13.724753 4.017496 71 C 7.744700 10.351898 1.675763 72 C 7.931798 11.613908 12.276804 73 C 5.710631 16.269772 9.165327 74 C 11.857996 16.309340 11.231428 75 C 12.107404 16.921925 4.094710 76 C 5.914932 15.766069 3.320636 77 C 11.615741 11.827661 1.767881 78 C 16.896642 14.424526 4.271346 79 C 15.475600 15.895418 9.840986 80 C 12.319880 10.825510 12.359962 81 C 17.544187 10.526171 9.457214 82 C 14.475903 5.080577 11.135419 83 C 15.029897 4.849217 4.074484 84 C 17.244490 10.786089 3.625120 85 C 10.969457 7.825878 1.694458 86 C 10.429861 1.932168 4.122411 87 C 12.224361 2.186441 9.760349 88 C 9.448044 7.442699 12.296471 89 H 2.342862 7.552785 3.655459 90 H 2.457575 9.268539 4.190824 91 H 2.917414 7.946670 5.314573 92 H 6.291460 3.510509 2.529485 93 H 7.646894 2.665955 3.337824 94 H 7.906983 4.296617 2.639487 95 H 4.282665 8.767098 11.514216 96 H 2.857928 7.671567 11.469711 97 H 2.725721 9.349086 10.847392 98 H 7.471398 2.482880 9.182888 99 H 6.352318 3.431929 8.149344 100 H 5.747769 2.677408 9.666411 101 H 1.951779 11.930829 10.689065 102 H 2.094084 10.850105 9.253788 103 H 1.235539 12.418795 9.117476 104 H 1.793985 13.764643 4.336760 105 H 2.904755 13.785108 2.924114 106 H 3.404477 14.543125 4.476609 107 H 7.435199 9.491824 2.278387 108 H 8.745137 10.170945 1.264446 109 H 7.033138 10.516855 0.857038 110 H 8.273674 12.399463 11.595583 111 H 8.801498 11.127141 12.736132 112 H 7.286545 12.041706 13.054278 113 H 5.697184 17.244815 9.668696 114 H 4.695203 15.857471 9.110632 115 H 6.125244 16.370245 8.156385 116 H 11.380669 17.126447 11.787194 117 H 12.938941 16.482317 11.174882 118 H 11.664935 15.353118 11.727426 119 H 11.840218 17.207263 5.117815 120 H 11.778330 17.694333 3.388424 121 H 13.191682 16.772158 4.021058 122 H 4.853471 15.919380 3.548357 123 H 6.050673 14.818765 2.786839 124 H 6.281952 16.602272 2.712655 125 H 10.958325 11.058302 1.345011 126 H 12.132835 12.356828 0.957966 127 H 11.021026 12.530737 2.359546 128 H 16.947217 14.370671 3.177017 129 H 17.338532 13.528820 4.716476 130 H 17.425279 15.317725 4.627187 131 H 14.553371 16.361655 9.478029 132 H 16.346439 16.385700 9.387378 133 H 15.538729 15.965805 10.934277 134 H 11.448004 10.326408 12.800619 135 H 13.005597 11.153054 13.150832 136 H 12.829455 10.135920 11.678854 137 H 17.692831 11.613419 9.472777 138 H 17.460806 10.176702 8.422620 139 H 18.378956 10.023090 9.962143 140 H 14.069466 4.068935 11.024827 141 H 13.753992 5.710373 11.665328 142 H 15.422826 5.041775 11.689006 143 H 15.349617 4.872612 5.121573 144 H 15.902681 4.778742 3.412658 145 H 14.355999 3.999708 3.909394 146 H 17.975970 11.554334 3.904232 147 H 16.390425 11.247747 3.114996 148 H 17.724344 10.046634 2.972473 149 H 11.853246 8.000511 2.315372 150 H 10.627842 8.774584 1.263655 151 H 11.207246 7.119597 0.889186 152 H 9.419726 2.046017 4.526484 153 H 10.879949 1.003924 4.496667 154 H 10.403356 1.918108 3.026053 155 H 13.126313 2.726688 9.455472 156 H 12.203981 1.198912 9.283005 157 H 12.191966 2.072317 10.851283 158 H 9.436746 8.444731 12.742034 159 H 9.370656 6.681585 13.082798 160 H 8.613860 7.345573 11.593545 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.146E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.057868 Norm of Displacement of Cartesian Coordinates: 0.103300 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 122 -18979.0229283 -0.0000214 0.000361 0.023891 Step 122 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.214008E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.360969E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.238915E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627919Ha -20.4455090Ha 1.47E-02 53.5m 1 Ef -18978.620967Ha -20.4385572Ha 1.15E-02 53.5m 2 Ef -18978.628810Ha -20.4464000Ha 2.51E-03 53.5m 3 Ef -18978.628102Ha -20.4456921Ha 1.22E-03 53.5m 4 Ef -18978.627995Ha -20.4455848Ha 8.38E-04 53.5m 5 Ef -18978.627957Ha -20.4455469Ha 5.80E-04 53.6m 6 Ef -18978.627955Ha -20.4455448Ha 9.12E-05 53.6m 7 Ef -18978.627976Ha -20.4455656Ha 3.82E-05 53.6m 8 Ef -18978.627980Ha -20.4455695Ha 1.85E-05 53.6m 9 Ef -18978.627981Ha -20.4455709Ha 1.07E-05 53.6m 10 Ef -18978.627982Ha -20.4455724Ha 4.63E-06 53.7m 11 Ef -18978.627983Ha -20.4455732Ha 2.15E-06 53.7m 12 Ef -18978.627984Ha -20.4455738Ha 9.17E-07 53.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17079Ha -4.647eV Energy of Lowest Unoccupied Molecular Orbital: -0.11486Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729391 18.607099 17.796068 0.000008 0.000042 -0.000284 df S 13.178699 19.511165 21.517900 -0.000287 -0.000209 0.000042 df Au 16.900159 21.150521 8.953001 0.000008 -0.000130 0.000319 df S 14.806669 22.460134 5.065293 -0.000086 0.000161 -0.000446 df Au 18.013415 24.251682 13.453144 0.000134 -0.000584 -0.000331 df Au 21.986918 26.924587 15.856838 -0.000197 -0.001671 0.000943 df Au 13.356750 25.554451 10.973102 0.000032 -0.001311 -0.000190 df Au 14.642274 15.399701 13.342264 -0.000037 0.000332 0.000050 df Au 10.276508 17.599703 15.528223 0.001245 0.000834 -0.000018 df Au 15.899774 10.745741 10.897684 0.001091 0.000892 -0.000868 df Au 23.404933 22.478657 13.600162 -0.000191 0.000532 -0.000129 df Au 27.010550 20.161033 16.613413 0.002463 -0.000366 -0.000156 df Au 21.887850 26.319064 10.475800 0.000020 0.001671 0.000086 df Au 27.594508 20.439127 11.330539 -0.001468 0.000796 -0.000352 df Au 13.605142 20.939491 13.350618 0.000475 -0.000146 0.000085 df S 7.203855 14.877582 17.512885 0.000414 -0.000900 -0.000301 df S 31.586533 18.788016 9.773282 0.000220 -0.000165 0.000283 df Au 24.064075 16.986545 13.577149 -0.000561 -0.000038 -0.000515 df Au 20.154632 21.619020 17.896789 -0.000129 -0.000039 -0.000129 df S 22.133742 23.276679 21.691241 -0.000313 0.000278 -0.000101 df Au 22.029090 19.567487 9.095103 -0.000423 -0.000139 0.000023 df S 24.330709 20.729745 5.283552 0.000275 -0.000001 0.000009 df Au 24.199321 12.100269 15.769770 -0.001731 0.001247 0.000694 df S 21.367676 28.985334 6.836367 -0.000012 -0.000196 -0.000395 df S 21.132207 30.869235 17.985641 0.000231 0.000641 -0.001041 df Au 19.723384 13.195336 13.433895 -0.000034 0.000066 0.000029 df S 28.048163 10.836210 17.867492 0.000581 -0.000008 -0.000453 df Au 23.899619 12.751496 10.391796 0.001570 -0.000970 -0.000403 df S 26.651743 12.038544 6.849693 -0.000095 -0.000379 0.000183 df S 30.261012 19.232354 19.668607 -0.000110 -0.000008 -0.000074 df Au 15.858192 11.148277 16.251129 -0.000784 -0.001351 0.000003 df S 13.374989 8.756812 19.228663 -0.000363 -0.000357 -0.000243 df S 12.601907 8.218358 9.006952 -0.000133 0.000577 0.000501 df S 12.897902 29.791678 9.289561 0.000037 0.000155 0.000203 df Au 20.562840 16.263126 17.870943 0.000065 0.000193 -0.000220 df S 20.912661 13.660848 21.645700 0.000288 -0.000361 -0.000065 df Au 18.087708 15.925184 8.956332 0.000236 -0.000562 0.000247 df S 18.097079 13.484788 5.053123 -0.000243 0.000097 -0.000002 df Au 13.663199 25.262084 16.283634 -0.000747 0.001598 -0.000793 df Au 11.052876 17.706039 10.197350 -0.001242 -0.000609 0.000069 df S 8.703174 15.856908 6.770067 0.000020 -0.000081 0.000040 df S 12.663139 28.558723 19.259605 0.000110 0.000118 -0.000007 df Au 10.325760 11.850415 18.325922 -0.000120 0.001130 0.000660 df Au 10.691799 12.065894 7.908188 0.000201 -0.000140 -0.000315 df Au 16.905220 29.669397 18.593405 0.000134 -0.000756 0.001144 df Au 17.140742 29.351855 8.091592 0.000045 -0.000030 0.000127 df Au 29.112417 15.057366 18.685461 -0.000753 -0.000054 0.000394 df Au 29.077287 15.425816 8.336285 -0.000085 0.000229 -0.000207 df Au 19.902882 9.967576 7.093656 0.000311 0.000282 -0.000155 df S 21.740700 6.282296 8.790865 -0.000204 -0.000172 -0.000035 df Au 20.933734 6.513712 13.148390 0.000040 0.000028 0.000128 df Au 20.498233 9.853001 19.375538 -0.000383 -0.000162 0.000168 df S 20.238089 5.831245 17.471177 0.000074 0.000262 -0.000113 df Au 26.439978 24.083801 7.298732 -0.000078 0.000012 -0.000076 df S 28.600042 27.585859 8.992925 -0.000058 0.000001 0.000071 df Au 28.664472 26.802026 13.361568 0.000134 -0.000110 -0.000028 df Au 25.708691 24.845999 19.540722 0.000542 -0.000616 0.000407 df S 29.363285 26.677944 17.740433 -0.000304 0.000485 -0.000263 df Au 10.806639 22.640961 6.997498 0.000070 -0.000140 -0.000076 df S 6.644471 22.864547 8.581526 -0.000071 -0.000032 0.000129 df Au 7.167484 23.371438 12.955931 0.000082 0.000186 -0.000047 df Au 10.138343 21.816392 19.216559 0.000267 0.000353 0.000196 df S 6.836921 24.138049 17.311368 -0.000183 -0.000331 -0.000063 df Au 18.918939 18.847415 13.435434 0.000114 -0.000127 0.001736 df C 5.483619 15.630003 8.067346 -0.000069 -0.000064 0.000012 df C 13.581656 6.891928 5.946501 -0.000034 -0.000029 -0.000024 df C 6.398027 16.028311 20.696595 -0.000157 0.000115 0.000064 df C 12.488189 5.967920 17.346881 0.000042 0.000011 0.000007 df C 3.908194 22.466835 18.136437 -0.000019 -0.000042 0.000005 df C 5.373215 25.938788 7.591460 0.000025 0.000071 -0.000072 df C 14.635241 19.555864 3.173179 0.000040 0.000061 0.000130 df C 14.988749 21.951231 23.199019 0.000087 0.000007 -0.000003 df C 10.791816 30.748047 17.308384 0.000003 0.000018 -0.000004 df C 22.404986 30.821250 21.222196 -0.000077 0.000011 -0.000018 df C 22.871274 31.983789 7.756466 -0.000207 0.000051 0.000006 df C 11.181628 29.788068 6.264948 0.000239 -0.000070 -0.000155 df C 21.952357 22.351926 3.342571 -0.000020 0.000005 -0.000009 df C 31.930961 27.258757 8.076030 0.000041 0.000013 -0.000044 df C 29.241749 30.038646 18.599761 -0.000032 -0.000075 0.000007 df C 23.284468 20.454121 23.353909 -0.000033 -0.000020 -0.000072 df C 33.156645 19.881119 17.852690 -0.000043 -0.000023 -0.000004 df C 27.355212 9.602383 21.044815 -0.000022 0.000032 -0.000015 df C 28.406462 9.162942 7.703641 0.000017 0.000033 -0.000010 df C 32.584778 20.382192 6.847357 -0.000074 -0.000032 0.000077 df C 20.729322 14.788785 3.208198 0.000049 0.000026 0.000098 df C 19.709207 3.652311 7.790136 0.000030 -0.000039 -0.000006 df C 23.103553 4.130700 18.444652 0.000154 -0.000141 0.000142 df C 17.853690 14.063153 23.236495 -0.000047 0.000038 0.000022 df H 4.422787 14.274356 6.911167 0.000029 0.000017 0.000019 df H 4.638391 17.517976 7.919600 0.000004 0.000015 0.000002 df H 5.507707 15.022103 10.045840 0.000015 0.000007 -0.000017 df H 11.886564 6.640006 4.779613 0.000030 0.000009 0.000018 df H 14.448989 5.044655 6.305280 -0.000028 -0.000002 -0.000026 df H 14.939351 8.126765 4.988167 0.000023 0.000014 0.000010 df H 8.086116 16.575143 21.759118 0.000055 0.000002 0.000046 df H 5.400463 14.495520 21.674989 -0.000038 -0.000014 0.000003 df H 5.141365 17.662038 20.492414 0.000040 -0.000019 0.000027 df H 14.121743 4.691016 17.355730 0.000013 0.000001 -0.000002 df H 12.011738 6.486536 15.399879 -0.000020 -0.000011 -0.000025 df H 10.863359 5.061341 18.264289 -0.000010 -0.000015 0.000002 df H 3.691584 22.543767 20.197426 0.000036 -0.000030 -0.000021 df H 3.956872 20.504274 17.482259 -0.000012 -0.000017 -0.000052 df H 2.335443 23.470247 17.230486 -0.000012 -0.000019 0.000050 df H 3.389999 26.013254 8.192540 -0.000021 -0.000006 -0.000004 df H 5.491819 26.054961 5.525598 0.000006 -0.000025 0.000049 df H 6.432857 27.483897 8.462938 0.000007 -0.000032 0.000016 df H 14.050684 17.932573 4.314773 0.000009 -0.000020 -0.000033 df H 16.525537 19.213495 2.395482 -0.000011 0.000003 0.000002 df H 13.290482 19.864089 1.625249 -0.000019 -0.000022 -0.000027 df H 15.633733 23.434894 21.910149 -0.000043 -0.000036 0.000037 df H 16.632795 21.033178 24.067573 -0.000033 0.000016 -0.000007 df H 13.768802 22.761944 24.666498 -0.000018 0.000001 -0.000008 df H 10.761683 32.590818 18.259126 0.000023 0.000021 0.000001 df H 8.874297 29.966432 17.199256 0.000006 0.000019 -0.000002 df H 11.580374 30.939056 15.403833 -0.000026 -0.000007 -0.000038 df H 21.502802 32.366623 22.270153 -0.000006 -0.000016 -0.000032 df H 24.448540 31.144276 21.118245 0.000037 -0.000019 0.000007 df H 22.037484 29.014929 22.159979 0.000019 0.000019 0.000013 df H 22.359089 32.516346 9.689847 0.000007 0.000020 0.000005 df H 22.249436 33.445444 6.424059 -0.000001 0.000006 0.000031 df H 24.921624 31.707071 7.622590 0.000027 0.000015 0.000019 df H 9.172848 30.067878 6.687899 -0.000019 0.000020 0.000034 df H 11.449535 28.000763 5.254620 -0.000030 0.000039 -0.000005 df H 11.871738 31.373697 5.121491 -0.000024 -0.000014 0.000023 df H 20.709783 20.899809 2.540971 -0.000053 0.000018 -0.000027 df H 22.931081 23.354583 1.814634 0.000009 0.000011 -0.000008 df H 20.829413 23.681640 4.460520 -0.000013 0.000009 -0.000016 df H 32.027787 27.163987 6.007843 0.000006 -0.000013 -0.000002 df H 32.763049 25.562034 8.912058 0.000004 -0.000006 -0.000007 df H 32.931243 28.942742 8.755961 -0.000031 0.000009 0.000008 df H 27.502099 30.920619 17.907414 0.000039 -0.000015 -0.000017 df H 30.890809 30.964463 17.748317 0.000043 0.000021 0.000004 df H 29.354893 30.171088 20.666086 0.000001 -0.000017 -0.000009 df H 21.637887 19.509554 24.187440 0.000005 0.000028 -0.000027 df H 24.579359 21.072612 24.849592 0.000037 0.000013 0.000028 df H 24.247077 19.152209 22.065434 0.000010 -0.000037 0.000003 df H 33.440648 21.935362 17.877169 0.000016 0.000011 0.000020 df H 32.993042 19.217013 15.899433 -0.000011 0.000018 0.000017 df H 34.736119 18.930335 18.803755 0.000014 0.000006 -0.000006 df H 26.591901 7.688299 20.838482 -0.000015 -0.000040 0.000012 df H 25.986957 10.790839 22.042579 0.000016 0.000012 -0.000010 df H 29.143925 9.533617 22.092523 0.000036 -0.000030 0.000006 df H 29.009009 9.206843 9.682836 0.000000 0.000008 -0.000013 df H 30.056420 9.030770 6.453883 -0.000025 0.000012 0.000004 df H 27.133122 7.557814 7.390251 -0.000002 0.000026 -0.000015 df H 33.966419 21.836470 7.369808 0.000040 0.000044 -0.000039 df H 30.968292 21.250964 5.884417 -0.000014 0.000020 -0.000033 df H 33.491757 18.984537 5.614304 0.000030 -0.000005 -0.000026 df H 22.396858 15.122108 4.383958 -0.000071 -0.000005 -0.000046 df H 20.084033 16.580023 2.390296 -0.000001 -0.000018 -0.000002 df H 21.183166 13.452837 1.688790 0.000029 -0.000002 -0.000011 df H 17.800529 3.866861 8.554586 -0.000006 0.000011 0.000016 df H 20.560257 1.897610 8.495056 -0.000009 0.000027 -0.000024 df H 19.658026 3.628508 5.718332 -0.000008 0.000006 0.000000 df H 24.808498 5.147932 17.862920 -0.000002 -0.000000 -0.000027 df H 23.061575 2.262740 17.546201 -0.000096 0.000018 -0.000008 df H 23.045746 3.918652 20.506621 -0.000026 0.000036 -0.000037 df H 17.830839 15.957131 24.077649 -0.000002 -0.000007 -0.000019 df H 17.706827 12.625539 24.723070 -0.000005 0.000002 0.000002 df H 16.277985 13.878434 21.907532 0.000031 0.000007 -0.000008 df binding energy -20.8405438Ha -567.10029eV -13077.900kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7732457Ha Electrostatic = 0.6786025Ha Exchange-correlation = 7.3431471Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3949700Ha ===================== Total DFT-D energy = -18979.0229538Ha Total Energy Binding E Time Iter Ef -18979.022954Ha -20.8405438Ha 53.8m 14 Df binding energy extrapolated to T=0K -20.8405438 Ha -567.10029 eV Evaluating last optimization step: Predicted energy change = -0.146E-04 Ha Actual energy change = -0.256E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323635 9.846453 9.417274 2 S 6.973867 10.324864 11.386783 3 Au 8.943179 11.192374 4.737724 4 S 7.835352 11.885391 2.680438 5 Au 9.532289 12.833438 7.119097 6 Au 11.634976 14.247878 8.391077 7 Au 7.068088 13.522833 5.806716 8 Au 7.748358 8.149171 7.060422 9 Au 5.438094 9.313362 8.217182 10 Au 8.413798 5.686401 5.766806 11 Au 12.385357 11.895193 7.196896 12 Au 14.293368 10.668759 8.791440 13 Au 11.582551 13.927449 5.543555 14 Au 14.602385 10.815920 5.995863 15 Au 7.199531 11.080702 7.064843 16 S 3.812116 7.872877 9.267419 17 S 16.714874 9.942190 5.171798 18 Au 12.734160 8.988893 7.184718 19 Au 10.665372 11.440293 9.470573 20 S 11.712672 12.317488 11.478511 21 Au 11.657293 10.354668 4.812921 22 S 12.875257 10.969708 2.795935 23 Au 12.805729 6.403187 8.345003 24 S 11.307287 15.338378 3.617650 25 S 11.182682 16.335296 9.517592 26 Au 10.437166 6.982671 7.108911 27 S 14.842448 5.734275 9.455070 28 Au 12.647134 6.747801 5.499102 29 S 14.103495 6.370523 3.624701 30 S 16.013438 10.177324 10.408179 31 Au 8.391794 5.899414 8.599727 32 S 7.077739 4.633905 10.175370 33 S 6.668642 4.348968 4.766274 34 S 6.825276 15.765077 4.915824 35 Au 10.881386 8.606075 9.456896 36 S 11.066503 7.229009 11.454411 37 Au 9.571603 8.427244 4.739487 38 S 9.576562 7.135843 2.673997 39 Au 7.230253 13.368119 8.616928 40 Au 5.848930 9.369632 5.396205 41 S 4.605521 8.391114 3.582565 42 S 6.701045 15.112625 10.191744 43 Au 5.464157 6.270970 9.697660 44 Au 5.657856 6.384996 4.184833 45 Au 8.945857 15.700369 9.839206 46 Au 9.070490 15.532333 4.281886 47 Au 15.405627 7.968015 9.887920 48 Au 15.387038 8.162990 4.411372 49 Au 10.532152 5.274614 3.753801 50 S 11.504683 3.324448 4.651926 51 Au 11.077655 3.446908 6.957828 52 Au 10.847198 5.213984 10.253093 53 S 10.709535 3.085762 9.245349 54 Au 13.991434 12.744599 3.862323 55 S 15.134491 14.597808 4.758851 56 Au 15.168585 14.183021 7.070637 57 Au 13.604454 13.147936 10.340505 58 S 15.538381 14.117360 9.387833 59 Au 5.718627 11.981081 3.702916 60 S 3.516103 12.099397 4.541148 61 Au 3.792869 12.367632 6.855983 62 Au 5.364980 11.544738 10.168965 63 S 3.617943 12.773305 9.160781 64 Au 10.011471 9.973622 7.109725 65 C 2.901806 8.271041 4.269056 66 C 7.187103 3.647051 3.146753 67 C 3.385690 8.481817 10.952167 68 C 6.608465 3.158087 9.179574 69 C 2.068127 11.888937 9.597389 70 C 2.843383 13.726215 4.017228 71 C 7.744636 10.348518 1.679174 72 C 7.931705 11.616091 12.276392 73 C 5.710783 16.271165 9.159202 74 C 11.856208 16.309903 11.230303 75 C 12.102957 16.925092 4.104545 76 C 5.917063 15.763167 3.315268 77 C 11.616687 11.828130 1.768812 78 C 16.897137 14.424713 4.273651 79 C 15.474067 15.895767 9.842569 80 C 12.321610 10.823855 12.358356 81 C 17.545741 10.520635 9.447237 82 C 14.475755 5.081362 11.136437 83 C 15.032052 4.848820 4.076591 84 C 17.243122 10.785791 3.623465 85 C 10.969485 7.825888 1.697705 86 C 10.429663 1.932720 4.122362 87 C 12.225874 2.185872 9.760489 88 C 9.447766 7.441900 12.296224 89 H 2.340438 7.553664 3.657232 90 H 2.454531 9.270114 4.190872 91 H 2.914553 7.949354 5.316030 92 H 6.290099 3.513740 2.529262 93 H 7.646076 2.669516 3.336611 94 H 7.905564 4.300499 2.639625 95 H 4.278988 8.771188 11.514430 96 H 2.857802 7.670699 11.469910 97 H 2.720693 9.346348 10.844119 98 H 7.472904 2.482379 9.184257 99 H 6.356338 3.432527 8.149265 100 H 5.748642 2.678346 9.665046 101 H 1.953502 11.929648 10.688018 102 H 2.093887 10.850395 9.251213 103 H 1.235863 12.419920 9.117981 104 H 1.793910 13.765621 4.335305 105 H 2.906146 13.787692 2.924021 106 H 3.404121 14.543852 4.478394 107 H 7.435302 9.489509 2.283279 108 H 8.744937 10.167344 1.267635 109 H 7.033020 10.511623 0.860045 110 H 8.273015 12.401212 11.594351 111 H 8.801696 11.130279 12.736011 112 H 7.286136 12.045102 13.052949 113 H 5.694837 17.246318 9.662313 114 H 4.696076 15.857553 9.101454 115 H 6.128070 16.372243 8.151357 116 H 11.378793 17.127679 11.784858 117 H 12.937610 16.480841 11.175294 118 H 11.661734 15.354039 11.726556 119 H 11.831921 17.206910 5.127646 120 H 11.773894 17.698567 3.399466 121 H 13.187956 16.778659 4.033701 122 H 4.854062 15.911236 3.539084 123 H 6.058833 14.817366 2.780625 124 H 6.282253 16.602246 2.710176 125 H 10.959145 11.059703 1.344624 126 H 12.134606 12.358713 0.960263 127 H 11.022451 12.531784 2.360406 128 H 16.948375 14.374563 3.179214 129 H 17.337459 13.526846 4.716058 130 H 17.426464 15.315839 4.633455 131 H 14.553484 16.362487 9.476195 132 H 16.346712 16.385688 9.392005 133 H 15.533940 15.965852 10.936022 134 H 11.450277 10.324011 12.799442 135 H 13.006837 11.151146 13.149838 136 H 12.831000 10.134913 11.676525 137 H 17.696029 11.607694 9.460190 138 H 17.459166 10.169206 8.413618 139 H 18.381563 10.017502 9.950519 140 H 14.071828 4.068472 11.027250 141 H 13.751705 5.710266 11.664431 142 H 15.422301 5.044973 11.690860 143 H 15.350906 4.872052 5.123936 144 H 15.905172 4.778878 3.415248 145 H 14.358230 3.999423 3.910752 146 H 17.974255 11.555362 3.899935 147 H 16.387714 11.245526 3.113899 148 H 17.723074 10.046184 2.970962 149 H 11.851907 8.002275 2.319891 150 H 10.628013 8.773770 1.264890 151 H 11.209649 7.118935 0.893669 152 H 9.419634 2.046255 4.526892 153 H 10.880019 1.004172 4.495390 154 H 10.402579 1.920124 3.026011 155 H 13.128092 2.724169 9.452650 156 H 12.203660 1.197391 9.285050 157 H 12.195283 2.073662 10.851637 158 H 9.435673 8.444150 12.741343 159 H 9.370049 6.681147 13.082885 160 H 8.613939 7.344151 11.592967 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.127E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.054812 Norm of Displacement of Cartesian Coordinates: 0.090872 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 123 -18979.0229538 -0.0000256 0.000348 0.023493 Step 123 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.255594E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.348058E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.234930E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627955Ha -20.4455454Ha 1.47E-02 53.9m 1 Ef -18978.620979Ha -20.4385688Ha 1.15E-02 53.9m 2 Ef -18978.628825Ha -20.4464152Ha 2.51E-03 53.9m 3 Ef -18978.628115Ha -20.4457054Ha 1.22E-03 53.9m 4 Ef -18978.628008Ha -20.4455984Ha 8.39E-04 53.9m 5 Ef -18978.627971Ha -20.4455605Ha 5.81E-04 54.0m 6 Ef -18978.627968Ha -20.4455584Ha 9.12E-05 54.0m 7 Ef -18978.627989Ha -20.4455792Ha 3.82E-05 54.0m 8 Ef -18978.627993Ha -20.4455831Ha 1.85E-05 54.0m 9 Ef -18978.627995Ha -20.4455845Ha 1.07E-05 54.0m 10 Ef -18978.627996Ha -20.4455860Ha 4.53E-06 54.1m 11 Ef -18978.627997Ha -20.4455869Ha 2.11E-06 54.1m 12 Ef -18978.627997Ha -20.4455874Ha 9.04E-07 54.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17081Ha -4.648eV Energy of Lowest Unoccupied Molecular Orbital: -0.11489Ha -3.126eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729838 18.607623 17.796926 0.000051 0.000069 -0.000262 df S 13.179525 19.514419 21.518445 -0.000260 -0.000207 0.000043 df Au 16.903757 21.152110 8.954083 0.000180 -0.000162 0.000303 df S 14.807437 22.457865 5.066397 -0.000081 0.000217 -0.000413 df Au 18.012631 24.251808 13.454936 -0.000012 -0.000591 -0.000234 df Au 21.990049 26.922543 15.856451 -0.000126 -0.001686 0.000952 df Au 13.354724 25.553071 10.971936 -0.000015 -0.001364 -0.000192 df Au 14.642081 15.398976 13.343098 -0.000028 0.000291 0.000036 df Au 10.277981 17.600123 15.529430 0.001308 0.000892 -0.000061 df Au 15.897745 10.745351 10.899254 0.001080 0.000889 -0.000825 df Au 23.405346 22.475676 13.601801 -0.000237 0.000485 -0.000103 df Au 27.012768 20.162378 16.614165 0.002527 -0.000316 -0.000155 df Au 21.890745 26.315039 10.475184 0.000122 0.001685 0.000034 df Au 27.596930 20.437803 11.331958 -0.001435 0.000805 -0.000323 df Au 13.604955 20.940130 13.351911 0.000424 -0.000088 0.000170 df S 7.207096 14.875289 17.513984 0.000248 -0.000739 -0.000199 df S 31.588797 18.788329 9.772179 0.000230 -0.000217 0.000309 df Au 24.065587 16.985213 13.577634 -0.000583 -0.000025 -0.000574 df Au 20.155273 21.616646 17.897367 -0.000147 -0.000106 -0.000144 df S 22.133309 23.274688 21.692420 -0.000313 0.000280 -0.000093 df Au 22.028961 19.568103 9.097382 -0.000502 -0.000094 0.000096 df S 24.330543 20.732455 5.286209 0.000236 0.000028 -0.000017 df Au 24.198822 12.097295 15.769432 -0.001708 0.001204 0.000701 df S 21.368125 28.988791 6.842079 0.000062 -0.000322 -0.000427 df S 21.131963 30.867856 17.982912 0.000205 0.000616 -0.001087 df Au 19.723293 13.194251 13.433283 -0.000101 0.000063 0.000054 df S 28.047226 10.832673 17.867676 0.000564 -0.000017 -0.000433 df Au 23.901009 12.750054 10.392730 0.001565 -0.000980 -0.000401 df S 26.654840 12.038124 6.851807 -0.000064 -0.000277 0.000210 df S 30.269027 19.227392 19.659469 -0.000174 -0.000067 -0.000071 df Au 15.860327 11.146860 16.251650 -0.000817 -0.001422 0.000009 df S 13.380634 8.754462 19.229835 -0.000305 -0.000338 -0.000294 df S 12.598953 8.220368 9.008023 -0.000092 0.000512 0.000506 df S 12.893064 29.789655 9.286009 -0.000028 0.000144 0.000380 df Au 20.561655 16.261713 17.870883 0.000017 0.000248 -0.000224 df S 20.912214 13.661282 21.646755 0.000235 -0.000323 -0.000011 df Au 18.085878 15.926043 8.957856 0.000214 -0.000539 0.000275 df S 18.095794 13.486023 5.054657 -0.000281 0.000138 -0.000030 df Au 13.665262 25.263291 16.283524 -0.000638 0.001524 -0.000798 df Au 11.051208 17.706093 10.198784 -0.001258 -0.000621 0.000050 df S 8.698499 15.859087 6.772030 -0.000039 -0.000081 0.000053 df S 12.660147 28.564488 19.252871 0.000062 0.000161 -0.000073 df Au 10.331302 11.847513 18.326797 0.000056 0.000924 0.000624 df Au 10.687784 12.067994 7.909626 0.000214 -0.000127 -0.000351 df Au 16.903850 29.672832 18.589321 0.000205 -0.000732 0.001180 df Au 17.137623 29.356534 8.088297 -0.000012 0.000093 -0.000011 df Au 29.115478 15.053806 18.679758 -0.000690 0.000004 0.000361 df Au 29.079439 15.425844 8.337092 -0.000095 0.000263 -0.000248 df Au 19.901751 9.969011 7.095971 0.000327 0.000253 -0.000154 df S 21.740431 6.284324 8.793114 -0.000180 -0.000134 -0.000003 df Au 20.933975 6.514547 13.150580 0.000023 0.000054 0.000116 df Au 20.499845 9.852501 19.377372 -0.000362 -0.000139 0.000174 df S 20.240387 5.829952 17.473310 0.000177 0.000146 -0.000135 df Au 26.440314 24.085765 7.303102 -0.000073 -0.000008 -0.000046 df S 28.601229 27.588176 8.996656 -0.000042 0.000041 0.000038 df Au 28.663555 26.803546 13.365422 0.000097 -0.000114 -0.000018 df Au 25.707355 24.845941 19.542796 0.000488 -0.000594 0.000416 df S 29.362435 26.678246 17.744383 -0.000275 0.000402 -0.000267 df Au 10.806424 22.640458 6.995716 0.000076 -0.000161 -0.000074 df S 6.643572 22.865329 8.577234 -0.000059 -0.000014 0.000093 df Au 7.169009 23.369987 12.951758 0.000087 0.000167 -0.000053 df Au 10.138628 21.817471 19.215162 0.000237 0.000336 0.000197 df S 6.838447 24.138477 17.306902 -0.000157 -0.000268 -0.000097 df Au 18.919724 18.845973 13.435899 0.000174 -0.000189 0.001671 df C 5.479003 15.633530 8.069302 -0.000081 -0.000034 -0.000031 df C 13.578839 6.896146 5.947100 -0.000115 0.000116 -0.000004 df C 6.397916 16.027290 20.695691 -0.000116 0.000104 0.000052 df C 12.493253 5.966900 17.347145 0.000060 0.000119 0.000050 df C 3.909286 22.467549 18.132525 -0.000059 -0.000130 -0.000015 df C 5.372418 25.940791 7.590975 0.000091 0.000097 -0.000081 df C 14.634388 19.551566 3.176881 0.000024 -0.000060 0.000203 df C 14.989486 21.956222 23.197007 0.000113 -0.000103 0.000063 df C 10.790486 30.750359 17.296655 -0.000038 0.000008 0.000041 df C 22.401144 30.820645 21.221125 -0.000131 0.000170 0.000013 df C 22.870082 31.985836 7.771632 -0.000154 0.000104 0.000045 df C 11.179892 29.783335 6.258848 0.000223 -0.000125 -0.000261 df C 21.952423 22.355446 3.345937 -0.000112 -0.000245 -0.000059 df C 31.932379 27.258674 8.081459 0.000059 0.000040 -0.000065 df C 29.238259 30.039271 18.604042 -0.000114 -0.000031 0.000048 df C 23.287541 20.452467 23.352947 0.000120 0.000005 -0.000252 df C 33.160181 19.869624 17.834437 -0.000131 -0.000022 0.000010 df C 27.353981 9.604729 21.047065 -0.000011 0.000177 0.000011 df C 28.409196 9.161888 7.706320 0.000074 -0.000049 -0.000013 df C 32.582125 20.381430 6.843927 -0.000130 -0.000005 0.000092 df C 20.730146 14.789308 3.212590 0.000030 -0.000046 0.000175 df C 19.708843 3.654649 7.790843 0.000038 -0.000093 -0.000004 df C 23.105878 4.131168 18.446296 -0.000006 0.000031 0.000171 df C 17.852983 14.062568 23.236212 0.000044 0.000006 -0.000035 df H 4.418425 14.276553 6.914452 0.000038 0.000006 0.000027 df H 4.634027 17.521420 7.919373 0.000012 0.000014 0.000001 df H 5.502912 15.027579 10.048436 0.000016 0.000006 -0.000007 df H 11.883925 6.643081 4.780184 0.000023 -0.000018 0.000021 df H 14.447535 5.049169 6.304921 -0.000001 -0.000026 -0.000032 df H 14.936375 8.131444 4.989202 0.000054 -0.000024 0.000026 df H 8.084106 16.581026 21.757642 0.000050 -0.000002 0.000026 df H 5.404552 14.493185 21.676256 -0.000053 -0.000004 -0.000017 df H 5.136008 17.656469 20.487872 0.000023 -0.000040 -0.000005 df H 14.125585 4.688406 17.356939 0.000013 -0.000011 -0.000015 df H 12.019088 6.485976 15.399716 -0.000014 -0.000024 -0.000025 df H 10.866666 5.061346 18.262506 -0.000021 -0.000021 -0.000006 df H 3.693581 22.543797 20.193664 0.000027 -0.000019 -0.000012 df H 3.957406 20.505407 17.477316 -0.000000 0.000006 -0.000053 df H 2.336741 23.472485 17.227951 -0.000005 0.000011 0.000073 df H 3.388686 26.013263 8.190711 -0.000025 -0.000004 -0.000005 df H 5.492055 26.060232 5.525370 -0.000022 -0.000039 0.000050 df H 6.430192 27.484898 8.466362 -0.000023 -0.000040 0.000042 df H 14.048903 17.929707 4.319829 -0.000012 0.000006 -0.000045 df H 16.524173 19.208227 2.398334 -0.000021 0.000035 -0.000039 df H 13.289657 19.859490 1.628804 -0.000006 -0.000018 -0.000051 df H 15.633923 23.438955 21.906572 -0.000056 0.000011 0.000036 df H 16.633944 21.039527 24.066083 -0.000025 0.000024 -0.000037 df H 13.769299 22.769364 24.662966 -0.000035 0.000051 -0.000046 df H 10.755317 32.593161 18.247149 0.000038 0.000019 -0.000014 df H 8.874506 29.965784 17.182084 0.000013 0.000004 -0.000010 df H 11.584055 30.942784 15.394265 -0.000016 -0.000000 -0.000030 df H 21.499081 32.366760 22.267916 -0.000017 -0.000045 -0.000030 df H 24.445379 31.140289 21.119492 0.000056 -0.000094 0.000014 df H 22.031238 29.014478 22.158502 0.000054 -0.000018 0.000005 df H 22.353626 32.513945 9.705127 -0.000011 0.000014 0.000009 df H 22.250011 33.449811 6.440964 -0.000001 0.000001 0.000018 df H 24.920852 31.710335 7.640900 0.000049 0.000037 0.000026 df H 9.169369 30.054762 6.678384 -0.000027 0.000014 -0.000010 df H 11.455966 27.998146 5.247229 -0.000021 0.000045 0.000020 df H 11.865476 31.373346 5.118712 -0.000067 0.000038 0.000050 df H 20.710247 20.904428 2.542187 -0.000019 0.000036 -0.000013 df H 22.931557 23.361526 1.820400 0.000013 0.000110 0.000041 df H 20.830289 23.685238 4.464796 0.000051 0.000110 -0.000025 df H 32.030081 27.169831 6.013104 -0.000006 -0.000006 0.000007 df H 32.760938 25.557977 8.913048 0.000006 -0.000010 -0.000008 df H 32.935107 28.938574 8.767581 -0.000033 -0.000013 0.000027 df H 27.501077 30.921633 17.906077 0.000059 -0.000005 -0.000060 df H 30.889969 30.964724 17.757432 0.000050 0.000020 0.000023 df H 29.346059 30.171508 20.670614 0.000021 -0.000015 -0.000015 df H 21.642225 19.506279 24.187619 -0.000002 0.000027 0.000046 df H 24.581227 21.071424 24.849496 -0.000035 0.000016 0.000092 df H 24.250313 19.151650 22.063675 -0.000036 -0.000034 0.000008 df H 33.447699 21.923411 17.853676 0.000034 0.000004 0.000007 df H 32.990635 19.201653 15.883037 0.000002 0.000001 0.000019 df H 34.741204 18.918364 18.782671 0.000033 -0.000010 -0.000017 df H 26.594653 7.688692 20.843567 0.000005 -0.000062 0.000010 df H 25.982189 10.792124 22.041160 -0.000015 -0.000022 -0.000029 df H 29.141916 9.540220 22.096301 0.000037 -0.000080 -0.000016 df H 29.010208 9.205474 9.685987 -0.000018 0.000008 -0.000007 df H 30.059825 9.030080 6.457488 -0.000033 0.000020 0.000005 df H 27.135677 7.557126 7.391835 -0.000007 0.000027 -0.000011 df H 33.963255 21.837363 7.362963 0.000051 0.000024 -0.000050 df H 30.963581 21.247500 5.882232 -0.000007 -0.000004 -0.000032 df H 33.489004 18.983631 5.610899 0.000041 -0.000004 -0.000032 df H 22.395623 15.125484 4.390433 -0.000070 0.000030 -0.000049 df H 20.085277 16.579248 2.391279 0.000006 -0.000006 -0.000019 df H 21.187553 13.452034 1.695369 0.000036 -0.000006 -0.000024 df H 17.800183 3.868704 8.555585 -0.000019 0.000016 0.000003 df H 20.560088 1.899359 8.493971 -0.000006 0.000030 -0.000024 df H 19.657074 3.633237 5.719037 -0.000023 0.000031 0.000003 df H 24.810861 5.146111 17.860314 0.000014 -0.000041 -0.000076 df H 23.063134 2.261348 17.551414 -0.000066 -0.000015 -0.000007 df H 23.050806 3.922114 20.508669 -0.000023 0.000003 -0.000036 df H 17.828876 15.956823 24.076898 -0.000009 0.000006 -0.000012 df H 17.705989 12.625430 24.723266 -0.000016 0.000003 0.000003 df H 16.277411 13.876857 21.907176 0.000015 0.000006 0.000001 df binding energy -20.8405671Ha -567.10093eV -13077.914kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7861505Ha Electrostatic = 0.6914393Ha Exchange-correlation = 7.3432015Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3949797Ha ===================== Total DFT-D energy = -18979.0229772Ha Total Energy Binding E Time Iter Ef -18979.022977Ha -20.8405671Ha 54.2m 14 Df binding energy extrapolated to T=0K -20.8405671 Ha -567.10093 eV Evaluating last optimization step: Predicted energy change = -0.127E-04 Ha Actual energy change = -0.233E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323872 9.846730 9.417728 2 S 6.974304 10.326586 11.387070 3 Au 8.945083 11.193215 4.738297 4 S 7.835758 11.884191 2.681022 5 Au 9.531874 12.833504 7.120045 6 Au 11.636633 14.246796 8.390873 7 Au 7.067016 13.522103 5.806099 8 Au 7.748255 8.148787 7.060863 9 Au 5.438873 9.313584 8.217821 10 Au 8.412724 5.686195 5.767637 11 Au 12.385576 11.893616 7.197763 12 Au 14.294541 10.669471 8.791837 13 Au 11.584084 13.925319 5.543229 14 Au 14.603667 10.815220 5.996614 15 Au 7.199432 11.081039 7.065527 16 S 3.813831 7.871664 9.268001 17 S 16.716071 9.942355 5.171215 18 Au 12.734960 8.988187 7.184974 19 Au 10.665711 11.439036 9.470879 20 S 11.712443 12.316434 11.479135 21 Au 11.657224 10.354994 4.814127 22 S 12.875169 10.971143 2.797341 23 Au 12.805465 6.401613 8.344824 24 S 11.307525 15.340207 3.620672 25 S 11.182553 16.334566 9.516147 26 Au 10.437117 6.982097 7.108587 27 S 14.841953 5.732404 9.455167 28 Au 12.647869 6.747038 5.499596 29 S 14.105134 6.370301 3.625820 30 S 16.017679 10.174698 10.403343 31 Au 8.392924 5.898664 8.600003 32 S 7.080727 4.632662 10.175991 33 S 6.667079 4.350031 4.766840 34 S 6.822715 15.764007 4.913944 35 Au 10.880759 8.605328 9.456864 36 S 11.066267 7.229239 11.454970 37 Au 9.570635 8.427699 4.740293 38 S 9.575882 7.136496 2.674809 39 Au 7.231345 13.368758 8.616870 40 Au 5.848048 9.369661 5.396964 41 S 4.603047 8.392267 3.583604 42 S 6.699461 15.115676 10.188181 43 Au 5.467090 6.269434 9.698123 44 Au 5.655732 6.386107 4.185594 45 Au 8.945132 15.702186 9.837045 46 Au 9.068840 15.534809 4.280142 47 Au 15.407247 7.966131 9.884902 48 Au 15.388176 8.163005 4.411799 49 Au 10.531553 5.275374 3.755026 50 S 11.504541 3.325521 4.653115 51 Au 11.077782 3.447350 6.958987 52 Au 10.848051 5.213719 10.254064 53 S 10.710752 3.085078 9.246477 54 Au 13.991612 12.745638 3.864635 55 S 15.135119 14.599034 4.760825 56 Au 15.168100 14.183826 7.072677 57 Au 13.603747 13.147906 10.341602 58 S 15.537931 14.117520 9.389923 59 Au 5.718514 11.980814 3.701973 60 S 3.515627 12.099811 4.538877 61 Au 3.793676 12.366865 6.853775 62 Au 5.365131 11.545308 10.168226 63 S 3.618750 12.773532 9.158418 64 Au 10.011887 9.972860 7.109971 65 C 2.899363 8.272908 4.270091 66 C 7.185612 3.649283 3.147070 67 C 3.385631 8.481277 10.951688 68 C 6.611145 3.157548 9.179714 69 C 2.068705 11.889315 9.595319 70 C 2.842961 13.727275 4.016971 71 C 7.744185 10.346243 1.681133 72 C 7.932095 11.618732 12.275327 73 C 5.710079 16.272389 9.152995 74 C 11.854175 16.309583 11.229736 75 C 12.102326 16.926175 4.112570 76 C 5.916144 15.760662 3.312040 77 C 11.616722 11.829993 1.770593 78 C 16.897887 14.424669 4.276524 79 C 15.472220 15.896098 9.844835 80 C 12.323236 10.822979 12.357848 81 C 17.547612 10.514552 9.437577 82 C 14.475104 5.082604 11.137627 83 C 15.033499 4.848262 4.078009 84 C 17.241718 10.785388 3.621650 85 C 10.969921 7.826165 1.700030 86 C 10.429471 1.933957 4.122736 87 C 12.227104 2.186120 9.761359 88 C 9.447392 7.441591 12.296074 89 H 2.338130 7.554827 3.658970 90 H 2.452221 9.271936 4.190752 91 H 2.912015 7.952252 5.317403 92 H 6.288702 3.515367 2.529564 93 H 7.645306 2.671905 3.336421 94 H 7.903989 4.302975 2.640172 95 H 4.277925 8.774301 11.513648 96 H 2.859966 7.669463 11.470581 97 H 2.717858 9.343401 10.841715 98 H 7.474938 2.480998 9.184897 99 H 6.360228 3.432231 8.149179 100 H 5.750392 2.678349 9.664102 101 H 1.954559 11.929664 10.686027 102 H 2.094169 10.850994 9.248598 103 H 1.236550 12.421104 9.116639 104 H 1.793215 13.765626 4.334338 105 H 2.906270 13.790481 2.923900 106 H 3.402711 14.544382 4.480206 107 H 7.434359 9.487992 2.285955 108 H 8.744216 10.164556 1.269144 109 H 7.032583 10.509190 0.861926 110 H 8.273116 12.403361 11.592458 111 H 8.802304 11.133638 12.735223 112 H 7.286399 12.049028 13.051080 113 H 5.691469 17.247558 9.655976 114 H 4.696186 15.857210 9.092367 115 H 6.130018 16.374216 8.146294 116 H 11.376824 17.127752 11.783674 117 H 12.935938 16.478731 11.175954 118 H 11.658429 15.353801 11.725774 119 H 11.829029 17.205639 5.135732 120 H 11.774199 17.700878 3.408411 121 H 13.187547 16.780387 4.043390 122 H 4.852221 15.904295 3.534049 123 H 6.062236 14.815981 2.776714 124 H 6.278939 16.602060 2.708706 125 H 10.959391 11.062147 1.345267 126 H 12.134858 12.362387 0.963314 127 H 11.022914 12.533688 2.362668 128 H 16.949589 14.377655 3.181998 129 H 17.336342 13.524699 4.716582 130 H 17.428508 15.313634 4.639604 131 H 14.552943 16.363024 9.475488 132 H 16.346268 16.385826 9.396828 133 H 15.529265 15.966075 10.938418 134 H 11.452572 10.322278 12.799537 135 H 13.007825 11.150518 13.149787 136 H 12.832713 10.134617 11.675594 137 H 17.699760 11.601370 9.447759 138 H 17.457892 10.161077 8.404941 139 H 18.384254 10.011167 9.939362 140 H 14.073284 4.068681 11.029940 141 H 13.749182 5.710946 11.663680 142 H 15.421238 5.048467 11.692859 143 H 15.351541 4.871327 5.125603 144 H 15.906975 4.778513 3.417155 145 H 14.359582 3.999059 3.911591 146 H 17.972580 11.555835 3.896312 147 H 16.385221 11.243693 3.112743 148 H 17.721618 10.045705 2.969160 149 H 11.851254 8.004061 2.323317 150 H 10.628671 8.773360 1.265410 151 H 11.211970 7.118510 0.897150 152 H 9.419451 2.047230 4.527421 153 H 10.879930 1.005097 4.494816 154 H 10.402076 1.922626 3.026384 155 H 13.129342 2.723205 9.451271 156 H 12.204485 1.196654 9.287808 157 H 12.197961 2.075493 10.852721 158 H 9.434635 8.443987 12.740946 159 H 9.369606 6.681090 13.082989 160 H 8.613635 7.343316 11.592778 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.151E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.066297 Norm of Displacement of Cartesian Coordinates: 0.104465 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 124 -18979.0229772 -0.0000233 0.000321 0.026203 Step 124 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.233263E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.320784E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.262034E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627966Ha -20.4455560Ha 1.47E-02 54.3m 1 Ef -18978.620987Ha -20.4385765Ha 1.15E-02 54.3m 2 Ef -18978.628839Ha -20.4464288Ha 2.51E-03 54.3m 3 Ef -18978.628127Ha -20.4457171Ha 1.22E-03 54.3m 4 Ef -18978.628020Ha -20.4456101Ha 8.39E-04 54.3m 5 Ef -18978.627982Ha -20.4455719Ha 5.79E-04 54.4m 6 Ef -18978.627980Ha -20.4455698Ha 9.12E-05 54.4m 7 Ef -18978.628001Ha -20.4455906Ha 3.82E-05 54.4m 8 Ef -18978.628005Ha -20.4455945Ha 1.84E-05 54.4m 9 Ef -18978.628006Ha -20.4455959Ha 1.07E-05 54.4m 10 Ef -18978.628007Ha -20.4455974Ha 4.38E-06 54.5m 11 Ef -18978.628008Ha -20.4455983Ha 2.03E-06 54.5m 12 Ef -18978.628009Ha -20.4455988Ha 8.84E-07 54.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17079Ha -4.648eV Energy of Lowest Unoccupied Molecular Orbital: -0.11492Ha -3.127eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729987 18.607937 17.797393 0.000060 0.000084 -0.000199 df S 13.180614 19.519235 21.517957 -0.000200 -0.000202 0.000026 df Au 16.907607 21.153980 8.955041 0.000323 -0.000156 0.000244 df S 14.808610 22.455739 5.068584 -0.000031 0.000217 -0.000308 df Au 18.011758 24.252063 13.456890 -0.000151 -0.000577 -0.000141 df Au 21.993327 26.919635 15.856640 -0.000043 -0.001713 0.000974 df Au 13.352693 25.551823 10.970208 -0.000065 -0.001423 -0.000206 df Au 14.641503 15.398246 13.343263 -0.000024 0.000231 0.000009 df Au 10.278839 17.600717 15.530144 0.001338 0.000948 -0.000062 df Au 15.895404 10.744896 10.900791 0.001136 0.000934 -0.000712 df Au 23.405783 22.471798 13.603632 -0.000282 0.000415 -0.000095 df Au 27.014957 20.163238 16.614733 0.002522 -0.000256 -0.000203 df Au 21.894199 26.309508 10.474573 0.000225 0.001693 -0.000050 df Au 27.599470 20.435785 11.333288 -0.001406 0.000808 -0.000276 df Au 13.604598 20.941075 13.352703 0.000381 -0.000003 0.000233 df S 7.210227 14.872560 17.514141 -0.000076 -0.000452 -0.000132 df S 31.590201 18.787808 9.769319 0.000205 -0.000280 0.000312 df Au 24.067463 16.983475 13.578015 -0.000578 0.000015 -0.000632 df Au 20.156387 21.613973 17.898184 -0.000147 -0.000151 -0.000153 df S 22.133358 23.272168 21.694013 -0.000276 0.000285 -0.000107 df Au 22.029815 19.569065 9.099559 -0.000523 -0.000023 0.000147 df S 24.330323 20.737645 5.289352 0.000135 0.000060 -0.000050 df Au 24.197912 12.093869 15.768949 -0.001667 0.001153 0.000727 df S 21.368656 28.992000 6.849412 0.000114 -0.000371 -0.000375 df S 21.130273 30.865527 17.980844 0.000117 0.000600 -0.001121 df Au 19.722967 13.192956 13.431921 -0.000187 0.000035 0.000065 df S 28.045248 10.828278 17.868258 0.000525 -0.000057 -0.000424 df Au 23.902320 12.748501 10.393300 0.001547 -0.000998 -0.000389 df S 26.657375 12.037740 6.852712 -0.000006 -0.000110 0.000227 df S 30.278975 19.221411 19.648964 -0.000216 -0.000144 -0.000026 df Au 15.862077 11.145024 16.251144 -0.000871 -0.001505 0.000025 df S 13.387947 8.750605 19.230071 -0.000196 -0.000305 -0.000395 df S 12.594906 8.221070 9.009398 -0.000096 0.000359 0.000489 df S 12.888296 29.787632 9.281738 -0.000042 0.000134 0.000473 df Au 20.560327 16.259954 17.870611 -0.000013 0.000272 -0.000184 df S 20.910829 13.662081 21.647214 0.000173 -0.000246 0.000023 df Au 18.083448 15.927418 8.958862 0.000148 -0.000514 0.000319 df S 18.095923 13.488143 5.055207 -0.000295 0.000190 -0.000080 df Au 13.667007 25.265197 16.282985 -0.000538 0.001473 -0.000750 df Au 11.049474 17.706127 10.199390 -0.001301 -0.000656 -0.000004 df S 8.693776 15.861080 6.773745 -0.000092 -0.000056 0.000067 df S 12.655013 28.571616 19.243529 0.000003 0.000191 -0.000196 df Au 10.338264 11.842935 18.326889 0.000347 0.000614 0.000648 df Au 10.683290 12.069616 7.911135 0.000202 -0.000070 -0.000382 df Au 16.900962 29.676870 18.584402 0.000316 -0.000694 0.001201 df Au 17.134320 29.361025 8.084527 -0.000077 0.000141 -0.000130 df Au 29.118903 15.049623 18.673239 -0.000622 0.000089 0.000338 df Au 29.081198 15.425221 8.336130 -0.000110 0.000267 -0.000291 df Au 19.901076 9.971493 7.099204 0.000357 0.000193 -0.000107 df S 21.739909 6.287234 8.796386 -0.000146 -0.000073 0.000033 df Au 20.933829 6.514304 13.153630 0.000004 0.000070 0.000072 df Au 20.500482 9.852284 19.378296 -0.000339 -0.000085 0.000161 df S 20.242341 5.827425 17.476395 0.000289 -0.000015 -0.000141 df Au 26.440982 24.089398 7.309455 -0.000044 -0.000033 0.000010 df S 28.603247 27.591985 9.002262 -0.000039 0.000102 -0.000019 df Au 28.663375 26.806559 13.371222 0.000057 -0.000115 -0.000009 df Au 25.706106 24.845298 19.544923 0.000411 -0.000564 0.000397 df S 29.361935 26.678970 17.750381 -0.000244 0.000283 -0.000244 df Au 10.805861 22.639729 6.994042 0.000068 -0.000198 -0.000043 df S 6.641907 22.865562 8.571727 -0.000037 0.000003 0.000027 df Au 7.170177 23.368478 12.946338 0.000088 0.000155 -0.000058 df Au 10.139102 21.819732 19.212183 0.000190 0.000328 0.000175 df S 6.840208 24.139991 17.300992 -0.000116 -0.000200 -0.000138 df Au 18.920718 18.844391 13.436035 0.000242 -0.000254 0.001595 df C 5.474713 15.637446 8.071889 -0.000054 0.000019 -0.000065 df C 13.575643 6.898199 5.948586 -0.000160 0.000224 0.000019 df C 6.401669 16.025669 20.694585 -0.000014 0.000056 0.000013 df C 12.499025 5.963706 17.347770 0.000054 0.000185 0.000083 df C 3.910565 22.469772 18.127730 -0.000085 -0.000180 -0.000020 df C 5.369618 25.942117 7.590666 0.000133 0.000087 -0.000049 df C 14.633036 19.549610 3.178248 -0.000010 -0.000170 0.000187 df C 14.990804 21.962657 23.193715 0.000089 -0.000185 0.000114 df C 10.787882 30.753467 17.281107 -0.000064 0.000005 0.000077 df C 22.396149 30.818263 21.220667 -0.000131 0.000271 0.000047 df C 22.875093 31.984941 7.786341 -0.000024 0.000150 0.000098 df C 11.172707 29.778937 6.255446 0.000087 -0.000123 -0.000303 df C 21.951549 22.361191 3.351072 -0.000178 -0.000411 -0.000095 df C 31.934382 27.258253 8.088869 0.000050 0.000053 -0.000064 df C 29.233962 30.040388 18.610619 -0.000144 0.000033 0.000076 df C 23.290875 20.450977 23.353903 0.000249 0.000034 -0.000344 df C 33.165419 19.856529 17.813989 -0.000165 -0.000012 0.000028 df C 27.351322 9.607995 21.050328 0.000008 0.000254 0.000028 df C 28.411091 9.160701 7.708034 0.000104 -0.000117 -0.000008 df C 32.579460 20.380606 6.839397 -0.000142 0.000024 0.000054 df C 20.732261 14.790566 3.215549 -0.000009 -0.000110 0.000173 df C 19.708270 3.658039 7.792078 0.000023 -0.000111 0.000003 df C 23.108737 4.132599 18.449448 -0.000206 0.000218 0.000131 df C 17.851546 14.062288 23.235775 0.000135 -0.000025 -0.000089 df H 4.413750 14.279089 6.918886 0.000029 -0.000015 0.000028 df H 4.630029 17.525238 7.919605 0.000016 0.000004 -0.000001 df H 5.498674 15.033794 10.051793 0.000010 0.000005 0.000013 df H 11.881087 6.643299 4.781453 0.000005 -0.000033 0.000012 df H 14.446037 5.051925 6.306510 0.000027 -0.000044 -0.000022 df H 14.932683 8.133997 4.990722 0.000072 -0.000059 0.000036 df H 8.087127 16.586580 21.753761 0.000019 -0.000014 -0.000005 df H 5.414232 14.490289 21.679030 -0.000054 0.000013 -0.000038 df H 5.134082 17.650303 20.485043 0.000002 -0.000044 -0.000040 df H 14.130053 4.683563 17.358454 0.000006 -0.000018 -0.000023 df H 12.026597 6.482862 15.399991 -0.000000 -0.000027 -0.000011 df H 10.871007 5.059779 18.262123 -0.000019 -0.000018 -0.000012 df H 3.694979 22.546276 20.188923 0.000007 -0.000026 0.000006 df H 3.958396 20.507570 17.472839 0.000010 0.000022 -0.000048 df H 2.338403 23.475349 17.223197 0.000003 0.000037 0.000076 df H 3.385467 26.011543 8.189394 -0.000018 -0.000001 -0.000001 df H 5.490070 26.066229 5.525309 -0.000044 -0.000030 0.000028 df H 6.424888 27.485444 8.470396 -0.000048 -0.000027 0.000063 df H 14.045883 17.928377 4.321099 -0.000033 0.000036 -0.000037 df H 16.522225 19.205162 2.398679 -0.000024 0.000058 -0.000072 df H 13.288389 19.860004 1.630624 0.000012 0.000001 -0.000053 df H 15.635437 23.444102 21.901596 -0.000045 0.000060 0.000019 df H 16.635374 21.046815 24.063557 -0.000004 0.000020 -0.000051 df H 13.770695 22.778320 24.658356 -0.000040 0.000084 -0.000066 df H 10.746264 32.596139 18.231560 0.000043 0.000008 -0.000029 df H 8.873770 29.965348 17.159747 0.000017 -0.000013 -0.000005 df H 11.587953 30.947675 15.381590 -0.000001 0.000000 -0.000005 df H 21.494513 32.365014 22.266841 -0.000019 -0.000055 -0.000014 df H 24.440878 31.135066 21.120940 0.000052 -0.000139 0.000013 df H 22.023658 29.012087 22.157209 0.000068 -0.000052 -0.000007 df H 22.357256 32.510024 9.720285 -0.000028 -0.000000 0.000007 df H 22.258267 33.451940 6.457468 0.000000 -0.000006 -0.000007 df H 24.925396 31.706006 7.656502 0.000047 0.000038 0.000014 df H 9.161444 30.042604 6.675424 -0.000023 -0.000021 -0.000053 df H 11.454598 27.995475 5.242398 -0.000000 0.000033 0.000040 df H 11.852588 31.372606 5.116899 -0.000087 0.000086 0.000062 df H 20.710799 20.910308 2.545298 0.000033 0.000039 0.000013 df H 22.929950 23.371272 1.827669 0.000010 0.000170 0.000079 df H 20.829300 23.689489 4.471653 0.000102 0.000173 -0.000023 df H 32.032898 27.175523 6.020331 -0.000018 0.000009 0.000012 df H 32.758250 25.552944 8.915780 0.000005 -0.000009 -0.000009 df H 32.941022 28.933220 8.781097 -0.000018 -0.000034 0.000036 df H 27.498925 30.922594 17.907046 0.000059 0.000013 -0.000094 df H 30.887983 30.965955 17.768930 0.000037 0.000006 0.000042 df H 29.335899 30.172518 20.677462 0.000022 -0.000002 -0.000014 df H 21.646943 19.502992 24.189726 -0.000009 0.000011 0.000114 df H 24.583501 21.071056 24.850800 -0.000102 0.000010 0.000119 df H 24.254269 19.151274 22.064153 -0.000072 -0.000012 0.000009 df H 33.456265 21.909850 17.827473 0.000043 -0.000009 -0.000011 df H 32.989661 19.184317 15.864588 0.000018 -0.000015 0.000007 df H 34.747928 18.904927 18.759536 0.000039 -0.000028 -0.000025 df H 26.596014 7.690017 20.850664 0.000025 -0.000052 0.000003 df H 25.975932 10.794963 22.039937 -0.000039 -0.000047 -0.000036 df H 29.138236 9.548923 22.101464 0.000022 -0.000103 -0.000038 df H 29.010741 9.204129 9.688135 -0.000029 0.000003 0.000003 df H 30.062459 9.028770 6.460165 -0.000022 0.000021 0.000002 df H 27.137331 7.556250 7.392827 -0.000010 0.000015 -0.000003 df H 33.960092 21.837555 7.356461 0.000035 -0.000010 -0.000039 df H 30.959199 21.244818 5.879239 0.000008 -0.000032 -0.000015 df H 33.485966 18.982833 5.606129 0.000034 0.000001 -0.000022 df H 22.395884 15.129627 4.395426 -0.000032 0.000064 -0.000020 df H 20.087680 16.579070 2.390628 0.000009 0.000009 -0.000037 df H 21.192869 13.451517 1.700897 0.000032 -0.000007 -0.000020 df H 17.799544 3.871457 8.556841 -0.000026 0.000013 -0.000013 df H 20.559565 1.902073 8.493543 0.000000 0.000016 -0.000017 df H 19.656253 3.638894 5.720253 -0.000036 0.000049 0.000003 df H 24.813020 5.146641 17.859684 0.000019 -0.000081 -0.000104 df H 23.067465 2.260521 17.558940 -0.000011 -0.000056 0.000010 df H 23.056311 3.927119 20.512360 -0.000015 -0.000029 -0.000014 df H 17.826426 15.956714 24.076248 -0.000013 0.000020 -0.000001 df H 17.704840 12.625467 24.723195 -0.000022 0.000005 0.000004 df H 16.275753 13.875720 21.907019 -0.000014 0.000003 0.000007 df binding energy -20.8405932Ha -567.10164eV -13077.931kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.7980352Ha Electrostatic = 0.7032683Ha Exchange-correlation = 7.3432459Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3949944Ha ===================== Total DFT-D energy = -18979.0230032Ha Total Energy Binding E Time Iter Ef -18979.023003Ha -20.8405932Ha 54.6m 14 Df binding energy extrapolated to T=0K -20.8405932 Ha -567.10164 eV Evaluating last optimization step: Predicted energy change = -0.151E-04 Ha Actual energy change = -0.260E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323951 9.846896 9.417975 2 S 6.974880 10.329134 11.386812 3 Au 8.947120 11.194204 4.738804 4 S 7.836379 11.883065 2.682179 5 Au 9.531412 12.833639 7.121080 6 Au 11.638367 14.245257 8.390972 7 Au 7.065941 13.521443 5.805184 8 Au 7.747950 8.148401 7.060951 9 Au 5.439327 9.313898 8.218198 10 Au 8.411486 5.685954 5.768450 11 Au 12.385807 11.891564 7.198732 12 Au 14.295699 10.669926 8.792138 13 Au 11.585911 13.922392 5.542905 14 Au 14.605010 10.814152 5.997318 15 Au 7.199243 11.081540 7.065946 16 S 3.815488 7.870220 9.268084 17 S 16.716814 9.942080 5.169701 18 Au 12.735953 8.987268 7.185176 19 Au 10.666301 11.437622 9.471311 20 S 11.712469 12.315101 11.479977 21 Au 11.657676 10.355503 4.815279 22 S 12.875052 10.973889 2.799005 23 Au 12.804984 6.399800 8.344569 24 S 11.307806 15.341906 3.624553 25 S 11.181659 16.333334 9.515053 26 Au 10.436945 6.981412 7.107866 27 S 14.840906 5.730078 9.455475 28 Au 12.648563 6.746216 5.499898 29 S 14.106475 6.370098 3.626299 30 S 16.022943 10.171533 10.397784 31 Au 8.393850 5.897693 8.599735 32 S 7.084596 4.630621 10.176116 33 S 6.664937 4.350403 4.767568 34 S 6.820192 15.762936 4.911684 35 Au 10.880056 8.604397 9.456720 36 S 11.065534 7.229662 11.455212 37 Au 9.569349 8.428427 4.740825 38 S 9.575950 7.137618 2.675100 39 Au 7.232268 13.369767 8.616584 40 Au 5.847130 9.369679 5.397284 41 S 4.600548 8.393322 3.584511 42 S 6.696745 15.119448 10.183237 43 Au 5.470774 6.267011 9.698172 44 Au 5.653353 6.386966 4.186392 45 Au 8.943604 15.704323 9.834442 46 Au 9.067091 15.537186 4.278147 47 Au 15.409060 7.963917 9.881453 48 Au 15.389107 8.162676 4.411290 49 Au 10.531196 5.276687 3.756737 50 S 11.504264 3.327061 4.654847 51 Au 11.077705 3.447221 6.960601 52 Au 10.848388 5.213604 10.254552 53 S 10.711785 3.083741 9.248110 54 Au 13.991965 12.747560 3.867997 55 S 15.136186 14.601049 4.763792 56 Au 15.168005 14.185420 7.075746 57 Au 13.603086 13.147565 10.342728 58 S 15.537667 14.117903 9.393097 59 Au 5.718215 11.980429 3.701088 60 S 3.514746 12.099934 4.535963 61 Au 3.794294 12.366066 6.850907 62 Au 5.365382 11.546505 10.166650 63 S 3.619682 12.774333 9.155291 64 Au 10.012413 9.972022 7.110043 65 C 2.897093 8.274980 4.271459 66 C 7.183921 3.650370 3.147856 67 C 3.387618 8.480419 10.951103 68 C 6.614199 3.155857 9.180045 69 C 2.069382 11.890491 9.592781 70 C 2.841479 13.727977 4.016807 71 C 7.743469 10.345208 1.681856 72 C 7.932792 11.622138 12.273585 73 C 5.708701 16.274034 9.144768 74 C 11.851532 16.308322 11.229493 75 C 12.104978 16.925702 4.120354 76 C 5.912342 15.758335 3.310239 77 C 11.616260 11.833033 1.773311 78 C 16.898947 14.424447 4.280445 79 C 15.469947 15.896689 9.848316 80 C 12.325000 10.822191 12.358353 81 C 17.550384 10.507623 9.426757 82 C 14.473696 5.084332 11.139354 83 C 15.034502 4.847634 4.078916 84 C 17.240308 10.784952 3.619253 85 C 10.971040 7.826830 1.701595 86 C 10.429167 1.935751 4.123390 87 C 12.228617 2.186877 9.763028 88 C 9.446631 7.441442 12.295842 89 H 2.335656 7.556168 3.661317 90 H 2.450106 9.273957 4.190874 91 H 2.909773 7.955541 5.319180 92 H 6.287201 3.515482 2.530236 93 H 7.644514 2.673364 3.337261 94 H 7.902036 4.304326 2.640977 95 H 4.279523 8.777240 11.511595 96 H 2.865088 7.667931 11.472049 97 H 2.716839 9.340138 10.840218 98 H 7.477302 2.478435 9.185698 99 H 6.364201 3.430583 8.149324 100 H 5.752689 2.677520 9.663899 101 H 1.955299 11.930976 10.683518 102 H 2.094693 10.852139 9.246228 103 H 1.237429 12.422620 9.114124 104 H 1.791512 13.764716 4.333641 105 H 2.905220 13.793655 2.923868 106 H 3.399904 14.544671 4.482341 107 H 7.432761 9.487289 2.286627 108 H 8.743185 10.162934 1.269326 109 H 7.031912 10.509461 0.862889 110 H 8.273917 12.406084 11.589826 111 H 8.803061 11.137495 12.733886 112 H 7.287138 12.053768 13.048640 113 H 5.686678 17.249134 9.647726 114 H 4.695797 15.856979 9.080547 115 H 6.132080 16.376804 8.139587 116 H 11.374407 17.126828 11.783105 117 H 12.933556 16.475968 11.176720 118 H 11.654418 15.352536 11.725090 119 H 11.830950 17.203564 5.143753 120 H 11.778568 17.702004 3.417145 121 H 13.189951 16.778096 4.051647 122 H 4.848027 15.897862 3.532482 123 H 6.061512 14.814568 2.774158 124 H 6.272120 16.601668 2.707747 125 H 10.959683 11.065258 1.346913 126 H 12.134007 12.367544 0.967161 127 H 11.022391 12.535938 2.366297 128 H 16.951080 14.380667 3.185822 129 H 17.334919 13.522036 4.718028 130 H 17.431638 15.310801 4.646757 131 H 14.551804 16.363532 9.476001 132 H 16.345216 16.386478 9.402913 133 H 15.523889 15.966609 10.942042 134 H 11.455069 10.320539 12.800652 135 H 13.009029 11.150322 13.150477 136 H 12.834806 10.134418 11.675847 137 H 17.704293 11.594193 9.433892 138 H 17.457377 10.151903 8.395179 139 H 18.387812 10.004056 9.927119 140 H 14.074004 4.069382 11.033696 141 H 13.745871 5.712449 11.663032 142 H 15.419290 5.053073 11.695591 143 H 15.351823 4.870615 5.126740 144 H 15.908368 4.777819 3.418572 145 H 14.360457 3.998595 3.912115 146 H 17.970907 11.555936 3.892871 147 H 16.382902 11.242274 3.111159 148 H 17.720010 10.045283 2.966636 149 H 11.851392 8.006254 2.325959 150 H 10.629943 8.773266 1.265066 151 H 11.214783 7.118236 0.900076 152 H 9.419113 2.048687 4.528085 153 H 10.879653 1.006533 4.494590 154 H 10.401641 1.925620 3.027028 155 H 13.130485 2.723485 9.450938 156 H 12.206777 1.196216 9.291791 157 H 12.200875 2.078142 10.854674 158 H 9.433338 8.443930 12.740602 159 H 9.368998 6.681109 13.082951 160 H 8.612757 7.342715 11.592695 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.148E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.068811 Norm of Displacement of Cartesian Coordinates: 0.102272 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 125 -18979.0230032 -0.0000260 0.000431 0.025560 Step 125 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.260479E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.431128E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.255596E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627992Ha -20.4455818Ha 1.47E-02 54.7m 1 Ef -18978.620992Ha -20.4385824Ha 1.15E-02 54.7m 2 Ef -18978.628848Ha -20.4464379Ha 2.51E-03 54.7m 3 Ef -18978.628136Ha -20.4457255Ha 1.22E-03 54.7m 4 Ef -18978.628029Ha -20.4456187Ha 8.40E-04 54.8m 5 Ef -18978.627990Ha -20.4455800Ha 5.79E-04 54.8m 6 Ef -18978.627988Ha -20.4455778Ha 9.12E-05 54.8m 7 Ef -18978.628009Ha -20.4455986Ha 3.81E-05 54.8m 8 Ef -18978.628013Ha -20.4456025Ha 1.84E-05 54.8m 9 Ef -18978.628014Ha -20.4456039Ha 1.07E-05 54.9m 10 Ef -18978.628016Ha -20.4456055Ha 4.23E-06 54.9m 11 Ef -18978.628016Ha -20.4456064Ha 1.93E-06 54.9m 12 Ef -18978.628017Ha -20.4456068Ha 8.66E-07 54.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17076Ha -4.647eV Energy of Lowest Unoccupied Molecular Orbital: -0.11495Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729653 18.607909 17.797377 0.000019 0.000079 -0.000108 df S 13.181509 19.524378 21.516611 -0.000134 -0.000190 -0.000004 df Au 16.910501 21.156101 8.955824 0.000372 -0.000098 0.000155 df S 14.809136 22.454872 5.071761 0.000039 0.000149 -0.000165 df Au 18.010859 24.252502 13.458777 -0.000258 -0.000532 -0.000077 df Au 21.996039 26.916212 15.857485 0.000030 -0.001747 0.000997 df Au 13.351233 25.551200 10.968295 -0.000102 -0.001468 -0.000227 df Au 14.640527 15.397747 13.342567 -0.000029 0.000166 -0.000031 df Au 10.278736 17.601514 15.529993 0.001324 0.000983 -0.000021 df Au 15.893157 10.744643 10.901564 0.001243 0.001015 -0.000570 df Au 23.406088 22.467586 13.605478 -0.000326 0.000343 -0.000092 df Au 27.016576 20.163405 16.615235 0.002442 -0.000196 -0.000275 df Au 21.897483 26.303282 10.474224 0.000296 0.001689 -0.000155 df Au 27.601611 20.433335 11.334180 -0.001381 0.000805 -0.000230 df Au 13.604060 20.942317 13.352779 0.000357 0.000094 0.000248 df S 7.211970 14.870765 17.513134 -0.000415 -0.000156 -0.000149 df S 31.590313 18.786495 9.764774 0.000150 -0.000331 0.000289 df Au 24.069384 16.981556 13.578300 -0.000549 0.000069 -0.000682 df Au 20.157916 21.611456 17.899146 -0.000119 -0.000152 -0.000157 df S 22.134727 23.268972 21.695732 -0.000207 0.000287 -0.000130 df Au 22.031716 19.569888 9.101151 -0.000456 0.000049 0.000164 df S 24.330805 20.743379 5.292343 0.000015 0.000071 -0.000075 df Au 24.196563 12.090572 15.768510 -0.001619 0.001108 0.000765 df S 21.368976 28.994473 6.857424 0.000107 -0.000305 -0.000231 df S 21.127287 30.862410 17.979927 -0.000011 0.000605 -0.001118 df Au 19.722354 13.191714 13.429908 -0.000263 -0.000002 0.000050 df S 28.042377 10.823836 17.869476 0.000474 -0.000116 -0.000438 df Au 23.903188 12.747062 10.393440 0.001521 -0.001013 -0.000371 df S 26.658254 12.037174 6.851998 0.000059 0.000048 0.000228 df S 30.289112 19.215839 19.639070 -0.000214 -0.000210 0.000036 df Au 15.862774 11.143326 16.249791 -0.000923 -0.001562 0.000046 df S 13.393774 8.746828 19.229329 -0.000077 -0.000268 -0.000497 df S 12.590707 8.220478 9.010261 -0.000150 0.000184 0.000452 df S 12.885000 29.786170 9.277450 0.000000 0.000126 0.000387 df Au 20.558999 16.257703 17.870024 -0.000012 0.000244 -0.000113 df S 20.908500 13.662342 21.646746 0.000132 -0.000158 0.000011 df Au 18.080963 15.929032 8.959176 0.000052 -0.000509 0.000375 df S 18.097844 13.490628 5.054734 -0.000280 0.000239 -0.000133 df Au 13.667984 25.267677 16.282146 -0.000460 0.001468 -0.000657 df Au 11.048117 17.706280 10.198855 -0.001362 -0.000711 -0.000084 df S 8.690087 15.862464 6.774778 -0.000112 -0.000009 0.000072 df S 12.648220 28.579301 19.232909 -0.000040 0.000197 -0.000330 df Au 10.343636 11.838595 18.326162 0.000630 0.000328 0.000730 df Au 10.679342 12.070430 7.912097 0.000160 0.000012 -0.000388 df Au 16.896737 29.680469 18.579176 0.000416 -0.000658 0.001188 df Au 17.132079 29.363348 8.083019 -0.000111 0.000084 -0.000163 df Au 29.122105 15.045573 18.667514 -0.000581 0.000165 0.000341 df Au 29.081829 15.423912 8.333252 -0.000129 0.000228 -0.000314 df Au 19.900892 9.974022 7.102460 0.000387 0.000126 -0.000032 df S 21.738733 6.289612 8.799787 -0.000120 -0.000021 0.000059 df Au 20.933193 6.511937 13.156881 -0.000009 0.000068 0.000013 df Au 20.500060 9.851570 19.378080 -0.000308 -0.000018 0.000134 df S 20.243796 5.823426 17.479935 0.000350 -0.000160 -0.000127 df Au 26.442241 24.093485 7.316005 0.000002 -0.000056 0.000066 df S 28.605667 27.596092 9.008399 -0.000046 0.000159 -0.000080 df Au 28.664443 26.810800 13.377681 0.000028 -0.000111 -0.000003 df Au 25.705853 24.844325 19.546571 0.000333 -0.000517 0.000344 df S 29.362390 26.680580 17.757086 -0.000213 0.000178 -0.000196 df Au 10.804241 22.639365 6.993300 0.000042 -0.000217 0.000003 df S 6.639166 22.865244 8.567356 -0.000022 0.000017 -0.000036 df Au 7.169904 23.367178 12.942058 0.000088 0.000142 -0.000053 df Au 10.139434 21.822491 19.208617 0.000138 0.000322 0.000134 df S 6.841303 24.142221 17.296139 -0.000078 -0.000155 -0.000158 df Au 18.921679 18.842968 13.435803 0.000305 -0.000316 0.001525 df C 5.471922 15.640112 8.074932 0.000002 0.000061 -0.000069 df C 13.573033 6.897496 5.950184 -0.000137 0.000221 0.000035 df C 6.408060 16.024371 20.693730 0.000095 -0.000008 -0.000056 df C 12.503008 5.959273 17.348935 0.000022 0.000164 0.000086 df C 3.911474 22.473031 18.124825 -0.000084 -0.000157 -0.000004 df C 5.365265 25.942467 7.590856 0.000122 0.000040 0.000007 df C 14.632155 19.551010 3.177591 -0.000043 -0.000206 0.000079 df C 14.991989 21.968945 23.190178 0.000023 -0.000180 0.000114 df C 10.785214 30.757501 17.263148 -0.000055 0.000001 0.000084 df C 22.390708 30.814482 21.220951 -0.000067 0.000242 0.000071 df C 22.883546 31.982124 7.797700 0.000121 0.000160 0.000122 df C 11.163313 29.776312 6.254880 -0.000111 -0.000051 -0.000238 df C 21.950899 22.366929 3.356268 -0.000164 -0.000382 -0.000085 df C 31.936587 27.257820 8.096496 0.000015 0.000042 -0.000036 df C 29.230133 30.042162 18.618300 -0.000103 0.000090 0.000077 df C 23.293967 20.448722 23.356211 0.000263 0.000045 -0.000279 df C 33.171495 19.846223 17.795706 -0.000108 -0.000000 0.000035 df C 27.347631 9.611308 21.054350 0.000024 0.000210 0.000022 df C 28.411632 9.159773 7.708037 0.000091 -0.000133 0.000001 df C 32.577554 20.380217 6.834498 -0.000095 0.000039 -0.000022 df C 20.735588 14.792406 3.216493 -0.000039 -0.000124 0.000086 df C 19.707421 3.660851 7.793294 -0.000010 -0.000084 0.000010 df C 23.112369 4.133945 18.453184 -0.000341 0.000310 0.000034 df C 17.849173 14.061846 23.234945 0.000172 -0.000035 -0.000109 df H 4.410173 14.280567 6.923858 0.000008 -0.000034 0.000020 df H 4.627004 17.527633 7.920932 0.000011 -0.000010 -0.000008 df H 5.496573 15.038423 10.055478 0.000000 0.000005 0.000030 df H 11.878939 6.640453 4.782737 -0.000013 -0.000026 -0.000002 df H 14.445117 5.052271 6.309331 0.000036 -0.000043 -0.000002 df H 14.929044 8.134024 4.991868 0.000065 -0.000069 0.000032 df H 8.094336 16.591082 21.748332 -0.000019 -0.000025 -0.000027 df H 5.427383 14.487841 21.683060 -0.000038 0.000025 -0.000042 df H 5.135576 17.645541 20.485503 -0.000013 -0.000026 -0.000051 df H 14.132976 4.677844 17.361090 -0.000002 -0.000016 -0.000020 df H 12.031861 6.477726 15.400723 0.000014 -0.000018 0.000009 df H 10.873953 5.057521 18.263406 -0.000006 -0.000007 -0.000013 df H 3.695813 22.550760 20.186001 -0.000009 -0.000051 0.000020 df H 3.959155 20.510235 17.471632 0.000010 0.000020 -0.000043 df H 2.339455 23.477974 17.219289 0.000008 0.000043 0.000056 df H 3.380800 26.009086 8.188753 -0.000004 0.000002 0.000006 df H 5.486719 26.071040 5.525708 -0.000042 -0.000001 -0.000003 df H 6.418340 27.485360 8.474037 -0.000055 -0.000002 0.000065 df H 14.043720 17.929152 4.318926 -0.000037 0.000049 -0.000011 df H 16.521128 19.206201 2.397608 -0.000018 0.000057 -0.000076 df H 13.287648 19.865120 1.630717 0.000022 0.000027 -0.000029 df H 15.637557 23.449021 21.896764 -0.000013 0.000076 -0.000003 df H 16.636243 21.053201 24.060991 0.000016 0.000004 -0.000036 df H 13.772163 22.786173 24.654179 -0.000029 0.000076 -0.000053 df H 10.736898 32.599971 18.213692 0.000033 -0.000005 -0.000032 df H 8.872765 29.966492 17.134187 0.000014 -0.000020 0.000009 df H 11.592706 30.953244 15.366910 0.000010 -0.000005 0.000017 df H 21.489599 32.361906 22.266713 -0.000009 -0.000041 0.000005 df H 24.435578 31.130075 21.122389 0.000024 -0.000121 0.000003 df H 22.015891 29.008457 22.156892 0.000049 -0.000058 -0.000015 df H 22.367628 32.506230 9.732390 -0.000034 -0.000014 -0.000004 df H 22.269975 33.451957 6.470410 0.000002 -0.000012 -0.000029 df H 24.932725 31.696925 7.666220 0.000017 0.000016 -0.000008 df H 9.152456 30.035149 6.678773 -0.000004 -0.000071 -0.000062 df H 11.447236 27.993855 5.240389 0.000029 0.000008 0.000036 df H 11.838421 31.371814 5.115963 -0.000071 0.000098 0.000056 df H 20.712361 20.915010 2.549013 0.000069 0.000024 0.000034 df H 22.927773 23.379989 1.833931 0.000002 0.000152 0.000079 df H 20.826892 23.692209 4.478539 0.000106 0.000152 -0.000012 df H 32.035818 27.180279 6.027779 -0.000022 0.000028 0.000008 df H 32.755898 25.548327 8.919350 -0.000001 -0.000005 -0.000014 df H 32.947315 28.928296 8.793573 0.000008 -0.000041 0.000034 df H 27.496251 30.923559 17.910677 0.000038 0.000029 -0.000103 df H 30.885468 30.968658 17.780586 0.000014 -0.000012 0.000051 df H 29.326852 30.173982 20.685406 -0.000007 0.000015 -0.000008 df H 21.650919 19.499432 24.192417 -0.000012 -0.000009 0.000131 df H 24.586481 21.069835 24.852617 -0.000117 0.000000 0.000089 df H 24.258167 19.149931 22.066187 -0.000073 0.000014 0.000005 df H 33.463627 21.899344 17.804746 0.000030 -0.000018 -0.000024 df H 32.990897 19.170657 15.847880 0.000027 -0.000022 -0.000011 df H 34.755434 18.895138 18.739360 0.000026 -0.000035 -0.000025 df H 26.595686 7.691715 20.859001 0.000033 -0.000015 -0.000005 df H 25.969334 10.798693 22.039463 -0.000040 -0.000047 -0.000027 df H 29.133465 9.558349 22.107504 -0.000000 -0.000079 -0.000043 df H 29.010828 9.203370 9.688301 -0.000026 -0.000003 0.000011 df H 30.063437 9.027394 6.460688 0.000001 0.000014 -0.000002 df H 27.137827 7.555308 7.392882 -0.000008 -0.000002 0.000002 df H 33.957847 21.837259 7.351730 0.000000 -0.000034 -0.000013 df H 30.956429 21.244185 5.875805 0.000023 -0.000046 0.000008 df H 33.483491 18.982749 5.600624 0.000013 0.000007 -0.000003 df H 22.397910 15.133559 4.397934 0.000018 0.000078 0.000024 df H 20.090942 16.579634 2.388732 0.000004 0.000015 -0.000049 df H 21.198378 13.451570 1.704202 0.000022 -0.000008 0.000002 df H 17.798580 3.873406 8.557906 -0.000020 0.000003 -0.000019 df H 20.558808 1.904391 8.493613 0.000008 -0.000004 -0.000009 df H 19.655647 3.643177 5.721436 -0.000039 0.000047 -0.000002 df H 24.815077 5.149062 17.860725 0.000012 -0.000096 -0.000093 df H 23.073974 2.259829 17.566809 0.000034 -0.000079 0.000037 df H 23.062158 3.932212 20.516660 -0.000002 -0.000037 0.000019 df H 17.823593 15.956316 24.075408 -0.000011 0.000024 0.000009 df H 17.702973 12.625120 24.722522 -0.000018 0.000007 0.000005 df H 16.273124 13.874788 21.906476 -0.000036 0.000000 0.000008 df binding energy -20.8406171Ha -567.10229eV -13077.946kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8047653Ha Electrostatic = 0.7100495Ha Exchange-correlation = 7.3431867Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3950103Ha ===================== Total DFT-D energy = -18979.0230271Ha Total Energy Binding E Time Iter Ef -18979.023027Ha -20.8406171Ha 55.0m 14 Df binding energy extrapolated to T=0K -20.8406171 Ha -567.10229 eV Evaluating last optimization step: Predicted energy change = -0.148E-04 Ha Actual energy change = -0.239E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323774 9.846881 9.417966 2 S 6.975354 10.331856 11.386100 3 Au 8.948652 11.195327 4.739218 4 S 7.836657 11.882607 2.683860 5 Au 9.530936 12.833871 7.122078 6 Au 11.639803 14.243446 8.391420 7 Au 7.065168 13.521113 5.804172 8 Au 7.747433 8.148137 7.060583 9 Au 5.439273 9.314320 8.218118 10 Au 8.410296 5.685820 5.768859 11 Au 12.385968 11.889334 7.199709 12 Au 14.296556 10.670015 8.792403 13 Au 11.587649 13.919098 5.542721 14 Au 14.606144 10.812855 5.997790 15 Au 7.198959 11.082197 7.065986 16 S 3.816410 7.869270 9.267552 17 S 16.716874 9.941385 5.167296 18 Au 12.736969 8.986252 7.185327 19 Au 10.667110 11.436290 9.471820 20 S 11.713193 12.313410 11.480887 21 Au 11.658682 10.355939 4.816122 22 S 12.875308 10.976924 2.800588 23 Au 12.804270 6.398055 8.344336 24 S 11.307975 15.343215 3.628793 25 S 11.180079 16.331684 9.514567 26 Au 10.436620 6.980754 7.106801 27 S 14.839387 5.727728 9.456120 28 Au 12.649023 6.745455 5.499972 29 S 14.106940 6.369798 3.625921 30 S 16.028308 10.168584 10.392548 31 Au 8.394218 5.896794 8.599019 32 S 7.087680 4.628622 10.175723 33 S 6.662715 4.350090 4.768025 34 S 6.818448 15.762162 4.909415 35 Au 10.879354 8.603206 9.456409 36 S 11.064302 7.229800 11.454965 37 Au 9.568033 8.429280 4.740992 38 S 9.576967 7.138933 2.674850 39 Au 7.232786 13.371079 8.616141 40 Au 5.846412 9.369760 5.397002 41 S 4.598596 8.394054 3.585058 42 S 6.693150 15.123515 10.177617 43 Au 5.473616 6.264715 9.697787 44 Au 5.651264 6.387396 4.186902 45 Au 8.941368 15.706228 9.831676 46 Au 9.065906 15.538414 4.277349 47 Au 15.410754 7.961774 9.878423 48 Au 15.389441 8.161983 4.409767 49 Au 10.531098 5.278025 3.758460 50 S 11.503642 3.328319 4.656647 51 Au 11.077369 3.445969 6.962322 52 Au 10.848165 5.213226 10.254438 53 S 10.712555 3.081624 9.249983 54 Au 13.992631 12.749723 3.871463 55 S 15.137467 14.603223 4.767039 56 Au 15.168570 14.187664 7.079164 57 Au 13.602952 13.147050 10.343600 58 S 15.537908 14.118755 9.396645 59 Au 5.717358 11.980236 3.700695 60 S 3.513295 12.099766 4.533650 61 Au 3.794150 12.365378 6.848642 62 Au 5.365557 11.547965 10.164762 63 S 3.620262 12.775513 9.152722 64 Au 10.012921 9.971269 7.109921 65 C 2.895616 8.276391 4.273070 66 C 7.182540 3.649997 3.148702 67 C 3.390999 8.479732 10.950650 68 C 6.616307 3.153511 9.180661 69 C 2.069863 11.892216 9.591245 70 C 2.839176 13.728162 4.016908 71 C 7.743003 10.345949 1.681509 72 C 7.933419 11.625465 12.271714 73 C 5.707289 16.276169 9.135265 74 C 11.848652 16.306321 11.229644 75 C 12.109451 16.924211 4.126365 76 C 5.907371 15.756946 3.309940 77 C 11.615916 11.836069 1.776060 78 C 16.900114 14.424217 4.284481 79 C 15.467920 15.897628 9.852380 80 C 12.326637 10.820997 12.359574 81 C 17.553599 10.502169 9.417082 82 C 14.471743 5.086085 11.141482 83 C 15.034788 4.847143 4.078917 84 C 17.239299 10.784746 3.616661 85 C 10.972801 7.827804 1.702095 86 C 10.428718 1.937239 4.124033 87 C 12.230539 2.187589 9.765004 88 C 9.445376 7.441208 12.295403 89 H 2.333763 7.556951 3.663948 90 H 2.448505 9.275224 4.191577 91 H 2.908661 7.957991 5.321130 92 H 6.286064 3.513976 2.530915 93 H 7.644027 2.673547 3.338754 94 H 7.900110 4.304340 2.641583 95 H 4.283338 8.779622 11.508721 96 H 2.872048 7.666635 11.474181 97 H 2.717630 9.337618 10.840461 98 H 7.478849 2.475408 9.187093 99 H 6.366986 3.427865 8.149711 100 H 5.754248 2.676325 9.664578 101 H 1.955740 11.933348 10.681972 102 H 2.095095 10.853549 9.245590 103 H 1.237986 12.424009 9.112055 104 H 1.789042 13.763415 4.333302 105 H 2.903447 13.796200 2.924079 106 H 3.396439 14.544626 4.484267 107 H 7.431616 9.487699 2.285477 108 H 8.742604 10.163484 1.268760 109 H 7.031521 10.512169 0.862938 110 H 8.275039 12.408687 11.587269 111 H 8.803521 11.140874 12.732528 112 H 7.287915 12.057924 13.046430 113 H 5.681722 17.251162 9.638271 114 H 4.695265 15.857585 9.067021 115 H 6.134596 16.379751 8.131819 116 H 11.371806 17.125183 11.783037 117 H 12.930751 16.473326 11.177487 118 H 11.650308 15.350614 11.724922 119 H 11.836439 17.201556 5.150159 120 H 11.784763 17.702013 3.423994 121 H 13.193830 16.773290 4.056789 122 H 4.843271 15.893917 3.534255 123 H 6.057616 14.813710 2.773095 124 H 6.264623 16.601249 2.707251 125 H 10.960509 11.067747 1.348880 126 H 12.132855 12.372158 0.970474 127 H 11.021117 12.537377 2.369941 128 H 16.952625 14.383184 3.189763 129 H 17.333675 13.519592 4.719917 130 H 17.434968 15.308195 4.653359 131 H 14.550389 16.364043 9.477922 132 H 16.343886 16.387908 9.409081 133 H 15.519102 15.967384 10.946246 134 H 11.457173 10.318655 12.802076 135 H 13.010605 11.149677 13.151439 136 H 12.836869 10.133707 11.676924 137 H 17.708189 11.588634 9.421866 138 H 17.458031 10.144675 8.386337 139 H 18.391784 9.998877 9.916442 140 H 14.073831 4.070280 11.038108 141 H 13.742380 5.714422 11.662782 142 H 15.416766 5.058061 11.698787 143 H 15.351869 4.870214 5.126828 144 H 15.908885 4.777091 3.418849 145 H 14.360719 3.998097 3.912145 146 H 17.969719 11.555780 3.890368 147 H 16.381437 11.241939 3.109342 148 H 17.718701 10.045238 2.963723 149 H 11.852464 8.008334 2.327286 150 H 10.631669 8.773565 1.264063 151 H 11.217699 7.118264 0.901825 152 H 9.418603 2.049718 4.528649 153 H 10.879253 1.007760 4.494626 154 H 10.401320 1.927886 3.027654 155 H 13.131573 2.724766 9.451488 156 H 12.210221 1.195850 9.295955 157 H 12.203968 2.080837 10.856949 158 H 9.431839 8.443719 12.740157 159 H 9.368010 6.680926 13.082595 160 H 8.611366 7.342222 11.592408 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.143E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.069513 Norm of Displacement of Cartesian Coordinates: 0.095381 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 126 -18979.0230271 -0.0000239 0.000471 0.028404 Step 126 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.239478E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.471428E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.284039E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628013Ha -20.4456033Ha 1.47E-02 55.1m 1 Ef -18978.620995Ha -20.4385847Ha 1.15E-02 55.1m 2 Ef -18978.628852Ha -20.4464415Ha 2.51E-03 55.1m 3 Ef -18978.628140Ha -20.4457296Ha 1.22E-03 55.1m 4 Ef -18978.628033Ha -20.4456228Ha 8.42E-04 55.2m 5 Ef -18978.627994Ha -20.4455838Ha 5.79E-04 55.2m 6 Ef -18978.627991Ha -20.4455812Ha 9.12E-05 55.2m 7 Ef -18978.628012Ha -20.4456021Ha 3.80E-05 55.2m 8 Ef -18978.628016Ha -20.4456061Ha 1.84E-05 55.2m 9 Ef -18978.628017Ha -20.4456074Ha 1.06E-05 55.3m 10 Ef -18978.628019Ha -20.4456089Ha 4.50E-06 55.3m 11 Ef -18978.628020Ha -20.4456098Ha 2.10E-06 55.3m 12 Ef -18978.628020Ha -20.4456103Ha 9.02E-07 55.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17072Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.11496Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729033 18.607529 17.797120 -0.000054 0.000054 -0.000000 df S 13.182239 19.529029 21.514993 -0.000081 -0.000167 -0.000035 df Au 16.912045 21.158438 8.956618 0.000317 -0.000000 0.000050 df S 14.808422 22.455685 5.075768 0.000103 0.000036 -0.000018 df Au 18.009908 24.253106 13.460675 -0.000332 -0.000457 -0.000047 df Au 21.997985 26.912400 15.858920 0.000081 -0.001783 0.001012 df Au 13.350552 25.551299 10.966518 -0.000120 -0.001493 -0.000250 df Au 14.639288 15.397508 13.341268 -0.000040 0.000106 -0.000081 df Au 10.277786 17.602494 15.529112 0.001275 0.000987 0.000044 df Au 15.891254 10.744692 10.901373 0.001370 0.001109 -0.000445 df Au 23.406204 22.463229 13.607417 -0.000368 0.000282 -0.000080 df Au 27.017527 20.163021 16.615934 0.002313 -0.000139 -0.000340 df Au 21.900256 26.296676 10.474268 0.000323 0.001674 -0.000264 df Au 27.603262 20.430600 11.334628 -0.001352 0.000795 -0.000203 df Au 13.603385 20.943793 13.352334 0.000352 0.000190 0.000209 df S 7.211731 14.870864 17.511414 -0.000647 0.000053 -0.000255 df S 31.589294 18.784670 9.758945 0.000079 -0.000362 0.000247 df Au 24.071301 16.979525 13.578688 -0.000503 0.000126 -0.000721 df Au 20.159787 21.609149 17.900298 -0.000067 -0.000115 -0.000158 df S 22.137792 23.264832 21.697497 -0.000126 0.000278 -0.000144 df Au 22.034422 19.570078 9.102131 -0.000312 0.000097 0.000151 df S 24.332342 20.747910 5.294854 -0.000081 0.000051 -0.000076 df Au 24.194904 12.087584 15.768373 -0.001575 0.001075 0.000804 df S 21.368953 28.996196 6.865696 0.000033 -0.000158 -0.000029 df S 21.123446 30.858543 17.980139 -0.000141 0.000630 -0.001070 df Au 19.721565 13.190597 13.427538 -0.000311 -0.000027 0.000002 df S 28.039091 10.820036 17.871557 0.000424 -0.000181 -0.000474 df Au 23.903649 12.745689 10.393470 0.001489 -0.001015 -0.000345 df S 26.657259 12.036095 6.850035 0.000118 0.000139 0.000213 df S 30.298839 19.211644 19.630365 -0.000164 -0.000249 0.000091 df Au 15.862377 11.142103 16.248204 -0.000958 -0.001580 0.000065 df S 13.395965 8.744556 19.228055 0.000006 -0.000238 -0.000554 df S 12.587151 8.219024 9.010240 -0.000242 0.000050 0.000408 df S 12.883556 29.785360 9.273486 0.000077 0.000113 0.000135 df Au 20.557688 16.254851 17.869246 0.000014 0.000171 -0.000029 df S 20.905331 13.661581 21.645649 0.000127 -0.000080 -0.000046 df Au 18.078784 15.930643 8.959067 -0.000051 -0.000526 0.000436 df S 18.101009 13.492972 5.053751 -0.000250 0.000278 -0.000173 df Au 13.668176 25.270596 16.281281 -0.000399 0.001506 -0.000536 df Au 11.047357 17.706544 10.197472 -0.001422 -0.000779 -0.000173 df S 8.687715 15.862968 6.775333 -0.000091 0.000045 0.000071 df S 12.640127 28.587449 19.221755 -0.000054 0.000179 -0.000438 df Au 10.345633 11.836251 18.324846 0.000812 0.000158 0.000837 df Au 10.676490 12.070359 7.912442 0.000103 0.000087 -0.000367 df Au 16.891420 29.683271 18.573853 0.000474 -0.000632 0.001141 df Au 17.131360 29.363421 8.084861 -0.000098 -0.000032 -0.000110 df Au 29.125082 15.042264 18.663178 -0.000577 0.000211 0.000368 df Au 29.081241 15.421995 8.328940 -0.000146 0.000158 -0.000311 df Au 19.900775 9.975657 7.104942 0.000405 0.000070 0.000037 df S 21.736541 6.290549 8.802833 -0.000119 -0.000000 0.000069 df Au 20.932020 6.507518 13.160037 -0.000008 0.000048 -0.000039 df Au 20.498988 9.849835 19.377329 -0.000267 0.000045 0.000106 df S 20.245006 5.818239 17.483689 0.000327 -0.000250 -0.000100 df Au 26.444179 24.096864 7.321361 0.000055 -0.000070 0.000098 df S 28.608173 27.599330 9.014011 -0.000055 0.000194 -0.000125 df Au 28.666717 26.815664 13.383771 0.000014 -0.000098 -0.000001 df Au 25.706982 24.843366 19.547742 0.000271 -0.000447 0.000268 df S 29.363916 26.683205 17.763404 -0.000182 0.000117 -0.000133 df Au 10.801268 22.639805 6.993749 -0.000002 -0.000194 0.000040 df S 6.635403 22.864688 8.565584 -0.000023 0.000028 -0.000073 df Au 7.167775 23.366011 12.940462 0.000090 0.000120 -0.000034 df Au 10.139512 21.824968 19.205584 0.000089 0.000311 0.000087 df S 6.841286 24.144421 17.294017 -0.000053 -0.000140 -0.000144 df Au 18.922537 18.841725 13.435400 0.000358 -0.000377 0.001470 df C 5.470774 15.640499 8.078342 0.000061 0.000068 -0.000039 df C 13.571391 6.895051 5.951081 -0.000059 0.000113 0.000040 df C 6.414596 16.024207 20.693503 0.000152 -0.000063 -0.000131 df C 12.503873 5.955299 17.350231 -0.000020 0.000069 0.000057 df C 3.911784 22.476344 18.125532 -0.000059 -0.000072 0.000023 df C 5.360501 25.942224 7.591666 0.000063 -0.000024 0.000056 df C 14.632545 19.554972 3.176722 -0.000057 -0.000154 -0.000066 df C 14.992926 21.974448 23.186933 -0.000052 -0.000090 0.000060 df C 10.783368 30.762756 17.243253 -0.000013 -0.000006 0.000060 df C 22.384724 30.809710 21.222062 0.000030 0.000095 0.000076 df C 22.891220 31.978935 7.806742 0.000210 0.000117 0.000090 df C 11.156111 29.775345 6.255284 -0.000280 0.000052 -0.000073 df C 21.951527 22.371094 3.360168 -0.000068 -0.000172 -0.000029 df C 31.938843 27.257665 8.103166 -0.000028 0.000012 0.000007 df C 29.227344 30.044533 18.626082 -0.000019 0.000120 0.000055 df C 23.297177 20.444723 23.358520 0.000147 0.000032 -0.000085 df C 33.177479 19.840767 17.780203 0.000017 0.000006 0.000022 df C 27.343617 9.614578 21.059150 0.000031 0.000073 -0.000001 df C 28.410866 9.158972 7.706262 0.000045 -0.000093 0.000011 df C 32.576157 20.380556 6.829545 -0.000011 0.000033 -0.000099 df C 20.739778 14.794500 3.216422 -0.000039 -0.000079 -0.000039 df C 19.706296 3.661883 7.794228 -0.000044 -0.000030 0.000009 df C 23.117115 4.134486 18.456483 -0.000352 0.000261 -0.000074 df C 17.845669 14.060816 23.233626 0.000139 -0.000020 -0.000086 df H 4.408305 14.279991 6.928910 -0.000013 -0.000041 0.000011 df H 4.624834 17.527503 7.923574 -0.000001 -0.000021 -0.000018 df H 5.496840 15.040088 10.059262 -0.000008 0.000008 0.000036 df H 11.877681 6.635756 4.783504 -0.000020 0.000000 -0.000017 df H 14.445258 5.051131 6.311829 0.000021 -0.000026 0.000017 df H 14.925622 8.132870 4.991931 0.000037 -0.000047 0.000017 df H 8.102792 16.595180 21.742691 -0.000042 -0.000027 -0.000025 df H 5.440902 14.486467 21.687859 -0.000011 0.000025 -0.000020 df H 5.138179 17.642989 20.489028 -0.000018 0.000007 -0.000034 df H 14.133052 4.672965 17.364957 -0.000007 -0.000007 -0.000005 df H 12.034322 6.472424 15.401322 0.000023 -0.000002 0.000021 df H 10.873748 5.056054 18.265049 0.000008 0.000007 -0.000008 df H 3.696489 22.556141 20.186660 -0.000010 -0.000080 0.000021 df H 3.959348 20.512559 17.475050 0.000001 0.000001 -0.000038 df H 2.339381 23.479502 17.218612 0.000006 0.000025 0.000024 df H 3.375733 26.007326 8.188556 0.000008 0.000005 0.000010 df H 5.483534 26.073822 5.526703 -0.000013 0.000035 -0.000025 df H 6.412356 27.484863 8.476878 -0.000042 0.000021 0.000048 df H 14.043964 17.931477 4.315822 -0.000022 0.000038 0.000018 df H 16.521951 19.211020 2.397425 -0.000008 0.000034 -0.000047 df H 13.288309 19.871942 1.630342 0.000020 0.000045 0.000008 df H 15.639620 23.453234 21.892614 0.000021 0.000047 -0.000017 df H 16.636650 21.058399 24.058757 0.000024 -0.000014 -0.000001 df H 13.773460 22.792079 24.650984 -0.000008 0.000030 -0.000015 df H 10.728643 32.605063 18.193866 0.000011 -0.000014 -0.000020 df H 8.872162 29.970095 17.105783 0.000003 -0.000014 0.000022 df H 11.599159 30.959484 15.350634 0.000011 -0.000011 0.000026 df H 21.483969 32.357988 22.267108 0.000007 -0.000008 0.000016 df H 24.429495 31.125554 21.124446 -0.000014 -0.000048 -0.000010 df H 22.007766 29.004183 22.157967 0.000007 -0.000034 -0.000015 df H 22.378860 32.503070 9.742350 -0.000027 -0.000020 -0.000015 df H 22.279877 33.451130 6.481017 0.000001 -0.000013 -0.000038 df H 24.939199 31.687734 7.672444 -0.000023 -0.000015 -0.000021 df H 9.146207 30.032566 6.683938 0.000021 -0.000112 -0.000033 df H 11.439406 27.993282 5.239570 0.000065 -0.000011 0.000006 df H 11.828617 31.370905 5.114865 -0.000031 0.000071 0.000036 df H 20.715369 20.917545 2.551802 0.000066 -0.000002 0.000035 df H 22.926924 23.385453 1.837888 -0.000009 0.000063 0.000041 df H 20.824368 23.692651 4.483426 0.000057 0.000055 -0.000001 df H 32.038736 27.184253 6.034286 -0.000016 0.000047 -0.000003 df H 32.754679 25.544923 8.922731 -0.000012 -0.000003 -0.000024 df H 32.952658 28.924818 8.803810 0.000030 -0.000031 0.000026 df H 27.493505 30.924595 17.916499 0.000010 0.000036 -0.000088 df H 30.882873 30.972860 17.791090 -0.000009 -0.000023 0.000048 df H 29.320148 30.175553 20.693423 -0.000056 0.000026 -0.000002 df H 21.654351 19.494759 24.194083 -0.000006 -0.000020 0.000085 df H 24.590705 21.066154 24.853799 -0.000068 -0.000008 0.000017 df H 24.262044 19.146746 22.068055 -0.000038 0.000030 -0.000001 df H 33.468361 21.894058 17.786475 0.000002 -0.000019 -0.000023 df H 32.993354 19.162970 15.833467 0.000022 -0.000017 -0.000024 df H 34.763260 18.891471 18.722437 -0.000001 -0.000027 -0.000014 df H 26.594524 7.693589 20.868289 0.000027 0.000025 -0.000008 df H 25.963046 10.802930 22.040024 -0.000020 -0.000025 -0.000006 df H 29.128409 9.568177 22.114320 -0.000018 -0.000016 -0.000026 df H 29.010801 9.202983 9.686314 -0.000010 -0.000007 0.000014 df H 30.062534 9.026070 6.458670 0.000023 0.000005 -0.000002 df H 27.137210 7.554195 7.391943 -0.000001 -0.000015 0.000003 df H 33.956345 21.836994 7.348492 -0.000033 -0.000033 0.000014 df H 30.954873 21.245718 5.872212 0.000027 -0.000038 0.000024 df H 33.481409 18.983742 5.594599 -0.000010 0.000010 0.000017 df H 22.401232 15.136531 4.399024 0.000049 0.000065 0.000058 df H 20.094895 16.580868 2.387059 -0.000008 0.000007 -0.000046 df H 21.203840 13.452330 1.705840 0.000015 -0.000011 0.000034 df H 17.797251 3.873292 8.558489 -0.000003 -0.000010 -0.000012 df H 20.557980 1.905309 8.494089 0.000014 -0.000020 -0.000006 df H 19.655349 3.644731 5.722335 -0.000029 0.000027 -0.000006 df H 24.817463 5.152391 17.862131 0.000001 -0.000079 -0.000049 df H 23.081678 2.258981 17.573188 0.000043 -0.000073 0.000062 df H 23.068936 3.936196 20.520438 0.000013 -0.000011 0.000043 df H 17.820026 15.955262 24.074097 -0.000005 0.000016 0.000012 df H 17.699870 12.624028 24.721176 -0.000007 0.000008 0.000007 df H 16.269715 13.873555 21.905055 -0.000040 -0.000001 0.000003 df binding energy -20.8406386Ha -567.10287eV -13077.959kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8072219Ha Electrostatic = 0.7126924Ha Exchange-correlation = 7.3429970Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3950284Ha ===================== Total DFT-D energy = -18979.0230487Ha Total Energy Binding E Time Iter Ef -18979.023049Ha -20.8406386Ha 55.4m 14 Df binding energy extrapolated to T=0K -20.8406386 Ha -567.10287 eV Evaluating last optimization step: Predicted energy change = -0.143E-04 Ha Actual energy change = -0.215E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323446 9.846680 9.417830 2 S 6.975741 10.334317 11.385244 3 Au 8.949469 11.196563 4.739638 4 S 7.836280 11.883037 2.685981 5 Au 9.530433 12.834191 7.123082 6 Au 11.640832 14.241429 8.392179 7 Au 7.064808 13.521165 5.803231 8 Au 7.746778 8.148010 7.059895 9 Au 5.438770 9.314839 8.217652 10 Au 8.409290 5.685846 5.768758 11 Au 12.386030 11.887029 7.200735 12 Au 14.297060 10.669811 8.792774 13 Au 11.589116 13.915602 5.542744 14 Au 14.607017 10.811408 5.998027 15 Au 7.198601 11.082978 7.065751 16 S 3.816284 7.869322 9.266641 17 S 16.716334 9.940419 5.164211 18 Au 12.737984 8.985177 7.185532 19 Au 10.668100 11.435069 9.472430 20 S 11.714815 12.311219 11.481821 21 Au 11.660114 10.356039 4.816640 22 S 12.876121 10.979321 2.801916 23 Au 12.803392 6.396474 8.344264 24 S 11.307963 15.344126 3.633170 25 S 11.178046 16.329638 9.514680 26 Au 10.436203 6.980163 7.105547 27 S 14.837648 5.725717 9.457221 28 Au 12.649266 6.744728 5.499987 29 S 14.106414 6.369227 3.624882 30 S 16.033455 10.166364 10.387942 31 Au 8.394008 5.896147 8.598179 32 S 7.088840 4.627420 10.175048 33 S 6.660834 4.349320 4.768014 34 S 6.817684 15.761734 4.907318 35 Au 10.878660 8.601697 9.455998 36 S 11.062625 7.229397 11.454384 37 Au 9.566881 8.430133 4.740934 38 S 9.578641 7.140173 2.674330 39 Au 7.232887 13.372624 8.615683 40 Au 5.846009 9.369899 5.396270 41 S 4.597341 8.394321 3.585352 42 S 6.688867 15.127827 10.171714 43 Au 5.474673 6.263474 9.697091 44 Au 5.649755 6.387359 4.187084 45 Au 8.938555 15.707711 9.828860 46 Au 9.065525 15.538453 4.278324 47 Au 15.412329 7.960023 9.876128 48 Au 15.389130 8.160968 4.407485 49 Au 10.531037 5.278890 3.759773 50 S 11.502482 3.328815 4.658258 51 Au 11.076748 3.443630 6.963992 52 Au 10.847597 5.212308 10.254041 53 S 10.713196 3.078880 9.251970 54 Au 13.993657 12.751511 3.874297 55 S 15.138793 14.604936 4.770009 56 Au 15.169774 14.190238 7.082387 57 Au 13.603549 13.146543 10.344219 58 S 15.538715 14.120144 9.399989 59 Au 5.715785 11.980469 3.700933 60 S 3.511304 12.099472 4.532712 61 Au 3.793023 12.364760 6.847798 62 Au 5.365599 11.549276 10.163157 63 S 3.620252 12.776677 9.151600 64 Au 10.013375 9.970611 7.109708 65 C 2.895009 8.276596 4.274874 66 C 7.181671 3.648704 3.149176 67 C 3.394458 8.479645 10.950530 68 C 6.616764 3.151409 9.181347 69 C 2.070027 11.893969 9.591618 70 C 2.836655 13.728033 4.017337 71 C 7.743209 10.348045 1.681049 72 C 7.933915 11.628377 12.269997 73 C 5.706313 16.278949 9.124737 74 C 11.845486 16.303796 11.230232 75 C 12.113512 16.922524 4.131150 76 C 5.903560 15.756434 3.310154 77 C 11.616248 11.838273 1.778124 78 C 16.901308 14.424135 4.288011 79 C 15.466444 15.898882 9.856498 80 C 12.328335 10.818882 12.360796 81 C 17.556766 10.499282 9.408878 82 C 14.469619 5.087816 11.144022 83 C 15.034383 4.846719 4.077978 84 C 17.238560 10.784926 3.614040 85 C 10.975018 7.828912 1.702057 86 C 10.428123 1.937785 4.124528 87 C 12.233050 2.187876 9.766750 88 C 9.443521 7.440664 12.294706 89 H 2.332774 7.556646 3.666621 90 H 2.447357 9.275155 4.192975 91 H 2.908802 7.958872 5.323132 92 H 6.285398 3.511491 2.531321 93 H 7.644101 2.672943 3.340076 94 H 7.898299 4.303730 2.641616 95 H 4.287813 8.781791 11.505737 96 H 2.879201 7.665908 11.476721 97 H 2.719007 9.336268 10.842327 98 H 7.478889 2.472827 9.189139 99 H 6.368289 3.425059 8.150028 100 H 5.754140 2.675549 9.665448 101 H 1.956098 11.936196 10.682320 102 H 2.095197 10.854779 9.247398 103 H 1.237947 12.424817 9.111697 104 H 1.786361 13.762484 4.333197 105 H 2.901761 13.797672 2.924605 106 H 3.393273 14.544363 4.485771 107 H 7.431746 9.488929 2.283834 108 H 8.743040 10.166034 1.268662 109 H 7.031870 10.515779 0.862740 110 H 8.276131 12.410917 11.585073 111 H 8.803736 11.143625 12.731346 112 H 7.288601 12.061049 13.044739 113 H 5.677353 17.253856 9.627779 114 H 4.694946 15.859491 9.051991 115 H 6.138011 16.383054 8.123206 116 H 11.368827 17.123110 11.783246 117 H 12.927532 16.470934 11.178575 118 H 11.646008 15.348353 11.725491 119 H 11.842382 17.199884 5.155430 120 H 11.790003 17.701576 3.429606 121 H 13.197256 16.768426 4.060082 122 H 4.839964 15.892550 3.536988 123 H 6.053473 14.813407 2.772661 124 H 6.259435 16.600768 2.706670 125 H 10.962101 11.069088 1.350356 126 H 12.132405 12.375049 0.972568 127 H 11.019781 12.537611 2.372527 128 H 16.954169 14.385287 3.193207 129 H 17.333030 13.517791 4.721706 130 H 17.437796 15.306355 4.658776 131 H 14.548936 16.364591 9.481003 132 H 16.342513 16.390132 9.414639 133 H 15.515554 15.968215 10.950488 134 H 11.458989 10.316182 12.802957 135 H 13.012841 11.147729 13.152064 136 H 12.838921 10.132022 11.677912 137 H 17.710694 11.585836 9.412197 138 H 17.459331 10.140607 8.378710 139 H 18.395925 9.996936 9.907487 140 H 14.073216 4.071272 11.043023 141 H 13.739052 5.716664 11.663078 142 H 15.414090 5.063261 11.702394 143 H 15.351855 4.870009 5.125777 144 H 15.908408 4.776391 3.417781 145 H 14.360393 3.997508 3.911648 146 H 17.968924 11.555640 3.888655 147 H 16.380613 11.242750 3.107441 148 H 17.717599 10.045764 2.960534 149 H 11.854221 8.009907 2.327863 150 H 10.633760 8.774217 1.263177 151 H 11.220589 7.118666 0.902692 152 H 9.417900 2.049658 4.528957 153 H 10.878815 1.008246 4.494878 154 H 10.401163 1.928709 3.028129 155 H 13.132836 2.726528 9.452232 156 H 12.214298 1.195401 9.299331 157 H 12.207555 2.082945 10.858948 158 H 9.429951 8.443161 12.739463 159 H 9.366368 6.680348 13.081883 160 H 8.609563 7.341569 11.591656 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.130E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.066805 Norm of Displacement of Cartesian Coordinates: 0.088022 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 127 -18979.0230487 -0.0000215 0.000322 0.029253 Step 127 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.215487E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.321952E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.292527E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.628020Ha -20.4456100Ha 1.47E-02 55.5m 1 Ef -18978.620991Ha -20.4385805Ha 1.15E-02 55.5m 2 Ef -18978.628847Ha -20.4464368Ha 2.51E-03 55.5m 3 Ef -18978.628136Ha -20.4457261Ha 1.23E-03 55.5m 4 Ef -18978.628029Ha -20.4456190Ha 8.42E-04 55.6m 5 Ef -18978.627990Ha -20.4455799Ha 5.79E-04 55.6m 6 Ef -18978.627987Ha -20.4455772Ha 9.12E-05 55.6m 7 Ef -18978.628008Ha -20.4455981Ha 3.80E-05 55.6m 8 Ef -18978.628012Ha -20.4456021Ha 1.84E-05 55.6m 9 Ef -18978.628013Ha -20.4456034Ha 1.06E-05 55.7m 10 Ef -18978.628015Ha -20.4456048Ha 4.77E-06 55.7m 11 Ef -18978.628016Ha -20.4456057Ha 2.21E-06 55.7m 12 Ef -18978.628016Ha -20.4456062Ha 9.35E-07 55.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17068Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.11497Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.728611 18.606867 17.796926 -0.000118 0.000016 0.000108 df S 13.183212 19.532647 21.513749 -0.000055 -0.000140 -0.000064 df Au 16.912372 21.160594 8.957536 0.000185 0.000105 -0.000051 df S 14.806661 22.457926 5.080082 0.000142 -0.000077 0.000097 df Au 18.008966 24.253722 13.462590 -0.000372 -0.000362 -0.000048 df Au 21.999069 26.908413 15.860738 0.000102 -0.001814 0.001011 df Au 13.350699 25.551932 10.965228 -0.000119 -0.001496 -0.000269 df Au 14.638126 15.397423 13.339853 -0.000053 0.000059 -0.000137 df Au 10.276390 17.603459 15.527948 0.001205 0.000960 0.000107 df Au 15.890087 10.744952 10.900416 0.001483 0.001191 -0.000375 df Au 23.406160 22.458996 13.609416 -0.000406 0.000239 -0.000051 df Au 27.017878 20.162309 16.616949 0.002176 -0.000096 -0.000380 df Au 21.902225 26.290124 10.474710 0.000311 0.001650 -0.000355 df Au 27.604424 20.427810 11.334732 -0.001316 0.000779 -0.000205 df Au 13.602731 20.945238 13.351696 0.000359 0.000271 0.000126 df S 7.209547 14.873151 17.509816 -0.000702 0.000122 -0.000408 df S 31.587558 18.782721 9.752669 0.000010 -0.000365 0.000204 df Au 24.073229 16.977506 13.579371 -0.000445 0.000175 -0.000748 df Au 20.161767 21.607046 17.901687 -0.000009 -0.000066 -0.000152 df S 22.142170 23.259870 21.699279 -0.000061 0.000254 -0.000136 df Au 22.037447 19.569268 9.102579 -0.000133 0.000106 0.000120 df S 24.334621 20.750084 5.296553 -0.000126 0.000009 -0.000048 df Au 24.193339 12.085114 15.768776 -0.001539 0.001055 0.000829 df S 21.368622 28.997082 6.873417 -0.000090 -0.000003 0.000170 df S 21.119443 30.854089 17.981329 -0.000230 0.000660 -0.000994 df Au 19.720914 13.189628 13.425296 -0.000321 -0.000032 -0.000075 df S 28.036263 10.817765 17.874498 0.000390 -0.000237 -0.000520 df Au 23.903949 12.744307 10.393790 0.001453 -0.001001 -0.000308 df S 26.654777 12.034289 6.847535 0.000156 0.000137 0.000190 df S 30.307602 19.209723 19.623252 -0.000087 -0.000257 0.000122 df Au 15.861269 11.141543 16.247086 -0.000973 -0.001565 0.000080 df S 13.393703 8.744719 19.226836 0.000021 -0.000224 -0.000540 df S 12.585141 8.217051 9.009452 -0.000343 -0.000004 0.000373 df S 12.883813 29.785099 9.270415 0.000163 0.000090 -0.000176 df Au 20.556507 16.251712 17.868610 0.000045 0.000086 0.000051 df S 20.901595 13.660004 21.644642 0.000151 -0.000028 -0.000134 df Au 18.077291 15.931998 8.958857 -0.000133 -0.000552 0.000488 df S 18.104291 13.494703 5.052836 -0.000224 0.000302 -0.000192 df Au 13.667708 25.273558 16.280704 -0.000350 0.001571 -0.000412 df Au 11.047385 17.706702 10.195840 -0.001461 -0.000848 -0.000254 df S 8.686780 15.862213 6.775877 -0.000042 0.000086 0.000072 df S 12.631464 28.595596 19.211167 -0.000041 0.000148 -0.000498 df Au 10.343850 11.837070 18.323250 0.000849 0.000145 0.000922 df Au 10.675264 12.069257 7.912475 0.000060 0.000125 -0.000333 df Au 16.885569 29.685149 18.568973 0.000478 -0.000620 0.001081 df Au 17.132040 29.362335 8.089412 -0.000047 -0.000127 -0.000015 df Au 29.127946 15.040499 18.660411 -0.000603 0.000223 0.000403 df Au 29.079778 15.419677 8.324073 -0.000153 0.000090 -0.000287 df Au 19.900297 9.975893 7.106032 0.000407 0.000041 0.000066 df S 21.733450 6.289972 8.805318 -0.000149 -0.000017 0.000068 df Au 20.930375 6.502487 13.162901 0.000009 0.000019 -0.000065 df Au 20.497707 9.847332 19.376934 -0.000220 0.000086 0.000090 df S 20.246075 5.813063 17.487332 0.000221 -0.000266 -0.000076 df Au 26.446469 24.098567 7.324612 0.000097 -0.000075 0.000093 df S 28.610380 27.600641 9.018348 -0.000058 0.000194 -0.000140 df Au 28.669579 26.820099 13.388676 0.000013 -0.000077 -0.000003 df Au 25.709250 24.842712 19.548731 0.000236 -0.000362 0.000194 df S 29.366095 26.686466 17.768436 -0.000151 0.000113 -0.000079 df Au 10.797552 22.641052 6.995271 -0.000052 -0.000124 0.000048 df S 6.631445 22.864123 8.566866 -0.000039 0.000034 -0.000072 df Au 7.164204 23.364817 12.942051 0.000090 0.000086 -0.000000 df Au 10.139523 21.826512 19.204014 0.000054 0.000290 0.000048 df S 6.840253 24.145784 17.295245 -0.000047 -0.000154 -0.000095 df Au 18.923316 18.840614 13.435087 0.000395 -0.000434 0.001437 df C 5.471047 15.638261 8.081813 0.000090 0.000034 0.000008 df C 13.570905 6.892438 5.950722 0.000033 -0.000039 0.000034 df C 6.418674 16.025512 20.694184 0.000127 -0.000083 -0.000174 df C 12.501391 5.953647 17.350847 -0.000050 -0.000049 0.000010 df C 3.911544 22.478641 18.130016 -0.000022 0.000029 0.000045 df C 5.356928 25.941829 7.593047 -0.000013 -0.000074 0.000073 df C 14.634416 19.559823 3.177278 -0.000043 -0.000043 -0.000169 df C 14.993985 21.979009 23.184159 -0.000097 0.000035 -0.000019 df C 10.782632 30.768874 17.222992 0.000040 -0.000015 0.000023 df C 22.378102 30.804266 21.224115 0.000111 -0.000092 0.000057 df C 22.894694 31.976489 7.815301 0.000196 0.000027 0.000011 df C 11.154638 29.775343 6.254733 -0.000325 0.000121 0.000132 df C 21.953641 22.373002 3.361995 0.000067 0.000104 0.000043 df C 31.940950 27.257800 8.108122 -0.000055 -0.000021 0.000046 df C 29.225720 30.047125 18.632883 0.000060 0.000111 0.000025 df C 23.301053 20.438805 23.359427 -0.000041 0.000001 0.000136 df C 33.182256 19.840485 17.767114 0.000144 0.000009 -0.000006 df C 27.340151 9.618137 21.064467 0.000025 -0.000082 -0.000025 df C 28.409049 9.157827 7.703023 -0.000011 -0.000021 0.000015 df C 32.574567 20.381538 6.824836 0.000067 0.000012 -0.000136 df C 20.744014 14.796331 3.216558 -0.000005 0.000003 -0.000130 df C 19.705108 3.660835 7.794996 -0.000061 0.000023 -0.000004 df C 23.122644 4.134367 18.458520 -0.000236 0.000101 -0.000135 df C 17.841108 14.059264 23.232001 0.000051 0.000010 -0.000032 df H 4.408302 14.277060 6.933409 -0.000023 -0.000033 0.000006 df H 4.623536 17.524612 7.927203 -0.000016 -0.000023 -0.000029 df H 5.498920 15.038310 10.062800 -0.000010 0.000015 0.000026 df H 11.877266 6.630871 4.783550 -0.000013 0.000031 -0.000025 df H 14.446953 5.049950 6.312376 -0.000009 -0.000003 0.000026 df H 14.922546 8.132312 4.990561 0.000004 -0.000008 -0.000002 df H 8.109003 16.599504 21.738451 -0.000037 -0.000019 -0.000004 df H 5.451304 14.486330 21.692574 0.000016 0.000012 0.000017 df H 5.139172 17.642576 20.494273 -0.000010 0.000038 0.000002 df H 14.129943 4.670617 17.369092 -0.000007 0.000001 0.000015 df H 12.034361 6.469421 15.400980 0.000024 0.000011 0.000021 df H 10.869772 5.056768 18.265167 0.000014 0.000018 -0.000000 df H 3.697149 22.561151 20.191084 0.000005 -0.000094 0.000009 df H 3.959061 20.513704 17.482724 -0.000010 -0.000025 -0.000033 df H 2.338278 23.479349 17.221819 -0.000000 -0.000007 -0.000005 df H 3.371826 26.007207 8.188643 0.000014 0.000005 0.000008 df H 5.482023 26.074292 5.528239 0.000031 0.000061 -0.000025 df H 6.408829 27.484202 8.478817 -0.000017 0.000030 0.000024 df H 14.046875 17.934332 4.314271 0.000004 0.000011 0.000034 df H 16.524849 19.217790 2.399696 0.000001 0.000002 -0.000001 df H 13.290665 19.877360 1.630681 0.000005 0.000044 0.000039 df H 15.641215 23.456756 21.889098 0.000042 -0.000008 -0.000018 df H 16.637383 21.062865 24.056722 0.000016 -0.000024 0.000038 df H 13.774860 22.796261 24.648674 0.000013 -0.000031 0.000027 df H 10.722306 32.611168 18.173459 -0.000013 -0.000012 0.000001 df H 8.872237 29.975812 17.076530 -0.000008 0.000004 0.000027 df H 11.607134 30.965913 15.334113 0.000005 -0.000013 0.000016 df H 21.477330 32.353482 22.267997 0.000023 0.000027 0.000014 df H 24.422776 31.120875 21.127950 -0.000041 0.000042 -0.000018 df H 21.999026 28.999460 22.160343 -0.000036 0.000008 -0.000008 df H 22.385242 32.500185 9.751814 -0.000012 -0.000013 -0.000018 df H 22.284126 33.450613 6.491374 -0.000000 -0.000008 -0.000031 df H 24.942000 31.682271 7.678778 -0.000052 -0.000040 -0.000020 df H 9.145442 30.033597 6.685947 0.000038 -0.000121 0.000016 df H 11.436334 27.993261 5.238344 0.000094 -0.000010 -0.000037 df H 11.827251 31.369770 5.112798 0.000008 0.000022 0.000011 df H 20.719261 20.918161 2.552567 0.000026 -0.000026 0.000017 df H 22.928409 23.387215 1.839355 -0.000016 -0.000048 -0.000014 df H 20.823075 23.691368 4.485358 -0.000021 -0.000064 0.000006 df H 32.041417 27.187304 6.039118 -0.000003 0.000061 -0.000014 df H 32.755122 25.543138 8.925328 -0.000024 -0.000007 -0.000039 df H 32.955992 28.923257 8.811132 0.000035 -0.000011 0.000020 df H 27.490934 30.925602 17.923544 -0.000010 0.000032 -0.000061 df H 30.880394 30.977930 17.799090 -0.000018 -0.000021 0.000036 df H 29.316676 30.176899 20.700385 -0.000105 0.000025 -0.000000 df H 21.658046 19.488467 24.193600 0.000005 -0.000015 0.000002 df H 24.596252 21.059577 24.853521 0.000019 -0.000008 -0.000058 df H 24.266242 19.141808 22.067993 0.000015 0.000028 -0.000004 df H 33.470123 21.894220 17.771725 -0.000025 -0.000013 -0.000012 df H 32.995234 19.161217 15.821186 0.000004 -0.000006 -0.000026 df H 34.770630 18.894095 18.707793 -0.000027 -0.000005 0.000004 df H 26.593641 7.695849 20.877694 0.000014 0.000046 -0.000006 df H 25.957638 10.807467 22.041542 0.000006 0.000006 0.000016 df H 29.123998 9.577995 22.121538 -0.000023 0.000054 0.000004 df H 29.010797 9.202231 9.682516 0.000009 -0.000008 0.000010 df H 30.059882 9.024486 6.454312 0.000031 -0.000001 0.000001 df H 27.135485 7.552698 7.390081 0.000007 -0.000017 -0.000002 df H 33.954931 21.837089 7.345856 -0.000047 -0.000011 0.000029 df H 30.953402 21.248597 5.868809 0.000016 -0.000012 0.000025 df H 33.479093 18.985671 5.588381 -0.000023 0.000008 0.000027 df H 22.404919 15.137833 4.400003 0.000044 0.000033 0.000060 df H 20.099137 16.582540 2.387065 -0.000020 -0.000012 -0.000033 df H 21.208594 13.453736 1.706595 0.000016 -0.000017 0.000060 df H 17.795681 3.870976 8.558518 0.000015 -0.000018 0.000007 df H 20.557271 1.904614 8.495247 0.000015 -0.000022 -0.000008 df H 19.655596 3.643315 5.723077 -0.000011 0.000000 -0.000007 df H 24.820211 5.156060 17.862800 -0.000008 -0.000037 0.000004 df H 23.089301 2.258440 17.576467 0.000012 -0.000043 0.000072 df H 23.076457 3.938299 20.522744 0.000024 0.000036 0.000046 df H 17.815462 15.953698 24.072350 0.000002 0.000000 0.000008 df H 17.695292 12.622351 24.719402 0.000005 0.000007 0.000008 df H 16.265827 13.871924 21.902704 -0.000023 -0.000000 -0.000004 df binding energy -20.8406583Ha -567.10341eV -13077.972kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8090890Ha Electrostatic = 0.7148106Ha Exchange-correlation = 7.3427499Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3950521Ha ===================== Total DFT-D energy = -18979.0230684Ha Total Energy Binding E Time Iter Ef -18979.023068Ha -20.8406583Ha 55.8m 14 Df binding energy extrapolated to T=0K -20.8406583 Ha -567.10341 eV Evaluating last optimization step: Predicted energy change = -0.130E-04 Ha Actual energy change = -0.197E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323222 9.846330 9.417728 2 S 6.976255 10.336232 11.384586 3 Au 8.949642 11.197704 4.740124 4 S 7.835348 11.884222 2.688264 5 Au 9.529934 12.834517 7.124096 6 Au 11.641406 14.239319 8.393141 7 Au 7.064886 13.521500 5.802549 8 Au 7.746163 8.147965 7.059146 9 Au 5.438031 9.315349 8.217036 10 Au 8.408672 5.685984 5.768252 11 Au 12.386007 11.884789 7.201793 12 Au 14.297245 10.669434 8.793311 13 Au 11.590159 13.912134 5.542978 14 Au 14.607632 10.809932 5.998082 15 Au 7.198255 11.083743 7.065413 16 S 3.815128 7.870533 9.265795 17 S 16.715416 9.939388 5.160890 18 Au 12.739004 8.984109 7.185894 19 Au 10.669148 11.433956 9.473165 20 S 11.717132 12.308593 11.482764 21 Au 11.661715 10.355611 4.816877 22 S 12.877327 10.980471 2.802815 23 Au 12.802564 6.395167 8.344477 24 S 11.307788 15.344595 3.637256 25 S 11.175928 16.327281 9.515309 26 Au 10.435858 6.979650 7.104361 27 S 14.836151 5.724514 9.458777 28 Au 12.649425 6.743997 5.500157 29 S 14.105101 6.368271 3.623559 30 S 16.038092 10.165348 10.384178 31 Au 8.393422 5.895851 8.597588 32 S 7.087642 4.627506 10.174403 33 S 6.659770 4.348276 4.767597 34 S 6.817820 15.761595 4.905692 35 Au 10.878035 8.600035 9.455661 36 S 11.060648 7.228563 11.453851 37 Au 9.566090 8.430850 4.740823 38 S 9.580378 7.141090 2.673845 39 Au 7.232639 13.374191 8.615377 40 Au 5.846024 9.369983 5.395406 41 S 4.596846 8.393922 3.585640 42 S 6.684283 15.132138 10.166112 43 Au 5.473730 6.263908 9.696246 44 Au 5.649106 6.386776 4.187101 45 Au 8.935458 15.708704 9.826277 46 Au 9.065885 15.537879 4.280732 47 Au 15.413845 7.959089 9.874664 48 Au 15.388356 8.159742 4.404909 49 Au 10.530783 5.279015 3.760350 50 S 11.500846 3.328510 4.659574 51 Au 11.075878 3.440968 6.965507 52 Au 10.846920 5.210984 10.253832 53 S 10.713761 3.076141 9.253897 54 Au 13.994869 12.752413 3.876018 55 S 15.139961 14.605630 4.772304 56 Au 15.171288 14.192585 7.084982 57 Au 13.604749 13.146197 10.344743 58 S 15.539868 14.121870 9.402652 59 Au 5.713819 11.981129 3.701738 60 S 3.509210 12.099173 4.533390 61 Au 3.791133 12.364129 6.848638 62 Au 5.365604 11.550093 10.162327 63 S 3.619706 12.777398 9.152250 64 Au 10.013788 9.970024 7.109542 65 C 2.895153 8.275411 4.276711 66 C 7.181414 3.647321 3.148986 67 C 3.396616 8.480336 10.950891 68 C 6.615451 3.150534 9.181673 69 C 2.069900 11.895184 9.593991 70 C 2.834764 13.727825 4.018068 71 C 7.744199 10.350612 1.681343 72 C 7.934475 11.630790 12.268528 73 C 5.705923 16.282187 9.114015 74 C 11.841982 16.300915 11.231318 75 C 12.115350 16.921229 4.135679 76 C 5.902780 15.756433 3.309862 77 C 11.617367 11.839283 1.779091 78 C 16.902423 14.424207 4.290633 79 C 15.465585 15.900254 9.860097 80 C 12.330386 10.815750 12.361276 81 C 17.559294 10.499132 9.401952 82 C 14.467785 5.089699 11.146836 83 C 15.033422 4.846113 4.076264 84 C 17.237718 10.785445 3.611548 85 C 10.977259 7.829881 1.702129 86 C 10.427494 1.937230 4.124934 87 C 12.235976 2.187813 9.767828 88 C 9.441108 7.439842 12.293845 89 H 2.332773 7.555095 3.669002 90 H 2.446670 9.273625 4.194895 91 H 2.909903 7.957931 5.325005 92 H 6.285178 3.508906 2.531346 93 H 7.644998 2.672318 3.340366 94 H 7.896671 4.303434 2.640891 95 H 4.291100 8.784079 11.503493 96 H 2.884706 7.665836 11.479216 97 H 2.719533 9.336049 10.845102 98 H 7.477244 2.471584 9.191328 99 H 6.368310 3.423470 8.149848 100 H 5.752036 2.675926 9.665510 101 H 1.956447 11.938847 10.684662 102 H 2.095045 10.855385 9.251459 103 H 1.237363 12.424737 9.113394 104 H 1.784293 13.762421 4.333243 105 H 2.900961 13.797921 2.925418 106 H 3.391406 14.544013 4.486797 107 H 7.433286 9.490440 2.283014 108 H 8.744573 10.169616 1.269865 109 H 7.033117 10.518646 0.862919 110 H 8.276975 12.412781 11.583212 111 H 8.804124 11.145988 12.730269 112 H 7.289342 12.063262 13.043516 113 H 5.674000 17.257087 9.616980 114 H 4.694986 15.862516 9.036511 115 H 6.142231 16.386455 8.114463 116 H 11.365313 17.120726 11.783717 117 H 12.923976 16.468458 11.180430 118 H 11.641383 15.345853 11.726748 119 H 11.845760 17.198357 5.160438 120 H 11.792251 17.701302 3.435087 121 H 13.198738 16.765536 4.063435 122 H 4.839559 15.893095 3.538051 123 H 6.051847 14.813396 2.772012 124 H 6.258711 16.600167 2.705576 125 H 10.964161 11.069414 1.350760 126 H 12.133191 12.375981 0.973345 127 H 11.019097 12.536932 2.373549 128 H 16.955588 14.386902 3.195764 129 H 17.333264 13.516846 4.723080 130 H 17.439560 15.305529 4.662650 131 H 14.547576 16.365124 9.484731 132 H 16.341201 16.392815 9.418873 133 H 15.513717 15.968927 10.954172 134 H 11.460944 10.312853 12.802702 135 H 13.015776 11.144248 13.151917 136 H 12.841142 10.129408 11.677879 137 H 17.711626 11.585922 9.404392 138 H 17.460326 10.139679 8.372211 139 H 18.399825 9.998325 9.899738 140 H 14.072749 4.072468 11.048000 141 H 13.736191 5.719065 11.663882 142 H 15.411756 5.068457 11.706214 143 H 15.351853 4.869611 5.123767 144 H 15.907004 4.775552 3.415475 145 H 14.359480 3.996716 3.910662 146 H 17.968176 11.555690 3.887260 147 H 16.379835 11.244273 3.105640 148 H 17.716373 10.046784 2.957244 149 H 11.856173 8.010596 2.328381 150 H 10.636005 8.775102 1.263180 151 H 11.223105 7.119411 0.903091 152 H 9.417069 2.048432 4.528973 153 H 10.878439 1.007878 4.495491 154 H 10.401294 1.927959 3.028522 155 H 13.134290 2.728469 9.452587 156 H 12.218332 1.195115 9.301066 157 H 12.211535 2.084058 10.860168 158 H 9.427536 8.442333 12.738539 159 H 9.363945 6.679461 13.080944 160 H 8.607505 7.340706 11.590412 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.128E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.067376 Norm of Displacement of Cartesian Coordinates: 0.094008 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 128 -18979.0230684 -0.0000197 0.000293 0.029951 Step 128 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.196870E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.292538E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.299508E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627997Ha -20.4455872Ha 1.47E-02 55.9m 1 Ef -18978.620976Ha -20.4385658Ha 1.15E-02 55.9m 2 Ef -18978.628831Ha -20.4464214Ha 2.51E-03 55.9m 3 Ef -18978.628122Ha -20.4457120Ha 1.23E-03 56.0m 4 Ef -18978.628014Ha -20.4456044Ha 8.42E-04 56.0m 5 Ef -18978.627975Ha -20.4455653Ha 5.78E-04 56.0m 6 Ef -18978.627973Ha -20.4455626Ha 9.13E-05 56.0m 7 Ef -18978.627994Ha -20.4455836Ha 3.80E-05 56.0m 8 Ef -18978.627998Ha -20.4455875Ha 1.84E-05 56.1m 9 Ef -18978.627999Ha -20.4455889Ha 1.06E-05 56.1m 10 Ef -18978.628000Ha -20.4455902Ha 4.85E-06 56.1m 11 Ef -18978.628001Ha -20.4455911Ha 2.23E-06 56.1m 12 Ef -18978.628002Ha -20.4455916Ha 9.43E-07 56.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17067Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11496Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.728840 18.605999 17.796951 -0.000140 -0.000030 0.000213 df S 13.185031 19.535608 21.513099 -0.000051 -0.000114 -0.000090 df Au 16.912118 21.162216 8.958627 0.000017 0.000191 -0.000140 df S 14.804574 22.461003 5.084419 0.000154 -0.000163 0.000177 df Au 18.008073 24.254192 13.464639 -0.000378 -0.000252 -0.000074 df Au 21.999429 26.904046 15.862907 0.000095 -0.001838 0.000996 df Au 13.351572 25.552795 10.964530 -0.000109 -0.001485 -0.000285 df Au 14.637310 15.397308 13.338636 -0.000067 0.000028 -0.000196 df Au 10.274919 17.604227 15.526908 0.001122 0.000908 0.000159 df Au 15.889892 10.745224 10.899050 0.001572 0.001254 -0.000364 df Au 23.406056 22.454696 13.611541 -0.000437 0.000212 -0.000006 df Au 27.017831 20.161349 16.618315 0.002049 -0.000072 -0.000396 df Au 21.903474 26.283384 10.475517 0.000278 0.001615 -0.000412 df Au 27.605305 20.424885 11.334677 -0.001271 0.000760 -0.000231 df Au 13.602238 20.946451 13.351073 0.000373 0.000334 0.000008 df S 7.205899 14.877307 17.508978 -0.000594 0.000059 -0.000560 df S 31.585431 18.780756 9.746248 -0.000048 -0.000342 0.000164 df Au 24.075416 16.975420 13.580508 -0.000371 0.000216 -0.000763 df Au 20.163751 21.604872 17.903475 0.000036 -0.000032 -0.000133 df S 22.147309 23.254006 21.701301 -0.000028 0.000216 -0.000106 df Au 22.040611 19.567336 9.102679 0.000047 0.000077 0.000078 df S 24.337068 20.750165 5.297440 -0.000125 -0.000038 0.000007 df Au 24.192177 12.083073 15.769860 -0.001513 0.001047 0.000840 df S 21.368237 28.997113 6.880487 -0.000239 0.000100 0.000325 df S 21.115557 30.848784 17.983493 -0.000260 0.000676 -0.000911 df Au 19.720703 13.188681 13.423385 -0.000299 -0.000020 -0.000183 df S 28.034451 10.817528 17.878367 0.000380 -0.000280 -0.000563 df Au 23.904459 12.742741 10.394689 0.001409 -0.000973 -0.000256 df S 26.651368 12.031623 6.844946 0.000170 0.000057 0.000161 df S 30.315953 19.210351 19.617170 0.000001 -0.000241 0.000131 df Au 15.859946 11.141541 16.246712 -0.000974 -0.001535 0.000092 df S 13.387709 8.747281 19.225916 -0.000033 -0.000229 -0.000461 df S 12.585073 8.214476 9.008301 -0.000438 0.000011 0.000355 df S 12.885216 29.785154 9.268515 0.000247 0.000053 -0.000430 df Au 20.555476 16.248546 17.868424 0.000064 0.000024 0.000123 df S 20.897242 13.658202 21.644428 0.000185 0.000001 -0.000232 df Au 18.076608 15.933065 8.958710 -0.000182 -0.000564 0.000525 df S 18.106927 13.495760 5.052221 -0.000209 0.000312 -0.000197 df Au 13.666741 25.276335 16.280607 -0.000311 0.001644 -0.000290 df Au 11.048293 17.706487 10.194397 -0.001470 -0.000913 -0.000318 df S 8.687099 15.859876 6.776939 0.000019 0.000105 0.000085 df S 12.622208 28.603843 19.201176 -0.000019 0.000118 -0.000520 df Au 10.339263 11.841080 18.321441 0.000760 0.000267 0.000956 df Au 10.675777 12.066892 7.912670 0.000054 0.000111 -0.000304 df Au 16.879269 29.686380 18.564772 0.000440 -0.000618 0.001030 df Au 17.133611 29.361403 8.095175 0.000019 -0.000149 0.000065 df Au 29.131139 15.040751 18.658731 -0.000640 0.000215 0.000428 df Au 29.077892 15.416978 8.319048 -0.000144 0.000049 -0.000255 df Au 19.899301 9.974952 7.105674 0.000392 0.000038 0.000047 df S 21.729878 6.288626 8.807510 -0.000202 -0.000058 0.000064 df Au 20.928366 6.498499 13.165596 0.000039 -0.000009 -0.000061 df Au 20.496378 9.844720 19.377522 -0.000176 0.000099 0.000085 df S 20.247053 5.808971 17.490809 0.000060 -0.000215 -0.000066 df Au 26.448753 24.098521 7.326088 0.000122 -0.000072 0.000053 df S 28.612209 27.599784 9.021745 -0.000059 0.000156 -0.000122 df Au 28.672385 26.823544 13.392655 0.000020 -0.000049 -0.000006 df Au 25.712085 24.842283 19.550024 0.000223 -0.000272 0.000138 df S 29.368355 26.689898 17.772390 -0.000121 0.000149 -0.000046 df Au 10.794000 22.642755 6.997555 -0.000095 -0.000023 0.000024 df S 6.628119 22.863493 8.570419 -0.000063 0.000033 -0.000039 df Au 7.159919 23.363367 12.946033 0.000082 0.000044 0.000039 df Au 10.139847 21.827148 19.203928 0.000038 0.000263 0.000023 df S 6.838727 24.146097 17.299030 -0.000049 -0.000183 -0.000025 df Au 18.924194 18.839434 13.435018 0.000412 -0.000488 0.001426 df C 5.472340 15.633779 8.085379 0.000078 -0.000025 0.000051 df C 13.571448 6.890650 5.949028 0.000101 -0.000160 0.000016 df C 6.419502 16.028189 20.695868 0.000035 -0.000066 -0.000157 df C 12.496201 5.955158 17.350134 -0.000056 -0.000141 -0.000039 df C 3.911027 22.479682 18.137034 0.000017 0.000101 0.000048 df C 5.355386 25.941447 7.594811 -0.000075 -0.000090 0.000053 df C 14.637369 19.564379 3.179766 -0.000011 0.000085 -0.000189 df C 14.995856 21.983415 23.181386 -0.000094 0.000139 -0.000090 df C 10.782445 30.775511 17.202512 0.000077 -0.000021 -0.000012 df C 22.370344 30.797594 21.227441 0.000139 -0.000236 0.000018 df C 22.893563 31.974789 7.825435 0.000087 -0.000088 -0.000082 df C 11.159338 29.775467 6.252401 -0.000220 0.000123 0.000315 df C 21.956619 22.373337 3.362199 0.000182 0.000322 0.000096 df C 31.942910 27.257895 8.111874 -0.000055 -0.000039 0.000069 df C 29.224697 30.049625 18.638642 0.000102 0.000070 -0.000001 df C 23.306450 20.431102 23.358354 -0.000214 -0.000031 0.000289 df C 33.185643 19.843960 17.754391 0.000213 0.000010 -0.000039 df C 27.337475 9.622984 21.070401 0.000012 -0.000190 -0.000034 df C 28.406378 9.155727 7.698592 -0.000056 0.000054 0.000013 df C 32.571933 20.382795 6.820096 0.000110 -0.000012 -0.000117 df C 20.747743 14.797617 3.217508 0.000046 0.000083 -0.000148 df C 19.704137 3.658376 7.796098 -0.000049 0.000055 -0.000023 df C 23.128558 4.134412 18.459201 -0.000038 -0.000099 -0.000125 df C 17.835382 14.057490 23.230332 -0.000057 0.000041 0.000034 df H 4.409751 14.272169 6.937388 -0.000017 -0.000017 0.000005 df H 4.623221 17.519529 7.931572 -0.000027 -0.000016 -0.000036 df H 5.502040 15.033639 10.066209 -0.000005 0.000023 0.000008 df H 11.877396 6.626490 4.783096 0.000002 0.000052 -0.000024 df H 14.450624 5.049767 6.310182 -0.000040 0.000014 0.000023 df H 14.919552 8.133491 4.987730 -0.000023 0.000029 -0.000015 df H 8.111567 16.604805 21.736170 -0.000008 -0.000003 0.000024 df H 5.457691 14.487208 21.696964 0.000038 -0.000008 0.000050 df H 5.137156 17.643519 20.500021 0.000006 0.000052 0.000038 df H 14.124038 4.671305 17.372381 -0.000002 0.000006 0.000033 df H 12.032867 6.470122 15.399149 0.000020 0.000017 0.000009 df H 10.862430 5.060279 18.262502 0.000010 0.000022 0.000005 df H 3.697591 22.565586 20.198003 0.000025 -0.000085 -0.000010 df H 3.958689 20.513539 17.493255 -0.000017 -0.000046 -0.000025 df H 2.336736 23.477665 17.227560 -0.000009 -0.000040 -0.000022 df H 3.369931 26.008559 8.188949 0.000012 0.000003 -0.000000 df H 5.482619 26.072865 5.530121 0.000072 0.000066 -0.000003 df H 6.408344 27.483439 8.480108 0.000008 0.000022 0.000003 df H 14.051420 17.937098 4.315169 0.000031 -0.000019 0.000028 df H 16.529130 19.224738 2.404464 0.000007 -0.000025 0.000040 df H 13.294390 19.880351 1.632177 -0.000016 0.000024 0.000050 df H 15.642539 23.460372 21.885377 0.000040 -0.000062 -0.000006 df H 16.639472 21.067873 24.054207 -0.000004 -0.000024 0.000063 df H 13.777071 22.800209 24.646425 0.000024 -0.000078 0.000057 df H 10.717064 32.617985 18.152480 -0.000030 -0.000005 0.000022 df H 8.872709 29.982666 17.046580 -0.000016 0.000022 0.000019 df H 11.616126 30.972322 15.317552 -0.000004 -0.000011 -0.000006 df H 21.469203 32.347640 22.269935 0.000030 0.000048 0.000003 df H 24.415151 31.114351 21.133826 -0.000045 0.000109 -0.000017 df H 21.988812 28.993433 22.163748 -0.000061 0.000047 0.000003 df H 22.384994 32.496586 9.762746 0.000006 0.000002 -0.000013 df H 22.282683 33.450756 6.503751 -0.000001 0.000000 -0.000011 df H 24.940951 31.681244 7.688311 -0.000055 -0.000047 -0.000007 df H 9.150172 30.036487 6.682572 0.000037 -0.000094 0.000055 df H 11.439539 27.993004 5.236192 0.000100 0.000009 -0.000077 df H 11.834396 31.368168 5.109530 0.000026 -0.000025 -0.000011 df H 20.723112 20.918144 2.551423 -0.000031 -0.000039 -0.000014 df H 22.931775 23.386961 1.839495 -0.000016 -0.000135 -0.000062 df H 20.823467 23.689684 4.485224 -0.000091 -0.000153 0.000008 df H 32.043842 27.189197 6.042799 0.000010 0.000065 -0.000021 df H 32.757146 25.542552 8.927615 -0.000030 -0.000014 -0.000053 df H 32.957394 28.923086 8.816337 0.000022 0.000007 0.000017 df H 27.488158 30.926383 17.931455 -0.000017 0.000020 -0.000033 df H 30.877592 30.983292 17.804462 -0.000015 -0.000007 0.000020 df H 29.316217 30.178010 20.706199 -0.000132 0.000015 -0.000004 df H 21.663407 19.479985 24.190949 0.000018 0.000004 -0.000080 df H 24.603269 21.050475 24.851712 0.000104 -0.000001 -0.000106 df H 24.271684 19.135668 22.065171 0.000061 0.000012 -0.000004 df H 33.469882 21.898249 17.757240 -0.000037 -0.000003 0.000002 df H 32.995384 19.163150 15.809377 -0.000019 0.000006 -0.000014 df H 34.777567 18.901274 18.692793 -0.000038 0.000020 0.000021 df H 26.593666 7.699321 20.887150 0.000002 0.000040 -0.000000 df H 25.952818 10.812931 22.043770 0.000025 0.000032 0.000028 df H 29.120355 9.588505 22.129405 -0.000015 0.000106 0.000033 df H 29.010722 9.200263 9.677266 0.000023 -0.000005 0.000000 df H 30.055705 9.021971 6.447949 0.000023 -0.000004 0.000005 df H 27.132522 7.550505 7.387341 0.000013 -0.000009 -0.000009 df H 33.952762 21.837472 7.342603 -0.000038 0.000021 0.000029 df H 30.950730 21.251756 5.865532 -0.000003 0.000017 0.000011 df H 33.475645 18.988084 5.581730 -0.000022 0.000003 0.000024 df H 22.408387 15.137276 4.401536 0.000008 -0.000003 0.000031 df H 20.103468 16.584501 2.389260 -0.000028 -0.000033 -0.000014 df H 21.212164 13.455670 1.706913 0.000024 -0.000023 0.000068 df H 17.794061 3.867365 8.558250 0.000026 -0.000019 0.000028 df H 20.556788 1.902944 8.497707 0.000011 -0.000014 -0.000013 df H 19.656651 3.639725 5.724165 0.000008 -0.000020 -0.000003 df H 24.823193 5.160401 17.862543 -0.000013 0.000010 0.000042 df H 23.096567 2.259069 17.576287 -0.000041 -0.000005 0.000063 df H 23.084326 3.938619 20.523425 0.000030 0.000083 0.000029 df H 17.809452 15.951962 24.070421 0.000008 -0.000014 -0.000003 df H 17.689009 12.620445 24.717508 0.000012 0.000004 0.000007 df H 16.261346 13.870037 21.899693 0.000005 0.000002 -0.000011 df binding energy -20.8406788Ha -567.10397eV -13077.985kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8146833Ha Electrostatic = 0.7206142Ha Exchange-correlation = 7.3425552Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3950872Ha ===================== Total DFT-D energy = -18979.0230889Ha Total Energy Binding E Time Iter Ef -18979.023089Ha -20.8406788Ha 56.2m 14 Df binding energy extrapolated to T=0K -20.8406788 Ha -567.10397 eV Evaluating last optimization step: Predicted energy change = -0.128E-04 Ha Actual energy change = -0.205E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323344 9.845871 9.417741 2 S 6.977218 10.337799 11.384242 3 Au 8.949508 11.198562 4.740701 4 S 7.834243 11.885851 2.690559 5 Au 9.529462 12.834766 7.125180 6 Au 11.641597 14.237008 8.394289 7 Au 7.065347 13.521957 5.802179 8 Au 7.745731 8.147905 7.058502 9 Au 5.437253 9.315756 8.216486 10 Au 8.408569 5.686128 5.767529 11 Au 12.385952 11.882513 7.202917 12 Au 14.297221 10.668926 8.794034 13 Au 11.590820 13.908568 5.543405 14 Au 14.608099 10.808384 5.998053 15 Au 7.197994 11.084385 7.065084 16 S 3.813198 7.872732 9.265352 17 S 16.714291 9.938348 5.157492 18 Au 12.740162 8.983005 7.186495 19 Au 10.670198 11.432806 9.474111 20 S 11.719851 12.305490 11.483834 21 Au 11.663389 10.354588 4.816930 22 S 12.878622 10.980514 2.803285 23 Au 12.801949 6.394087 8.345051 24 S 11.307584 15.344612 3.640997 25 S 11.173871 16.324473 9.516455 26 Au 10.435746 6.979150 7.103349 27 S 14.835193 5.724389 9.460825 28 Au 12.649695 6.743168 5.500633 29 S 14.103296 6.366861 3.622189 30 S 16.042511 10.165680 10.380959 31 Au 8.392722 5.895850 8.597390 32 S 7.084471 4.628862 10.173917 33 S 6.659734 4.346913 4.766988 34 S 6.818563 15.761625 4.904687 35 Au 10.877489 8.598360 9.455563 36 S 11.058344 7.227609 11.453738 37 Au 9.565729 8.431415 4.740745 38 S 9.581773 7.141649 2.673520 39 Au 7.232128 13.375661 8.615326 40 Au 5.846505 9.369869 5.394643 41 S 4.597015 8.392685 3.586201 42 S 6.679385 15.136502 10.160825 43 Au 5.471303 6.266030 9.695289 44 Au 5.649378 6.385524 4.187205 45 Au 8.932125 15.709356 9.824054 46 Au 9.066716 15.537386 4.283782 47 Au 15.415535 7.959222 9.873775 48 Au 15.387358 8.158314 4.402251 49 Au 10.530257 5.278517 3.760161 50 S 11.498956 3.327798 4.660733 51 Au 11.074814 3.438857 6.966933 52 Au 10.846216 5.209601 10.254143 53 S 10.714279 3.073975 9.255737 54 Au 13.996078 12.752388 3.876799 55 S 15.140929 14.605177 4.774102 56 Au 15.172773 14.194408 7.087088 57 Au 13.606249 13.145970 10.345427 58 S 15.541064 14.123686 9.404744 59 Au 5.711939 11.982030 3.702947 60 S 3.507449 12.098839 4.535271 61 Au 3.788866 12.363361 6.850746 62 Au 5.365776 11.550429 10.162281 63 S 3.618898 12.777564 9.154253 64 Au 10.014252 9.969399 7.109505 65 C 2.895838 8.273040 4.278598 66 C 7.181701 3.646375 3.148090 67 C 3.397054 8.481752 10.951782 68 C 6.612705 3.151334 9.181296 69 C 2.069627 11.895735 9.597705 70 C 2.833948 13.727622 4.019001 71 C 7.745762 10.353023 1.682660 72 C 7.935465 11.633122 12.267061 73 C 5.705824 16.285699 9.103178 74 C 11.837876 16.297385 11.233078 75 C 12.114752 16.920329 4.141042 76 C 5.905267 15.756498 3.308628 77 C 11.618942 11.839460 1.779199 78 C 16.903460 14.424257 4.292619 79 C 15.465044 15.901577 9.863145 80 C 12.333242 10.811674 12.360709 81 C 17.561086 10.500972 9.395219 82 C 14.466369 5.092264 11.149976 83 C 15.032008 4.845002 4.073919 84 C 17.236325 10.786110 3.609040 85 C 10.979233 7.830562 1.702632 86 C 10.426980 1.935929 4.125518 87 C 12.239106 2.187837 9.768189 88 C 9.438078 7.438903 12.292962 89 H 2.333540 7.552507 3.671108 90 H 2.446503 9.270936 4.197207 91 H 2.911554 7.955459 5.326808 92 H 6.285247 3.506587 2.531105 93 H 7.646941 2.672222 3.339205 94 H 7.895087 4.304058 2.639393 95 H 4.292456 8.786884 11.502286 96 H 2.888086 7.666300 11.481539 97 H 2.718466 9.336548 10.848144 98 H 7.474119 2.471948 9.193068 99 H 6.367519 3.423841 8.148879 100 H 5.748150 2.677784 9.664100 101 H 1.956681 11.941194 10.688323 102 H 2.094848 10.855297 9.257032 103 H 1.236547 12.423845 9.116432 104 H 1.783291 13.763137 4.333405 105 H 2.901277 13.797166 2.926414 106 H 3.391150 14.543610 4.487480 107 H 7.435691 9.491903 2.283489 108 H 8.746839 10.173293 1.272388 109 H 7.035088 10.520229 0.863711 110 H 8.277675 12.414694 11.581243 111 H 8.805229 11.148638 12.728938 112 H 7.290512 12.065351 13.042326 113 H 5.671226 17.260694 9.605879 114 H 4.695235 15.866144 9.020661 115 H 6.146989 16.389847 8.105699 116 H 11.361013 17.117634 11.784742 117 H 12.919942 16.465006 11.183539 118 H 11.635978 15.342664 11.728550 119 H 11.845629 17.196453 5.166223 120 H 11.791488 17.701378 3.441637 121 H 13.198183 16.764992 4.068479 122 H 4.842063 15.894624 3.536265 123 H 6.053543 14.813260 2.770874 124 H 6.262493 16.599320 2.703847 125 H 10.966198 11.069405 1.350155 126 H 12.134973 12.375847 0.973419 127 H 11.019304 12.536041 2.373478 128 H 16.956871 14.387903 3.197712 129 H 17.334335 13.516537 4.724291 130 H 17.440302 15.305438 4.665405 131 H 14.546107 16.365537 9.488917 132 H 16.339718 16.395652 9.421716 133 H 15.513474 15.969515 10.957249 134 H 11.463781 10.308364 12.801299 135 H 13.019489 11.139432 13.150959 136 H 12.844022 10.126159 11.676386 137 H 17.711499 11.588054 9.396727 138 H 17.460406 10.140702 8.365962 139 H 18.403496 10.002123 9.891800 140 H 14.072762 4.074305 11.053004 141 H 13.733640 5.721956 11.665061 142 H 15.409828 5.074018 11.710377 143 H 15.351813 4.868570 5.120989 144 H 15.904794 4.774221 3.412108 145 H 14.357913 3.995555 3.909212 146 H 17.967028 11.555893 3.885538 147 H 16.378421 11.245945 3.103906 148 H 17.714549 10.048061 2.953724 149 H 11.858008 8.010301 2.329193 150 H 10.638297 8.776140 1.264342 151 H 11.224994 7.120434 0.903259 152 H 9.416212 2.046522 4.528831 153 H 10.878184 1.006995 4.496793 154 H 10.401852 1.926060 3.029098 155 H 13.135868 2.730766 9.452451 156 H 12.222177 1.195448 9.300971 157 H 12.215699 2.084227 10.860529 158 H 9.424356 8.441415 12.737518 159 H 9.360620 6.678452 13.079942 160 H 8.605134 7.339708 11.588818 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.129E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.069782 Norm of Displacement of Cartesian Coordinates: 0.105638 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 129 -18979.0230889 -0.0000205 0.000315 0.029407 Step 129 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.204841E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.314717E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.294073E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627946Ha -20.4455362Ha 1.47E-02 56.3m 1 Ef -18978.620948Ha -20.4385384Ha 1.15E-02 56.3m 2 Ef -18978.628804Ha -20.4463937Ha 2.51E-03 56.3m 3 Ef -18978.628095Ha -20.4456851Ha 1.23E-03 56.4m 4 Ef -18978.627987Ha -20.4455770Ha 8.41E-04 56.4m 5 Ef -18978.627948Ha -20.4455381Ha 5.78E-04 56.4m 6 Ef -18978.627946Ha -20.4455356Ha 9.13E-05 56.4m 7 Ef -18978.627967Ha -20.4455565Ha 3.81E-05 56.4m 8 Ef -18978.627971Ha -20.4455605Ha 1.84E-05 56.5m 9 Ef -18978.627972Ha -20.4455618Ha 1.06E-05 56.5m 10 Ef -18978.627973Ha -20.4455632Ha 4.79E-06 56.5m 11 Ef -18978.627974Ha -20.4455641Ha 2.21E-06 56.5m 12 Ef -18978.627975Ha -20.4455646Ha 9.35E-07 56.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17067Ha -4.644eV Energy of Lowest Unoccupied Molecular Orbital: -0.11495Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.730017 18.605099 17.797147 -0.000092 -0.000073 0.000308 df S 13.188031 19.538452 21.512979 -0.000057 -0.000097 -0.000115 df Au 16.912071 21.162933 8.959769 -0.000137 0.000237 -0.000211 df S 14.803084 22.464064 5.088221 0.000139 -0.000202 0.000225 df Au 18.007313 24.254356 13.466778 -0.000351 -0.000135 -0.000114 df Au 21.999257 26.899189 15.865263 0.000067 -0.001853 0.000973 df Au 13.352975 25.553569 10.964434 -0.000098 -0.001471 -0.000301 df Au 14.637094 15.397006 13.337791 -0.000083 0.000013 -0.000254 df Au 10.273812 17.604627 15.526329 0.001040 0.000843 0.000192 df Au 15.890813 10.745294 10.897615 0.001632 0.001293 -0.000404 df Au 23.406012 22.450213 13.613715 -0.000457 0.000194 0.000046 df Au 27.017600 20.160170 16.619927 0.001944 -0.000071 -0.000398 df Au 21.904166 26.276431 10.476601 0.000241 0.001569 -0.000422 df Au 27.606153 20.421783 11.334647 -0.001221 0.000738 -0.000268 df Au 13.602058 20.947231 13.350552 0.000382 0.000375 -0.000125 df S 7.201676 14.882549 17.509381 -0.000374 -0.000100 -0.000657 df S 31.583370 18.778852 9.740159 -0.000087 -0.000297 0.000135 df Au 24.078046 16.973228 13.582111 -0.000278 0.000254 -0.000766 df Au 20.165561 21.602406 17.905698 0.000054 -0.000035 -0.000096 df S 22.152408 23.247341 21.703704 -0.000031 0.000168 -0.000067 df Au 22.043739 19.564415 9.102594 0.000191 0.000018 0.000036 df S 24.339006 20.749032 5.297571 -0.000094 -0.000066 0.000077 df Au 24.191672 12.081405 15.771622 -0.001496 0.001044 0.000838 df S 21.368219 28.996442 6.886709 -0.000382 0.000110 0.000397 df S 21.112128 30.842511 17.986491 -0.000222 0.000665 -0.000847 df Au 19.721191 13.187655 13.421893 -0.000255 0.000001 -0.000313 df S 28.034025 10.819624 17.883057 0.000398 -0.000308 -0.000590 df Au 23.905518 12.740910 10.396243 0.001358 -0.000941 -0.000189 df S 26.647805 12.028212 6.842661 0.000160 -0.000065 0.000131 df S 30.324321 19.213489 19.611552 0.000077 -0.000207 0.000125 df Au 15.858942 11.141924 16.247062 -0.000968 -0.001511 0.000104 df S 13.379647 8.751648 19.225343 -0.000139 -0.000253 -0.000345 df S 12.587129 8.211250 9.007197 -0.000506 0.000070 0.000357 df S 12.887026 29.785344 9.268083 0.000321 0.000007 -0.000525 df Au 20.554602 16.245695 17.868891 0.000055 0.000014 0.000186 df S 20.892288 13.656863 21.645590 0.000204 0.000011 -0.000313 df Au 18.076847 15.933812 8.958617 -0.000196 -0.000545 0.000544 df S 18.108374 13.496138 5.051924 -0.000199 0.000307 -0.000193 df Au 13.665494 25.278604 16.281085 -0.000285 0.001699 -0.000173 df Au 11.050088 17.705703 10.193481 -0.001446 -0.000966 -0.000356 df S 8.688359 15.855904 6.778876 0.000071 0.000097 0.000116 df S 12.612605 28.612009 19.191953 -0.000011 0.000104 -0.000525 df Au 10.333465 11.847516 18.319558 0.000590 0.000473 0.000924 df Au 10.677888 12.063209 7.913369 0.000097 0.000046 -0.000298 df Au 16.872817 29.687170 18.561471 0.000385 -0.000623 0.001006 df Au 17.135454 29.361364 8.100541 0.000073 -0.000082 0.000090 df Au 29.134994 15.043230 18.657639 -0.000668 0.000200 0.000429 df Au 29.076118 15.414039 8.314359 -0.000119 0.000052 -0.000228 df Au 19.897978 9.973422 7.104125 0.000362 0.000054 -0.000011 df S 21.726735 6.287542 8.809533 -0.000257 -0.000098 0.000065 df Au 20.926363 6.497266 13.168026 0.000069 -0.000026 -0.000035 df Au 20.495093 9.842879 19.379331 -0.000138 0.000085 0.000086 df S 20.247966 5.807103 17.493804 -0.000105 -0.000117 -0.000072 df Au 26.450553 24.097089 7.326587 0.000129 -0.000065 -0.000006 df S 28.613508 27.597058 9.024781 -0.000063 0.000088 -0.000079 df Au 28.674400 26.825650 13.396174 0.000028 -0.000016 -0.000009 df Au 25.714677 24.841777 19.551901 0.000222 -0.000195 0.000109 df S 29.369998 26.692897 17.775696 -0.000094 0.000200 -0.000044 df Au 10.791768 22.644282 7.000139 -0.000114 0.000081 -0.000020 df S 6.626337 22.862547 8.574774 -0.000079 0.000017 0.000009 df Au 7.155923 23.361534 12.950849 0.000059 0.000002 0.000071 df Au 10.140794 21.827216 19.204834 0.000043 0.000234 0.000013 df S 6.837389 24.145568 17.303739 -0.000051 -0.000207 0.000043 df Au 18.925324 18.838012 13.435219 0.000412 -0.000537 0.001432 df C 5.474236 15.628017 8.089154 0.000026 -0.000080 0.000071 df C 13.572915 6.890224 5.946221 0.000116 -0.000190 -0.000009 df C 6.417494 16.031960 20.698426 -0.000077 -0.000019 -0.000075 df C 12.489393 5.959835 17.347912 -0.000036 -0.000170 -0.000071 df C 3.910503 22.479818 18.144413 0.000048 0.000113 0.000026 df C 5.356226 25.940959 7.596607 -0.000097 -0.000067 0.000008 df C 14.640486 19.567707 3.183594 0.000025 0.000180 -0.000118 df C 14.998985 21.988359 23.178191 -0.000046 0.000174 -0.000120 df C 10.781999 30.781977 17.182579 0.000076 -0.000018 -0.000031 df C 22.361502 30.789223 21.232099 0.000099 -0.000269 -0.000031 df C 22.889113 31.973497 7.838404 -0.000065 -0.000192 -0.000151 df C 11.168524 29.775162 6.248545 -0.000003 0.000056 0.000408 df C 21.959340 22.373173 3.361710 0.000219 0.000383 0.000103 df C 31.944564 27.257381 8.115246 -0.000029 -0.000028 0.000069 df C 29.223596 30.051683 18.643432 0.000091 0.000010 -0.000015 df C 23.313795 20.422207 23.355302 -0.000289 -0.000046 0.000306 df C 33.187738 19.849165 17.740419 0.000189 0.000010 -0.000061 df C 27.335566 9.629970 21.076853 -0.000005 -0.000200 -0.000019 df C 28.403301 9.152365 7.693521 -0.000075 0.000102 0.000005 df C 32.567927 20.383757 6.815216 0.000099 -0.000025 -0.000048 df C 20.750276 14.798104 3.219062 0.000086 0.000119 -0.000088 df C 19.703771 3.655655 7.798030 -0.000011 0.000061 -0.000038 df C 23.134083 4.135620 18.458753 0.000164 -0.000257 -0.000048 df C 17.828604 14.055945 23.228942 -0.000141 0.000058 0.000087 df H 4.411916 14.266354 6.941120 0.000002 -0.000000 0.000009 df H 4.624106 17.513450 7.936491 -0.000030 -0.000004 -0.000035 df H 5.505439 15.027274 10.069714 0.000004 0.000029 -0.000009 df H 11.877903 6.622852 4.782496 0.000016 0.000054 -0.000015 df H 14.456524 5.051182 6.305209 -0.000056 0.000017 0.000011 df H 14.916570 8.136866 4.983667 -0.000030 0.000046 -0.000017 df H 8.110466 16.611534 21.735882 0.000026 0.000015 0.000041 df H 5.460381 14.488956 21.700965 0.000046 -0.000027 0.000063 df H 5.132068 17.645030 20.505003 0.000024 0.000041 0.000056 df H 14.116224 4.674762 17.373840 0.000005 0.000004 0.000043 df H 12.030571 6.474905 15.395861 0.000013 0.000014 -0.000005 df H 10.852930 5.066472 18.256953 -0.000004 0.000019 0.000003 df H 3.697388 22.569645 20.205208 0.000034 -0.000051 -0.000024 df H 3.958535 20.512522 17.504259 -0.000016 -0.000052 -0.000011 df H 2.335499 23.475295 17.233382 -0.000016 -0.000060 -0.000025 df H 3.370480 26.010480 8.189498 0.000003 -0.000002 -0.000013 df H 5.484996 26.070205 5.531971 0.000092 0.000049 0.000026 df H 6.410739 27.482482 8.480954 0.000022 0.000005 -0.000003 df H 14.055757 17.939337 4.318097 0.000046 -0.000039 0.000005 df H 16.533433 19.230061 2.410384 0.000007 -0.000035 0.000058 df H 13.298517 19.881121 1.634525 -0.000033 -0.000008 0.000037 df H 15.643924 23.464751 21.880805 0.000019 -0.000087 0.000012 df H 16.643535 21.074301 24.050657 -0.000025 -0.000015 0.000064 df H 13.780587 22.805254 24.643509 0.000021 -0.000089 0.000060 df H 10.711847 32.624821 18.131621 -0.000031 0.000005 0.000032 df H 8.873075 29.989162 17.017172 -0.000014 0.000034 0.000002 df H 11.624976 30.978253 15.301622 -0.000008 -0.000003 -0.000026 df H 21.459817 32.339777 22.273398 0.000024 0.000049 -0.000007 df H 24.406810 31.104593 21.142302 -0.000026 0.000124 -0.000007 df H 21.976937 28.985309 22.167622 -0.000054 0.000062 0.000011 df H 22.378768 32.491307 9.776391 0.000020 0.000018 -0.000002 df H 22.277497 33.451631 6.519542 -0.000001 0.000010 0.000011 df H 24.937277 31.683774 7.702687 -0.000028 -0.000029 0.000013 df H 9.158638 30.039793 6.674070 0.000017 -0.000043 0.000062 df H 11.447833 27.991863 5.233700 0.000073 0.000035 -0.000094 df H 11.847631 31.366002 5.105496 0.000016 -0.000045 -0.000024 df H 20.725849 20.918765 2.549177 -0.000073 -0.000034 -0.000040 df H 22.935589 23.386936 1.839782 -0.000006 -0.000159 -0.000082 df H 20.825257 23.688869 4.484615 -0.000121 -0.000170 0.000007 df H 32.045858 27.189277 6.046168 0.000016 0.000060 -0.000021 df H 32.760007 25.542368 8.930549 -0.000028 -0.000023 -0.000062 df H 32.957342 28.923289 8.820349 -0.000002 0.000011 0.000020 df H 27.484752 30.926708 17.939822 -0.000013 0.000009 -0.000017 df H 30.873992 30.988184 17.807277 -0.000003 0.000012 0.000009 df H 29.318171 30.179008 20.710912 -0.000126 0.000002 -0.000012 df H 21.671424 19.469216 24.186744 0.000026 0.000027 -0.000117 df H 24.611496 21.039909 24.848721 0.000144 0.000010 -0.000105 df H 24.278990 19.129241 22.059517 0.000078 -0.000009 -0.000000 df H 33.468911 21.903938 17.740295 -0.000029 0.000006 0.000013 df H 32.993277 19.165969 15.796735 -0.000033 0.000011 0.000006 df H 34.784036 18.910462 18.675557 -0.000029 0.000038 0.000031 df H 26.594673 7.704835 20.896431 0.000003 0.000013 0.000005 df H 25.948247 10.819997 22.046334 0.000024 0.000039 0.000023 df H 29.117333 9.600164 22.137953 -0.000000 0.000116 0.000047 df H 29.010541 9.196648 9.671273 0.000025 -0.000001 -0.000009 df H 30.050680 9.018135 6.440428 0.000004 -0.000004 0.000007 df H 27.128581 7.547496 7.384023 0.000015 0.000003 -0.000014 df H 33.949449 21.837804 7.337953 -0.000012 0.000043 0.000015 df H 30.946228 21.254004 5.862371 -0.000022 0.000035 -0.000010 df H 33.470691 18.990214 5.574742 -0.000007 -0.000002 0.000011 df H 22.411075 15.134978 4.403289 -0.000037 -0.000027 -0.000013 df H 20.107281 16.586451 2.393149 -0.000026 -0.000044 -0.000000 df H 21.213760 13.457782 1.706644 0.000034 -0.000027 0.000054 df H 17.792805 3.863977 8.558149 0.000025 -0.000014 0.000037 df H 20.556677 1.901312 8.501955 0.000003 -0.000000 -0.000016 df H 19.658633 3.635214 5.726092 0.000019 -0.000026 0.000005 df H 24.826066 5.165860 17.861877 -0.000013 0.000040 0.000048 df H 23.103275 2.261740 17.572963 -0.000086 0.000027 0.000040 df H 23.091364 3.937642 20.522696 0.000027 0.000109 0.000002 df H 17.801896 15.950501 24.068719 0.000010 -0.000020 -0.000013 df H 17.681125 12.618785 24.715845 0.000014 -0.000000 0.000003 df H 16.256208 13.868278 21.896515 0.000031 0.000003 -0.000013 df binding energy -20.8407011Ha -567.10457eV -13077.999kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8270588Ha Electrostatic = 0.7330435Ha Exchange-correlation = 7.3425283Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3951365Ha ===================== Total DFT-D energy = -18979.0231112Ha Total Energy Binding E Time Iter Ef -18979.023111Ha -20.8407011Ha 56.7m 14 Df binding energy extrapolated to T=0K -20.8407011 Ha -567.10457 eV Evaluating last optimization step: Predicted energy change = -0.129E-04 Ha Actual energy change = -0.223E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323967 9.845394 9.417845 2 S 6.978805 10.339304 11.384178 3 Au 8.949483 11.198942 4.741306 4 S 7.833455 11.887471 2.692570 5 Au 9.529059 12.834852 7.126312 6 Au 11.641505 14.234438 8.395536 7 Au 7.066090 13.522366 5.802129 8 Au 7.745616 8.147745 7.058055 9 Au 5.436667 9.315968 8.216179 10 Au 8.409056 5.686165 5.766769 11 Au 12.385928 11.880141 7.204068 12 Au 14.297098 10.668303 8.794887 13 Au 11.591186 13.904888 5.543978 14 Au 14.608547 10.806742 5.998037 15 Au 7.197899 11.084797 7.064808 16 S 3.810963 7.875506 9.265566 17 S 16.713200 9.937341 5.154270 18 Au 12.741553 8.981845 7.187344 19 Au 10.671155 11.431501 9.475287 20 S 11.722550 12.301963 11.485106 21 Au 11.665044 10.353042 4.816885 22 S 12.879647 10.979915 2.803354 23 Au 12.801682 6.393204 8.345983 24 S 11.307575 15.344256 3.644289 25 S 11.172057 16.321154 9.518041 26 Au 10.436005 6.978607 7.102560 27 S 14.834967 5.725498 9.463306 28 Au 12.650255 6.742199 5.501455 29 S 14.101411 6.365056 3.620980 30 S 16.046940 10.167340 10.377987 31 Au 8.392191 5.896052 8.597575 32 S 7.080204 4.631173 10.173613 33 S 6.660822 4.345207 4.766403 34 S 6.819520 15.761725 4.904458 35 Au 10.877027 8.596852 9.455810 36 S 11.055723 7.226901 11.454353 37 Au 9.565855 8.431810 4.740696 38 S 9.582539 7.141848 2.673363 39 Au 7.231468 13.376861 8.615579 40 Au 5.847454 9.369454 5.394158 41 S 4.597682 8.390583 3.587227 42 S 6.674303 15.140823 10.155944 43 Au 5.468234 6.269436 9.694293 44 Au 5.650495 6.383575 4.187575 45 Au 8.928710 15.709774 9.822307 46 Au 9.067692 15.537365 4.286622 47 Au 15.417575 7.960535 9.873197 48 Au 15.386419 8.156758 4.399769 49 Au 10.529556 5.277708 3.759341 50 S 11.497293 3.327224 4.661804 51 Au 11.073754 3.438205 6.968219 52 Au 10.845536 5.208627 10.255100 53 S 10.714762 3.072987 9.257322 54 Au 13.997030 12.751631 3.877063 55 S 15.141617 14.603734 4.775708 56 Au 15.173839 14.195523 7.088950 57 Au 13.607621 13.145702 10.346420 58 S 15.541934 14.125273 9.406493 59 Au 5.710758 11.982838 3.704314 60 S 3.506507 12.098339 4.537575 61 Au 3.786751 12.362391 6.853294 62 Au 5.366277 11.550465 10.162760 63 S 3.618191 12.777284 9.156744 64 Au 10.014850 9.968647 7.109612 65 C 2.896841 8.269990 4.280596 66 C 7.182478 3.646150 3.146604 67 C 3.395992 8.483748 10.953135 68 C 6.609102 3.153809 9.180120 69 C 2.069349 11.895808 9.601610 70 C 2.834393 13.727364 4.019951 71 C 7.747412 10.354785 1.684685 72 C 7.937121 11.635739 12.265370 73 C 5.705588 16.289121 9.092629 74 C 11.833197 16.292955 11.235543 75 C 12.112397 16.919646 4.147905 76 C 5.910128 15.756337 3.306588 77 C 11.620382 11.839373 1.778940 78 C 16.904335 14.423985 4.294403 79 C 15.464461 15.902666 9.865679 80 C 12.337129 10.806967 12.359093 81 C 17.562194 10.503726 9.387825 82 C 14.465358 5.095961 11.153390 83 C 15.030380 4.843223 4.071236 84 C 17.234205 10.786620 3.606457 85 C 10.980573 7.830819 1.703454 86 C 10.426787 1.934489 4.126540 87 C 12.242029 2.188476 9.767951 88 C 9.434491 7.438086 12.292227 89 H 2.334686 7.549429 3.673082 90 H 2.446971 9.267719 4.199810 91 H 2.913353 7.952091 5.328663 92 H 6.285515 3.504663 2.530788 93 H 7.650063 2.672970 3.336573 94 H 7.893509 4.305844 2.637243 95 H 4.291874 8.790445 11.502133 96 H 2.889509 7.667225 11.483656 97 H 2.715774 9.337348 10.850780 98 H 7.469984 2.473777 9.193840 99 H 6.366304 3.426372 8.147139 100 H 5.743123 2.681062 9.661163 101 H 1.956574 11.943342 10.692136 102 H 2.094767 10.854759 9.262855 103 H 1.235893 12.422591 9.119513 104 H 1.783581 13.764153 4.333696 105 H 2.902535 13.795758 2.927393 106 H 3.392417 14.543103 4.487928 107 H 7.437986 9.493088 2.285039 108 H 8.749116 10.176110 1.275521 109 H 7.037272 10.520636 0.864954 110 H 8.278408 12.417012 11.578823 111 H 8.807379 11.152040 12.727060 112 H 7.292373 12.068021 13.040783 113 H 5.668465 17.264312 9.594841 114 H 4.695429 15.869581 9.005100 115 H 6.151672 16.392986 8.097270 116 H 11.356046 17.113473 11.786574 117 H 12.915528 16.459842 11.188024 118 H 11.629694 15.338365 11.730600 119 H 11.842334 17.193659 5.173443 120 H 11.788744 17.701841 3.449993 121 H 13.196239 16.766331 4.076086 122 H 4.846543 15.896374 3.531766 123 H 6.057932 14.812656 2.769555 124 H 6.269496 16.598173 2.701712 125 H 10.967647 11.069734 1.348966 126 H 12.136991 12.375833 0.973571 127 H 11.020251 12.535609 2.373156 128 H 16.957938 14.387946 3.199494 129 H 17.335849 13.516439 4.725843 130 H 17.440274 15.305545 4.667528 131 H 14.544304 16.365709 9.493345 132 H 16.337813 16.398241 9.423205 133 H 15.514508 15.970043 10.959743 134 H 11.468024 10.302665 12.799074 135 H 13.023843 11.133840 13.149377 136 H 12.847888 10.122758 11.673394 137 H 17.710985 11.591065 9.387760 138 H 17.459290 10.142194 8.359272 139 H 18.406919 10.006986 9.882679 140 H 14.073295 4.077223 11.057915 141 H 13.731221 5.725696 11.666418 142 H 15.408229 5.080188 11.714900 143 H 15.351717 4.866657 5.117817 144 H 15.902135 4.772191 3.408128 145 H 14.355827 3.993963 3.907457 146 H 17.965275 11.556068 3.883078 147 H 16.376038 11.247134 3.102233 148 H 17.711927 10.049189 2.950026 149 H 11.859430 8.009085 2.330120 150 H 10.640315 8.777172 1.266400 151 H 11.225838 7.121551 0.903117 152 H 9.415547 2.044729 4.528778 153 H 10.878125 1.006131 4.499041 154 H 10.402900 1.923672 3.030117 155 H 13.137389 2.733656 9.452098 156 H 12.225727 1.196862 9.299212 157 H 12.219424 2.083710 10.860143 158 H 9.420358 8.440642 12.736617 159 H 9.356448 6.677573 13.079062 160 H 8.602415 7.338777 11.587137 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.121E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.068285 Norm of Displacement of Cartesian Coordinates: 0.106759 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 130 -18979.0231112 -0.0000223 0.000312 0.025320 Step 130 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.223179E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.311643E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.253201E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627888Ha -20.4454780Ha 1.47E-02 56.7m 1 Ef -18978.620912Ha -20.4385018Ha 1.15E-02 56.7m 2 Ef -18978.628767Ha -20.4463568Ha 2.51E-03 56.7m 3 Ef -18978.628059Ha -20.4456485Ha 1.23E-03 56.8m 4 Ef -18978.627950Ha -20.4455404Ha 8.40E-04 56.8m 5 Ef -18978.627912Ha -20.4455018Ha 5.78E-04 56.8m 6 Ef -18978.627910Ha -20.4454996Ha 9.13E-05 56.8m 7 Ef -18978.627931Ha -20.4455205Ha 3.81E-05 56.8m 8 Ef -18978.627934Ha -20.4455244Ha 1.85E-05 56.9m 9 Ef -18978.627936Ha -20.4455258Ha 1.07E-05 56.9m 10 Ef -18978.627937Ha -20.4455272Ha 4.82E-06 56.9m 11 Ef -18978.627938Ha -20.4455281Ha 2.22E-06 56.9m 12 Ef -18978.627939Ha -20.4455286Ha 9.36E-07 56.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17068Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.11494Ha -3.128eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.731967 18.604477 17.797237 0.000024 -0.000100 0.000374 df S 13.191770 19.541578 21.513010 -0.000060 -0.000092 -0.000138 df Au 16.912891 21.162522 8.960641 -0.000223 0.000230 -0.000248 df S 14.803012 22.466098 5.090619 0.000099 -0.000186 0.000239 df Au 18.006798 24.254116 13.468702 -0.000297 -0.000024 -0.000156 df Au 21.998769 26.894164 15.867406 0.000024 -0.001861 0.000943 df Au 13.354544 25.553993 10.964849 -0.000092 -0.001463 -0.000317 df Au 14.637575 15.396470 13.337328 -0.000101 0.000015 -0.000301 df Au 10.273477 17.604575 15.526395 0.000977 0.000787 0.000207 df Au 15.892660 10.745022 10.896404 0.001661 0.001309 -0.000471 df Au 23.406105 22.445801 13.615615 -0.000461 0.000180 0.000090 df Au 27.017340 20.158802 16.621475 0.001865 -0.000096 -0.000396 df Au 21.904459 26.269925 10.477784 0.000217 0.001514 -0.000380 df Au 27.607114 20.418690 11.334763 -0.001172 0.000716 -0.000299 df Au 13.602274 20.947429 13.350096 0.000379 0.000387 -0.000245 df S 7.198177 14.887513 17.511145 -0.000138 -0.000292 -0.000659 df S 31.581959 18.777150 9.735247 -0.000104 -0.000243 0.000121 df Au 24.080974 16.971065 13.583917 -0.000172 0.000289 -0.000759 df Au 20.166894 21.599706 17.908090 0.000032 -0.000086 -0.000043 df S 22.156405 23.240530 21.706341 -0.000062 0.000126 -0.000037 df Au 22.046523 19.561100 9.102453 0.000266 -0.000046 0.000004 df S 24.339858 20.748023 5.297119 -0.000059 -0.000056 0.000139 df Au 24.191876 12.080171 15.773766 -0.001485 0.001041 0.000831 df S 21.369001 28.995569 6.891611 -0.000466 0.000024 0.000362 df S 21.109659 30.835761 17.989869 -0.000129 0.000621 -0.000825 df Au 19.722401 13.186565 13.420811 -0.000207 0.000017 -0.000443 df S 28.034906 10.823724 17.888023 0.000436 -0.000315 -0.000591 df Au 23.907185 12.738979 10.398133 0.001304 -0.000916 -0.000119 df S 26.645043 12.024670 6.841018 0.000124 -0.000173 0.000105 df S 30.332436 19.218407 19.606244 0.000123 -0.000161 0.000113 df Au 15.858670 11.142463 16.247743 -0.000963 -0.001502 0.000117 df S 13.372229 8.756454 19.224973 -0.000255 -0.000288 -0.000241 df S 12.590889 8.207670 9.006458 -0.000532 0.000134 0.000378 df S 12.888370 29.785613 9.269340 0.000371 -0.000031 -0.000410 df Au 20.553861 16.243575 17.869965 0.000017 0.000071 0.000234 df S 20.887157 13.656542 21.648262 0.000187 0.000005 -0.000345 df Au 18.077986 15.934155 8.958403 -0.000178 -0.000490 0.000546 df S 18.108469 13.495838 5.051767 -0.000186 0.000286 -0.000187 df Au 13.664281 25.279920 16.282083 -0.000276 0.001717 -0.000070 df Au 11.052471 17.704408 10.193268 -0.001396 -0.001001 -0.000358 df S 8.689958 15.850940 6.781640 0.000094 0.000069 0.000160 df S 12.603737 28.619220 19.184300 -0.000039 0.000121 -0.000531 df Au 10.328529 11.854466 18.317989 0.000403 0.000687 0.000837 df Au 10.680894 12.058702 7.914601 0.000179 -0.000047 -0.000322 df Au 16.867052 29.687545 18.559364 0.000339 -0.000633 0.001020 df Au 17.136915 29.362149 8.104188 0.000089 0.000034 0.000048 df Au 29.139368 15.047456 18.656844 -0.000673 0.000184 0.000399 df Au 29.074975 15.411290 8.310721 -0.000083 0.000101 -0.000217 df Au 19.896892 9.972095 7.102037 0.000322 0.000081 -0.000079 df S 21.725306 6.287619 8.811168 -0.000286 -0.000113 0.000074 df Au 20.925058 6.499799 13.169752 0.000079 -0.000026 -0.000005 df Au 20.493999 9.842588 19.382020 -0.000112 0.000051 0.000083 df S 20.248845 5.808197 17.495689 -0.000209 -0.000011 -0.000087 df Au 26.451433 24.095103 7.327192 0.000127 -0.000059 -0.000055 df S 28.614190 27.593462 9.027929 -0.000078 0.000012 -0.000024 df Au 28.675020 26.826369 13.399604 0.000031 0.000015 -0.000009 df Au 25.716133 24.840858 19.554249 0.000218 -0.000150 0.000106 df S 29.370395 26.694839 17.778758 -0.000077 0.000231 -0.000069 df Au 10.791864 22.644925 7.002304 -0.000100 0.000149 -0.000062 df S 6.626725 22.861142 8.577826 -0.000072 -0.000014 0.000048 df Au 7.153305 23.359560 12.954238 0.000023 -0.000032 0.000083 df Au 10.142282 21.827332 19.205703 0.000069 0.000209 0.000015 df S 6.836827 24.144904 17.307000 -0.000043 -0.000204 0.000081 df Au 18.926668 18.836349 13.435540 0.000394 -0.000576 0.001448 df C 5.476217 15.622629 8.093205 -0.000041 -0.000099 0.000059 df C 13.575071 6.891000 5.943006 0.000071 -0.000113 -0.000031 df C 6.414496 16.036273 20.701369 -0.000145 0.000035 0.000050 df C 12.482715 5.966281 17.344819 -0.000004 -0.000125 -0.000071 df C 3.910121 22.479960 18.149267 0.000061 0.000060 -0.000010 df C 5.358985 25.940165 7.597677 -0.000069 -0.000014 -0.000034 df C 14.642515 19.569190 3.187083 0.000047 0.000200 0.000005 df C 15.002980 21.993899 23.174566 0.000023 0.000122 -0.000093 df C 10.780630 30.786984 17.165378 0.000035 -0.000001 -0.000032 df C 22.352869 30.779574 21.237481 0.000009 -0.000173 -0.000073 df C 22.884206 31.972368 7.853194 -0.000180 -0.000237 -0.000164 df C 11.178144 29.774512 6.244765 0.000218 -0.000038 0.000360 df C 21.960448 22.373676 3.361775 0.000151 0.000255 0.000056 df C 31.945698 27.255705 8.118922 0.000007 0.000009 0.000044 df C 29.221880 30.052996 18.647250 0.000034 -0.000043 -0.000014 df C 23.322349 20.413432 23.351034 -0.000219 -0.000032 0.000174 df C 33.188937 19.853709 17.725404 0.000079 0.000007 -0.000058 df C 27.334209 9.638855 21.083179 -0.000017 -0.000108 0.000017 df C 28.400656 9.148220 7.688836 -0.000063 0.000104 -0.000008 df C 32.563127 20.383852 6.810574 0.000042 -0.000023 0.000040 df C 20.750948 14.797672 3.220215 0.000087 0.000086 0.000018 df C 19.704394 3.653950 7.800941 0.000038 0.000043 -0.000038 df C 23.138073 4.138518 18.457653 0.000284 -0.000300 0.000059 df C 17.821533 14.055068 23.228165 -0.000162 0.000052 0.000104 df H 4.413714 14.261380 6.944978 0.000023 0.000006 0.000015 df H 4.626213 17.508224 7.941779 -0.000022 0.000006 -0.000028 df H 5.508402 15.021112 10.073497 0.000012 0.000031 -0.000016 df H 11.878718 6.619817 4.782169 0.000023 0.000034 -0.000002 df H 14.464131 5.053984 6.298716 -0.000048 0.000004 -0.000005 df H 14.913853 8.141738 4.979090 -0.000014 0.000033 -0.000006 df H 8.107495 16.619327 21.736926 0.000046 0.000025 0.000035 df H 5.460968 14.491560 21.704646 0.000040 -0.000035 0.000045 df H 5.125786 17.646583 20.508105 0.000031 0.000009 0.000047 df H 14.108286 4.679626 17.373014 0.000008 -0.000003 0.000039 df H 12.027971 6.482317 15.392056 0.000010 0.000003 -0.000014 df H 10.843698 5.073888 18.250255 -0.000019 0.000013 -0.000005 df H 3.696190 22.573654 20.209812 0.000020 -0.000005 -0.000026 df H 3.958627 20.511702 17.512392 -0.000004 -0.000040 0.000006 df H 2.335160 23.473712 17.236255 -0.000018 -0.000060 -0.000018 df H 3.373138 26.011696 8.190082 -0.000008 -0.000007 -0.000026 df H 5.487969 26.067258 5.532997 0.000082 0.000021 0.000045 df H 6.414885 27.481288 8.481107 0.000018 -0.000009 0.000008 df H 14.057716 17.940742 4.321354 0.000041 -0.000037 -0.000021 df H 16.536030 19.232201 2.414974 0.000004 -0.000024 0.000043 df H 13.301569 19.880849 1.636656 -0.000036 -0.000034 0.000008 df H 15.645486 23.469923 21.875495 -0.000010 -0.000066 0.000024 df H 16.648993 21.081888 24.046158 -0.000035 -0.000000 0.000040 df H 13.785020 22.811737 24.639765 0.000005 -0.000057 0.000036 df H 10.706030 32.630344 18.113116 -0.000017 0.000010 0.000027 df H 8.872839 29.993277 16.991852 -0.000003 0.000029 -0.000014 df H 11.631821 30.982667 15.288031 -0.000005 0.000006 -0.000029 df H 21.450781 32.330187 22.278236 0.000009 0.000026 -0.000009 df H 24.398983 31.091862 21.152102 0.000008 0.000076 0.000006 df H 21.964893 28.975331 22.171125 -0.000019 0.000045 0.000011 df H 22.370068 32.484530 9.791736 0.000023 0.000028 0.000011 df H 22.272175 33.453090 6.537476 -0.000001 0.000017 0.000024 df H 24.933421 31.687578 7.720236 0.000014 0.000008 0.000032 df H 9.167192 30.042740 6.663992 -0.000013 0.000008 0.000030 df H 11.457001 27.989860 5.232454 0.000020 0.000047 -0.000076 df H 11.861715 31.363665 5.102027 -0.000015 -0.000029 -0.000023 df H 20.726510 20.920826 2.547325 -0.000074 -0.000014 -0.000048 df H 22.937669 23.389178 1.841531 0.000007 -0.000107 -0.000061 df H 20.827305 23.689667 4.485449 -0.000091 -0.000105 0.000004 df H 32.047266 27.186775 6.049915 0.000013 0.000048 -0.000013 df H 32.762481 25.541668 8.935051 -0.000018 -0.000027 -0.000061 df H 32.956729 28.922718 8.823728 -0.000023 -0.000002 0.000028 df H 27.480571 30.926423 17.947812 -0.000003 0.000005 -0.000017 df H 30.869454 30.991770 17.807828 0.000009 0.000027 0.000006 df H 29.321388 30.180084 20.714524 -0.000087 -0.000003 -0.000019 df H 21.681613 19.457220 24.182153 0.000022 0.000038 -0.000088 df H 24.619794 21.029757 24.845348 0.000114 0.000017 -0.000055 df H 24.287664 19.123798 22.052094 0.000054 -0.000023 0.000005 df H 33.468564 21.908741 17.720693 -0.000007 0.000011 0.000016 df H 32.989525 19.167022 15.783510 -0.000028 0.000006 0.000023 df H 34.789680 18.918497 18.656736 -0.000002 0.000038 0.000027 df H 26.595998 7.712378 20.904724 0.000019 -0.000019 0.000007 df H 25.943970 10.828547 22.048795 0.000003 0.000021 0.000003 df H 29.114727 9.612148 22.146450 0.000012 0.000082 0.000038 df H 29.010383 9.191970 9.665797 0.000016 0.000002 -0.000014 df H 30.046138 9.013469 6.433382 -0.000014 -0.000002 0.000004 df H 27.124650 7.544073 7.380844 0.000011 0.000011 -0.000013 df H 33.945401 21.837649 7.332132 0.000017 0.000041 -0.000004 df H 30.940423 21.254387 5.859594 -0.000028 0.000031 -0.000026 df H 33.464831 18.991187 5.568216 0.000011 -0.000004 -0.000005 df H 22.412485 15.131568 4.404034 -0.000063 -0.000028 -0.000045 df H 20.109545 16.587919 2.397164 -0.000016 -0.000039 0.000002 df H 21.212636 13.459487 1.705231 0.000036 -0.000023 0.000023 df H 17.792518 3.862459 8.558796 0.000012 -0.000006 0.000029 df H 20.557137 1.900746 8.507815 -0.000006 0.000009 -0.000014 df H 19.661302 3.631220 5.729001 0.000016 -0.000015 0.000012 df H 24.828317 5.172238 17.861861 -0.000014 0.000039 0.000018 df H 23.108882 2.266628 17.567607 -0.000097 0.000036 0.000014 df H 23.095693 3.936011 20.521085 0.000016 0.000098 -0.000017 df H 17.793577 15.949712 24.067734 0.000008 -0.000015 -0.000020 df H 17.672593 12.617822 24.714793 0.000009 -0.000004 -0.000004 df H 16.250787 13.867113 21.893894 0.000041 0.000004 -0.000011 df binding energy -20.8407238Ha -567.10519eV -13078.013kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8455906Ha Electrostatic = 0.7514202Ha Exchange-correlation = 7.3427196Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3951952Ha ===================== Total DFT-D energy = -18979.0231339Ha Total Energy Binding E Time Iter Ef -18979.023134Ha -20.8407238Ha 57.1m 14 Df binding energy extrapolated to T=0K -20.8407238 Ha -567.10519 eV Evaluating last optimization step: Predicted energy change = -0.121E-04 Ha Actual energy change = -0.227E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.324998 9.845065 9.417892 2 S 6.980784 10.340958 11.384194 3 Au 8.949916 11.198724 4.741767 4 S 7.833417 11.888547 2.693839 5 Au 9.528787 12.834726 7.127330 6 Au 11.641247 14.231779 8.396670 7 Au 7.066920 13.522591 5.802348 8 Au 7.745871 8.147461 7.057810 9 Au 5.436490 9.315940 8.216214 10 Au 8.410033 5.686021 5.766128 11 Au 12.385977 11.877806 7.205073 12 Au 14.296961 10.667579 8.795706 13 Au 11.591341 13.901446 5.544605 14 Au 14.609056 10.805105 5.998098 15 Au 7.198013 11.084902 7.064566 16 S 3.809111 7.878133 9.266499 17 S 16.712453 9.936440 5.151671 18 Au 12.743103 8.980701 7.188299 19 Au 10.671861 11.430072 9.476553 20 S 11.724664 12.298359 11.486501 21 Au 11.666518 10.351288 4.816810 22 S 12.880098 10.979381 2.803115 23 Au 12.801790 6.392551 8.347118 24 S 11.307988 15.343794 3.646883 25 S 11.170751 16.317582 9.519829 26 Au 10.436645 6.978030 7.101987 27 S 14.835433 5.727668 9.465934 28 Au 12.651137 6.741178 5.502455 29 S 14.099950 6.363181 3.620111 30 S 16.051234 10.169943 10.375177 31 Au 8.392047 5.896338 8.597935 32 S 7.076279 4.633716 10.173417 33 S 6.662811 4.343312 4.766012 34 S 6.820232 15.761868 4.905123 35 Au 10.876635 8.595730 9.456378 36 S 11.053008 7.226731 11.455767 37 Au 9.566458 8.431992 4.740583 38 S 9.582589 7.141690 2.673280 39 Au 7.230826 13.377557 8.616107 40 Au 5.848716 9.368769 5.394045 41 S 4.598528 8.387956 3.588689 42 S 6.669611 15.144639 10.151894 43 Au 5.465622 6.273113 9.693462 44 Au 5.652086 6.381191 4.188227 45 Au 8.925660 15.709972 9.821192 46 Au 9.068465 15.537780 4.288552 47 Au 15.419890 7.962771 9.872777 48 Au 15.385814 8.155304 4.397844 49 Au 10.528982 5.277005 3.758236 50 S 11.496537 3.327265 4.662669 51 Au 11.073064 3.439546 6.969133 52 Au 10.844957 5.208473 10.256523 53 S 10.715228 3.073566 9.258320 54 Au 13.997496 12.750579 3.877383 55 S 15.141977 14.601831 4.777374 56 Au 15.174167 14.195903 7.090765 57 Au 13.608392 13.145216 10.347663 58 S 15.542144 14.126301 9.408113 59 Au 5.710808 11.983178 3.705460 60 S 3.506712 12.097595 4.539190 61 Au 3.785366 12.361347 6.855088 62 Au 5.367065 11.550527 10.163220 63 S 3.617893 12.776933 9.158470 64 Au 10.015561 9.967766 7.109782 65 C 2.897889 8.267139 4.282740 66 C 7.183618 3.646560 3.144903 67 C 3.394405 8.486030 10.954693 68 C 6.605568 3.157220 9.178483 69 C 2.069147 11.895882 9.604178 70 C 2.835853 13.726944 4.020517 71 C 7.748485 10.355569 1.686532 72 C 7.939235 11.638670 12.263452 73 C 5.704864 16.291770 9.083527 74 C 11.828629 16.287849 11.238391 75 C 12.109800 16.919049 4.155731 76 C 5.915219 15.755993 3.304587 77 C 11.620969 11.839640 1.778975 78 C 16.904935 14.423098 4.296348 79 C 15.463553 15.903361 9.867700 80 C 12.341656 10.802323 12.356835 81 C 17.562829 10.506130 9.379880 82 C 14.464641 5.100663 11.156738 83 C 15.028980 4.841029 4.068757 84 C 17.231665 10.786670 3.604001 85 C 10.980929 7.830591 1.704065 86 C 10.427116 1.933587 4.128080 87 C 12.244141 2.190010 9.767369 88 C 9.430749 7.437622 12.291816 89 H 2.335637 7.546797 3.675124 90 H 2.448086 9.264953 4.202609 91 H 2.914921 7.948830 5.330665 92 H 6.285947 3.503056 2.530615 93 H 7.654089 2.674453 3.333137 94 H 7.892071 4.308422 2.634821 95 H 4.290302 8.794569 11.502686 96 H 2.889820 7.668603 11.485604 97 H 2.712449 9.338170 10.852422 98 H 7.465783 2.476352 9.193403 99 H 6.364928 3.430294 8.145125 100 H 5.738238 2.684986 9.657619 101 H 1.955940 11.945463 10.694572 102 H 2.094815 10.854325 9.267159 103 H 1.235713 12.421753 9.121034 104 H 1.784988 13.764797 4.334004 105 H 2.904108 13.794199 2.927936 106 H 3.394611 14.542471 4.488009 107 H 7.439023 9.493832 2.286762 108 H 8.750490 10.177242 1.277949 109 H 7.038887 10.520492 0.866081 110 H 8.279235 12.419748 11.576014 111 H 8.810268 11.156055 12.724679 112 H 7.294718 12.071451 13.038802 113 H 5.665387 17.267235 9.585048 114 H 4.695304 15.871759 8.991701 115 H 6.155295 16.395321 8.090078 116 H 11.351265 17.108398 11.789135 117 H 12.911386 16.453105 11.193211 118 H 11.623321 15.333085 11.732454 119 H 11.837730 17.190073 5.181563 120 H 11.785928 17.702613 3.459483 121 H 13.194198 16.768344 4.085373 122 H 4.851069 15.897934 3.526433 123 H 6.062784 14.811596 2.768896 124 H 6.276949 16.596937 2.699877 125 H 10.967997 11.070824 1.347987 126 H 12.138092 12.377020 0.974496 127 H 11.021335 12.536032 2.373597 128 H 16.958683 14.386622 3.201477 129 H 17.337158 13.516069 4.728225 130 H 17.439950 15.305243 4.669316 131 H 14.542092 16.365559 9.497573 132 H 16.335412 16.400138 9.423497 133 H 15.516210 15.970613 10.961654 134 H 11.473416 10.296317 12.796644 135 H 13.028234 11.128468 13.147592 136 H 12.852478 10.119878 11.669466 137 H 17.710802 11.593606 9.377387 138 H 17.457305 10.142751 8.352274 139 H 18.409906 10.011238 9.872719 140 H 14.073996 4.081215 11.062304 141 H 13.728958 5.730220 11.667720 142 H 15.406850 5.086530 11.719396 143 H 15.351633 4.864181 5.114920 144 H 15.899731 4.769722 3.404399 145 H 14.353747 3.992151 3.905774 146 H 17.963133 11.555986 3.879997 147 H 16.372967 11.247337 3.100764 148 H 17.708826 10.049703 2.946573 149 H 11.860176 8.007281 2.330514 150 H 10.641513 8.777949 1.268525 151 H 11.225243 7.122454 0.902369 152 H 9.415395 2.043925 4.529120 153 H 10.878369 1.005832 4.502142 154 H 10.404313 1.921559 3.031657 155 H 13.138579 2.737031 9.452090 156 H 12.228694 1.199448 9.296377 157 H 12.221714 2.082847 10.859291 158 H 9.415956 8.440224 12.736096 159 H 9.351934 6.677064 13.078505 160 H 8.599546 7.338160 11.585750 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.104E-04 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.061762 Norm of Displacement of Cartesian Coordinates: 0.094031 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 131 -18979.0231339 -0.0000227 0.000284 0.020288 Step 131 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.226819E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.283929E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.202876E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627848Ha -20.4454380Ha 1.47E-02 57.1m 1 Ef -18978.620875Ha -20.4384651Ha 1.15E-02 57.1m 2 Ef -18978.628730Ha -20.4463200Ha 2.52E-03 57.2m 3 Ef -18978.628022Ha -20.4456115Ha 1.23E-03 57.2m 4 Ef -18978.627914Ha -20.4455040Ha 8.40E-04 57.2m 5 Ef -18978.627876Ha -20.4454657Ha 5.79E-04 57.2m 6 Ef -18978.627874Ha -20.4454637Ha 9.13E-05 57.2m 7 Ef -18978.627895Ha -20.4454846Ha 3.82E-05 57.3m 8 Ef -18978.627899Ha -20.4454885Ha 1.85E-05 57.3m 9 Ef -18978.627900Ha -20.4454899Ha 1.07E-05 57.3m 10 Ef -18978.627901Ha -20.4454912Ha 5.19E-06 57.3m 11 Ef -18978.627902Ha -20.4454921Ha 2.31E-06 57.3m 12 Ef -18978.627903Ha -20.4454927Ha 9.72E-07 57.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17071Ha -4.645eV Energy of Lowest Unoccupied Molecular Orbital: -0.11492Ha -3.127eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.733954 18.604432 17.796839 0.000169 -0.000104 0.000393 df S 13.195040 19.545089 21.512628 -0.000051 -0.000093 -0.000152 df Au 16.914708 21.161239 8.960942 -0.000221 0.000188 -0.000244 df S 14.804380 22.466531 5.091114 0.000043 -0.000131 0.000227 df Au 18.006545 24.253566 13.470043 -0.000229 0.000068 -0.000187 df Au 21.998217 26.889481 15.868897 -0.000020 -0.001867 0.000908 df Au 13.355878 25.554050 10.965482 -0.000091 -0.001466 -0.000330 df Au 14.638501 15.395828 13.337010 -0.000122 0.000029 -0.000330 df Au 10.273994 17.604241 15.526953 0.000947 0.000761 0.000209 df Au 15.894764 10.744463 10.895491 0.001662 0.001307 -0.000531 df Au 23.406308 22.441800 13.616906 -0.000452 0.000161 0.000117 df Au 27.017102 20.157286 16.622641 0.001806 -0.000138 -0.000400 df Au 21.904551 26.264673 10.478852 0.000207 0.001453 -0.000300 df Au 27.608217 20.415819 11.335040 -0.001135 0.000698 -0.000306 df Au 13.602779 20.947159 13.349527 0.000364 0.000371 -0.000327 df S 7.196399 14.891017 17.513805 0.000017 -0.000441 -0.000576 df S 31.581604 18.775702 9.732106 -0.000101 -0.000200 0.000120 df Au 24.083798 16.969095 13.585509 -0.000063 0.000324 -0.000746 df Au 20.167593 21.597065 17.910198 -0.000019 -0.000164 0.000017 df S 22.158794 23.234354 21.708818 -0.000097 0.000101 -0.000030 df Au 22.048772 19.558196 9.102327 0.000270 -0.000088 -0.000009 df S 24.339645 20.748328 5.296419 -0.000040 -0.000012 0.000169 df Au 24.192430 12.079375 15.775818 -0.001479 0.001035 0.000826 df S 21.370719 28.995302 6.895103 -0.000454 -0.000101 0.000243 df S 21.108356 30.829369 17.992942 -0.000018 0.000561 -0.000850 df Au 19.723962 13.185517 13.419917 -0.000175 0.000022 -0.000550 df S 28.036299 10.828682 17.892616 0.000477 -0.000303 -0.000569 df Au 23.909141 12.737243 10.399781 0.001260 -0.000904 -0.000063 df S 26.643680 12.021796 6.840085 0.000073 -0.000226 0.000083 df S 30.339793 19.223701 19.601205 0.000134 -0.000112 0.000104 df Au 15.859095 11.142963 16.248107 -0.000962 -0.001507 0.000130 df S 13.367860 8.760155 19.224510 -0.000333 -0.000323 -0.000195 df S 12.595175 8.204327 9.006089 -0.000511 0.000168 0.000406 df S 12.888666 29.786037 9.271953 0.000381 -0.000045 -0.000147 df Au 20.553088 16.242239 17.871250 -0.000034 0.000174 0.000261 df S 20.882360 13.657160 21.651855 0.000130 -0.000013 -0.000315 df Au 18.079713 15.934028 8.957834 -0.000145 -0.000421 0.000537 df S 18.107724 13.494892 5.051491 -0.000158 0.000249 -0.000186 df Au 13.663398 25.280127 16.283331 -0.000283 0.001694 0.000011 df Au 11.054859 17.702984 10.193588 -0.001337 -0.001012 -0.000324 df S 8.691077 15.846204 6.784741 0.000084 0.000037 0.000203 df S 12.596708 28.624723 19.178738 -0.000102 0.000172 -0.000549 df Au 10.325928 11.859728 18.317158 0.000264 0.000831 0.000736 df Au 10.683586 12.054348 7.916004 0.000264 -0.000128 -0.000365 df Au 16.862732 29.687468 18.558296 0.000319 -0.000647 0.001060 df Au 17.137672 29.362982 8.106071 0.000063 0.000124 -0.000024 df Au 29.143741 15.052162 18.656260 -0.000655 0.000169 0.000351 df Au 29.074645 15.409184 8.308597 -0.000049 0.000172 -0.000220 df Au 19.896630 9.971384 7.100221 0.000281 0.000109 -0.000121 df S 21.726305 6.288813 8.811990 -0.000270 -0.000094 0.000084 df Au 20.925033 6.505147 13.170306 0.000059 -0.000012 0.000010 df Au 20.493218 9.843794 19.384722 -0.000096 0.000010 0.000067 df S 20.249840 5.811642 17.496029 -0.000209 0.000066 -0.000093 df Au 26.451446 24.093608 7.328759 0.000128 -0.000058 -0.000073 df S 28.614494 27.590425 9.031334 -0.000102 -0.000049 0.000020 df Au 28.674390 26.826305 13.403086 0.000029 0.000038 -0.000006 df Au 25.716147 24.839365 19.556522 0.000201 -0.000143 0.000113 df S 29.369555 26.695565 17.781840 -0.000071 0.000220 -0.000104 df Au 10.794181 22.644419 7.003481 -0.000055 0.000158 -0.000080 df S 6.628876 22.859469 8.578091 -0.000041 -0.000048 0.000062 df Au 7.152352 23.357940 12.954611 -0.000017 -0.000051 0.000067 df Au 10.143612 21.828100 19.205509 0.000102 0.000187 0.000023 df S 6.836938 24.145001 17.307128 -0.000027 -0.000167 0.000076 df Au 18.927985 18.834599 13.435695 0.000363 -0.000605 0.001463 df C 5.477772 15.619104 8.097626 -0.000089 -0.000072 0.000021 df C 13.577511 6.892099 5.940265 -0.000006 0.000021 -0.000044 df C 6.412974 16.040539 20.704048 -0.000126 0.000067 0.000160 df C 12.477774 5.972125 17.342092 0.000016 -0.000037 -0.000039 df C 3.909661 22.481168 18.149972 0.000055 -0.000023 -0.000042 df C 5.362318 25.939033 7.597330 -0.000013 0.000040 -0.000051 df C 14.642665 19.568932 3.188565 0.000046 0.000144 0.000107 df C 15.006569 21.999466 23.170902 0.000073 0.000019 -0.000024 df C 10.778329 30.789717 17.152519 -0.000022 0.000022 -0.000023 df C 22.346080 30.770011 21.242501 -0.000081 -0.000007 -0.000087 df C 22.881884 31.971446 7.867369 -0.000195 -0.000193 -0.000113 df C 11.183822 29.774199 6.242980 0.000322 -0.000101 0.000186 df C 21.959350 22.375559 3.363319 0.000013 0.000023 -0.000018 df C 31.946373 27.252822 8.123160 0.000032 0.000050 0.000008 df C 29.219481 30.053568 18.650310 -0.000032 -0.000067 -0.000005 df C 23.330605 20.406023 23.346852 -0.000047 0.000005 -0.000026 df C 33.189927 19.856040 17.710716 -0.000061 0.000001 -0.000030 df C 27.332957 9.648238 21.088706 -0.000018 0.000033 0.000053 df C 28.399275 9.144434 7.685542 -0.000030 0.000065 -0.000020 df C 32.558893 20.382876 6.806773 -0.000026 -0.000009 0.000105 df C 20.749846 14.796490 3.219940 0.000045 0.000003 0.000104 df C 19.706024 3.653662 7.804378 0.000072 0.000015 -0.000020 df C 23.139996 4.142573 18.456397 0.000276 -0.000216 0.000138 df C 17.815054 14.054826 23.228030 -0.000115 0.000028 0.000081 df H 4.414156 14.258764 6.949388 0.000035 -0.000002 0.000019 df H 4.629008 17.505320 7.947476 -0.000008 0.000008 -0.000016 df H 5.510595 15.016787 10.077704 0.000015 0.000026 -0.000009 df H 11.879821 6.616833 4.782343 0.000018 0.000004 0.000009 df H 14.472195 5.057179 6.292849 -0.000023 -0.000016 -0.000015 df H 14.911680 8.146532 4.974901 0.000014 0.000001 0.000011 df H 8.105568 16.627263 21.738067 0.000039 0.000024 0.000007 df H 5.461972 14.495002 21.708323 0.000024 -0.000029 0.000008 df H 5.121198 17.648099 20.509215 0.000020 -0.000026 0.000015 df H 14.102103 4.683886 17.370541 0.000007 -0.000012 0.000025 df H 12.025254 6.489416 15.389154 0.000015 -0.000009 -0.000014 df H 10.837179 5.080267 18.245217 -0.000025 0.000008 -0.000015 df H 3.694048 22.577973 20.210245 -0.000011 0.000033 -0.000015 df H 3.958472 20.512212 17.515624 0.000011 -0.000019 0.000021 df H 2.335509 23.474203 17.234782 -0.000012 -0.000042 -0.000012 df H 3.376645 26.011456 8.190321 -0.000015 -0.000011 -0.000033 df H 5.490035 26.064891 5.532505 0.000048 -0.000001 0.000042 df H 6.419017 27.479996 8.480089 0.000001 -0.000012 0.000029 df H 14.056295 17.941273 4.323022 0.000019 -0.000017 -0.000034 df H 16.535977 19.230934 2.416328 -0.000000 -0.000001 0.000004 df H 13.302496 19.880919 1.637452 -0.000023 -0.000038 -0.000019 df H 15.646915 23.475247 21.870260 -0.000031 -0.000014 0.000024 df H 16.654055 21.089322 24.041450 -0.000029 0.000011 0.000004 df H 13.789056 22.818751 24.635711 -0.000014 -0.000003 0.000000 df H 10.699745 32.633634 18.098806 0.000004 0.000008 0.000010 df H 8.871893 29.994096 16.973256 0.000011 0.000009 -0.000019 df H 11.635631 30.984924 15.277929 0.000004 0.000013 -0.000014 df H 21.443962 32.320413 22.283372 -0.000008 -0.000006 -0.000002 df H 24.393031 31.078453 21.160957 0.000036 -0.000003 0.000015 df H 21.954826 28.965087 22.173716 0.000024 0.000008 0.000005 df H 22.363729 32.477624 9.806419 0.000015 0.000025 0.000019 df H 22.270202 33.454972 6.554673 -0.000001 0.000018 0.000021 df H 24.931847 31.690054 7.736987 0.000045 0.000040 0.000036 df H 9.172128 30.045500 6.657340 -0.000038 0.000034 -0.000020 df H 11.462013 27.987852 5.233745 -0.000033 0.000035 -0.000029 df H 11.871113 31.361899 5.100461 -0.000044 0.000009 -0.000009 df H 20.725093 20.924218 2.547238 -0.000033 0.000008 -0.000033 df H 22.936520 23.394349 1.845119 0.000017 -0.000015 -0.000014 df H 20.828185 23.691771 4.488884 -0.000019 -0.000000 -0.000002 df H 32.048199 27.181695 6.054282 0.000002 0.000037 -0.000003 df H 32.763628 25.539942 8.941361 -0.000006 -0.000024 -0.000049 df H 32.956652 28.920784 8.826673 -0.000028 -0.000021 0.000037 df H 27.475918 30.925587 17.954741 0.000002 0.000009 -0.000026 df H 30.864363 30.993808 17.807064 0.000012 0.000030 0.000009 df H 29.324437 30.181295 20.717312 -0.000035 0.000005 -0.000020 df H 21.692174 19.445723 24.178314 0.000011 0.000033 -0.000010 df H 24.626931 21.021645 24.842441 0.000034 0.000017 0.000013 df H 24.296396 19.120105 22.044786 0.000005 -0.000021 0.000008 df H 33.469540 21.911079 17.700405 0.000016 0.000010 0.000008 df H 32.985612 19.165209 15.770810 -0.000006 -0.000006 0.000026 df H 34.794312 18.923336 18.638574 0.000025 0.000023 0.000010 df H 26.596512 7.720860 20.911484 0.000043 -0.000039 0.000004 df H 25.940243 10.837635 22.050978 -0.000026 -0.000013 -0.000023 df H 29.112258 9.622947 22.153949 0.000013 0.000026 0.000014 df H 29.010536 9.187690 9.662023 0.000001 0.000003 -0.000010 df H 30.043434 9.009267 6.428436 -0.000021 -0.000002 -0.000002 df H 27.122072 7.541013 7.378594 0.000002 0.000010 -0.000006 df H 33.941774 21.836751 7.326345 0.000032 0.000017 -0.000016 df H 30.934958 21.252892 5.857534 -0.000019 0.000008 -0.000030 df H 33.459517 18.990588 5.563133 0.000022 -0.000002 -0.000016 df H 22.412657 15.127989 4.402722 -0.000053 -0.000006 -0.000048 df H 20.109713 16.588528 2.399616 -0.000003 -0.000019 -0.000005 df H 21.209111 13.460283 1.702388 0.000025 -0.000012 -0.000008 df H 17.793539 3.863254 8.560479 -0.000006 0.000002 0.000006 df H 20.558247 1.901412 8.514236 -0.000012 0.000009 -0.000006 df H 19.664042 3.628372 5.732435 0.000001 0.000004 0.000013 df H 24.829771 5.178581 17.863310 -0.000015 0.000011 -0.000030 df H 23.113080 2.272707 17.561794 -0.000069 0.000022 -0.000004 df H 23.096366 3.934253 20.519214 -0.000000 0.000055 -0.000019 df H 17.785639 15.949500 24.067622 0.000004 -0.000002 -0.000018 df H 17.664646 12.617517 24.714421 0.000002 -0.000005 -0.000009 df H 16.245621 13.866589 21.892235 0.000030 0.000003 -0.000005 df binding energy -20.8407445Ha -567.10575eV -13078.026kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8654518Ha Electrostatic = 0.7710003Ha Exchange-correlation = 7.3430365Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3952518Ha ===================== Total DFT-D energy = -18979.0231545Ha Total Energy Binding E Time Iter Ef -18979.023155Ha -20.8407445Ha 57.5m 14 Df binding energy extrapolated to T=0K -20.8407445 Ha -567.10575 eV Evaluating last optimization step: Predicted energy change = -0.104E-04 Ha Actual energy change = -0.206E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.326050 9.845041 9.417682 2 S 6.982514 10.342816 11.383992 3 Au 8.950878 11.198046 4.741927 4 S 7.834141 11.888776 2.694101 5 Au 9.528653 12.834434 7.128040 6 Au 11.640955 14.229301 8.397459 7 Au 7.067626 13.522621 5.802683 8 Au 7.746361 8.147121 7.057642 9 Au 5.436763 9.315763 8.216510 10 Au 8.411147 5.685725 5.765646 11 Au 12.386085 11.875689 7.205756 12 Au 14.296835 10.666776 8.796323 13 Au 11.591389 13.898666 5.545170 14 Au 14.609639 10.803586 5.998245 15 Au 7.198280 11.084759 7.064266 16 S 3.808170 7.879987 9.267907 17 S 16.712265 9.935673 5.150009 18 Au 12.744597 8.979658 7.189142 19 Au 10.672230 11.428674 9.477668 20 S 11.725929 12.295091 11.487812 21 Au 11.667708 10.349751 4.816744 22 S 12.879986 10.979543 2.802744 23 Au 12.802083 6.392130 8.348203 24 S 11.308897 15.343653 3.648732 25 S 11.170061 16.314200 9.521455 26 Au 10.437471 6.977475 7.101514 27 S 14.836171 5.730292 9.468365 28 Au 12.652173 6.740259 5.503327 29 S 14.099228 6.361661 3.619617 30 S 16.055127 10.172744 10.372511 31 Au 8.392272 5.896602 8.598128 32 S 7.073967 4.635674 10.173173 33 S 6.665080 4.341543 4.765817 34 S 6.820388 15.762092 4.906506 35 Au 10.876226 8.595023 9.457058 36 S 11.050469 7.227058 11.457668 37 Au 9.567372 8.431924 4.740282 38 S 9.582195 7.141189 2.673134 39 Au 7.230359 13.377667 8.616768 40 Au 5.849979 9.368016 5.394215 41 S 4.599120 8.385450 3.590330 42 S 6.665891 15.147551 10.148951 43 Au 5.464246 6.275898 9.693023 44 Au 5.653510 6.378886 4.188969 45 Au 8.923373 15.709931 9.820627 46 Au 9.068865 15.538221 4.289548 47 Au 15.422203 7.965261 9.872468 48 Au 15.385640 8.154189 4.396720 49 Au 10.528843 5.276629 3.757275 50 S 11.497066 3.327897 4.663104 51 Au 11.073051 3.442376 6.969426 52 Au 10.844544 5.209111 10.257953 53 S 10.715754 3.075389 9.258500 54 Au 13.997502 12.749788 3.878212 55 S 15.142138 14.600224 4.779176 56 Au 15.173834 14.195869 7.092607 57 Au 13.608399 13.144426 10.348866 58 S 15.541699 14.126685 9.409745 59 Au 5.712035 11.982910 3.706083 60 S 3.507850 12.096710 4.539330 61 Au 3.784861 12.360490 6.855285 62 Au 5.367768 11.550933 10.163118 63 S 3.617952 12.776984 9.158538 64 Au 10.016258 9.966840 7.109864 65 C 2.898712 8.265274 4.285079 66 C 7.184909 3.647142 3.143453 67 C 3.393600 8.488288 10.956110 68 C 6.602954 3.160313 9.177040 69 C 2.068903 11.896522 9.604551 70 C 2.837616 13.726345 4.020334 71 C 7.748565 10.355433 1.687316 72 C 7.941135 11.641616 12.261513 73 C 5.703646 16.293216 9.076722 74 C 11.825036 16.282789 11.241047 75 C 12.108571 16.918560 4.163232 76 C 5.918223 15.755827 3.303643 77 C 11.620388 11.840636 1.779792 78 C 16.905293 14.421572 4.298591 79 C 15.462284 15.903663 9.869319 80 C 12.346024 10.798402 12.354622 81 C 17.563353 10.507364 9.372107 82 C 14.463978 5.105628 11.159662 83 C 15.028249 4.839026 4.067013 84 C 17.229424 10.786154 3.601989 85 C 10.980346 7.829965 1.703919 86 C 10.427979 1.933435 4.129899 87 C 12.245159 2.192155 9.766705 88 C 9.427321 7.437494 12.291744 89 H 2.335871 7.545413 3.677458 90 H 2.449566 9.263417 4.205623 91 H 2.916081 7.946542 5.332891 92 H 6.286530 3.501477 2.530707 93 H 7.658356 2.676144 3.330032 94 H 7.890921 4.310959 2.632604 95 H 4.289282 8.798769 11.503290 96 H 2.890351 7.670425 11.487550 97 H 2.710021 9.338972 10.853009 98 H 7.462512 2.478606 9.192094 99 H 6.363490 3.434051 8.143589 100 H 5.734788 2.688362 9.654953 101 H 1.954806 11.947749 10.694801 102 H 2.094733 10.854595 9.268869 103 H 1.235898 12.422013 9.120254 104 H 1.786844 13.764670 4.334131 105 H 2.905201 13.792946 2.927675 106 H 3.396798 14.541788 4.487470 107 H 7.438271 9.494113 2.287645 108 H 8.750462 10.176572 1.278666 109 H 7.039377 10.520529 0.866503 110 H 8.279991 12.422566 11.573243 111 H 8.812946 11.159989 12.722188 112 H 7.296854 12.075163 13.036657 113 H 5.662061 17.268976 9.577476 114 H 4.694804 15.872192 8.981860 115 H 6.157311 16.396516 8.084732 116 H 11.347656 17.103226 11.791853 117 H 12.908236 16.446009 11.197896 118 H 11.617993 15.327664 11.733825 119 H 11.834376 17.186419 5.189333 120 H 11.784883 17.703609 3.468584 121 H 13.193365 16.769654 4.094237 122 H 4.853681 15.899394 3.522913 123 H 6.065436 14.810534 2.769579 124 H 6.281922 16.596002 2.699048 125 H 10.967247 11.072619 1.347940 126 H 12.137484 12.379756 0.976395 127 H 11.021801 12.537145 2.375415 128 H 16.959177 14.383934 3.203788 129 H 17.337765 13.515155 4.731564 130 H 17.439909 15.304220 4.670874 131 H 14.539630 16.365116 9.501240 132 H 16.332718 16.401217 9.423093 133 H 15.517824 15.971253 10.963129 134 H 11.479004 10.290233 12.794613 135 H 13.032011 11.124175 13.146054 136 H 12.857099 10.117924 11.665599 137 H 17.711318 11.594844 9.366651 138 H 17.455234 10.141792 8.345553 139 H 18.412357 10.013798 9.863109 140 H 14.074268 4.085703 11.065881 141 H 13.726985 5.735029 11.668875 142 H 15.405543 5.092244 11.723365 143 H 15.351715 4.861916 5.112922 144 H 15.898300 4.767499 3.401782 145 H 14.352382 3.990532 3.904584 146 H 17.961213 11.555511 3.876935 147 H 16.370075 11.246546 3.099674 148 H 17.706014 10.049386 2.943883 149 H 11.860267 8.005387 2.329820 150 H 10.641602 8.778271 1.269822 151 H 11.223378 7.122875 0.900865 152 H 9.415935 2.044346 4.530010 153 H 10.878956 1.006184 4.505539 154 H 10.405763 1.920052 3.033474 155 H 13.139349 2.740387 9.452857 156 H 12.230915 1.202665 9.293301 157 H 12.222070 2.081917 10.858301 158 H 9.411755 8.440112 12.736037 159 H 9.347728 6.676902 13.078308 160 H 8.596813 7.337883 11.584872 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.889E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.054558 Norm of Displacement of Cartesian Coordinates: 0.079230 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 132 -18979.0231545 -0.0000206 0.000276 0.018213 Step 132 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.206495E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.276371E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.182135E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627828Ha -20.4454183Ha 1.47E-02 57.5m 1 Ef -18978.620846Ha -20.4384359Ha 1.15E-02 57.5m 2 Ef -18978.628701Ha -20.4462908Ha 2.52E-03 57.6m 3 Ef -18978.627992Ha -20.4455823Ha 1.22E-03 57.6m 4 Ef -18978.627886Ha -20.4454755Ha 8.40E-04 57.6m 5 Ef -18978.627847Ha -20.4454374Ha 5.80E-04 57.6m 6 Ef -18978.627846Ha -20.4454355Ha 9.13E-05 57.6m 7 Ef -18978.627866Ha -20.4454564Ha 3.83E-05 57.7m 8 Ef -18978.627870Ha -20.4454604Ha 1.85E-05 57.7m 9 Ef -18978.627872Ha -20.4454618Ha 1.07E-05 57.7m 10 Ef -18978.627873Ha -20.4454629Ha 5.55E-06 57.7m 11 Ef -18978.627874Ha -20.4454639Ha 2.38E-06 57.7m 12 Ef -18978.627875Ha -20.4454645Ha 1.01E-06 57.8m 13 Ef -18978.627875Ha -20.4454646Ha 6.05E-07 57.8m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17073Ha -4.646eV Energy of Lowest Unoccupied Molecular Orbital: -0.11490Ha -3.126eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.735238 18.605075 17.795698 0.000294 -0.000087 0.000366 df S 13.196784 19.548829 21.511454 -0.000035 -0.000090 -0.000152 df Au 16.917064 21.159542 8.960573 -0.000155 0.000136 -0.000207 df S 14.806476 22.465580 5.089893 -0.000018 -0.000058 0.000195 df Au 18.006457 24.252908 13.470599 -0.000158 0.000144 -0.000208 df Au 21.997652 26.885393 15.869572 -0.000062 -0.001879 0.000863 df Au 13.356869 25.553994 10.966056 -0.000090 -0.001477 -0.000337 df Au 14.639452 15.395295 13.336522 -0.000146 0.000051 -0.000339 df Au 10.275054 17.603949 15.527667 0.000951 0.000767 0.000206 df Au 15.896471 10.743812 10.894698 0.001645 0.001298 -0.000563 df Au 23.406495 22.438337 13.617427 -0.000435 0.000134 0.000125 df Au 27.016733 20.155582 16.623336 0.001744 -0.000187 -0.000410 df Au 21.904475 26.260999 10.479669 0.000200 0.001392 -0.000203 df Au 27.609322 20.413193 11.335304 -0.001114 0.000683 -0.000294 df Au 13.603355 20.946707 13.348602 0.000341 0.000332 -0.000370 df S 7.196329 14.892955 17.516770 0.000054 -0.000512 -0.000455 df S 31.582214 18.774405 9.730579 -0.000091 -0.000180 0.000129 df Au 24.086183 16.967368 13.586623 0.000041 0.000356 -0.000730 df Au 20.167753 21.594783 17.911718 -0.000077 -0.000239 0.000073 df S 22.160016 23.229072 21.710797 -0.000111 0.000098 -0.000046 df Au 22.050550 19.556075 9.102123 0.000233 -0.000100 -0.000006 df S 24.338876 20.750164 5.295634 -0.000041 0.000048 0.000161 df Au 24.192817 12.079011 15.777510 -0.001477 0.001028 0.000830 df S 21.373180 28.996184 6.897500 -0.000353 -0.000199 0.000084 df S 21.107918 30.823788 17.995390 0.000076 0.000506 -0.000902 df Au 19.725392 13.184629 13.418920 -0.000162 0.000014 -0.000625 df S 28.037253 10.833522 17.896668 0.000505 -0.000277 -0.000539 df Au 23.910910 12.735899 10.400754 0.001232 -0.000903 -0.000033 df S 26.643499 12.019998 6.839564 0.000019 -0.000220 0.000066 df S 30.346165 19.228451 19.596483 0.000125 -0.000065 0.000096 df Au 15.859758 11.143446 16.247697 -0.000970 -0.001512 0.000140 df S 13.367010 8.762166 19.223711 -0.000347 -0.000350 -0.000213 df S 12.598948 8.201584 9.005821 -0.000459 0.000166 0.000431 df S 12.888057 29.786811 9.275392 0.000344 -0.000027 0.000145 df Au 20.552050 16.241380 17.872316 -0.000077 0.000284 0.000268 df S 20.878009 13.658195 21.655593 0.000052 -0.000038 -0.000235 df Au 18.081684 15.933401 8.956725 -0.000110 -0.000364 0.000524 df S 18.106924 13.493259 5.050917 -0.000121 0.000201 -0.000189 df Au 13.662888 25.279433 16.284561 -0.000297 0.001642 0.000072 df Au 11.056818 17.701830 10.194074 -0.001280 -0.001004 -0.000263 df S 8.691203 15.842495 6.787731 0.000052 0.000015 0.000231 df S 12.591733 28.628458 19.175079 -0.000180 0.000251 -0.000572 df Au 10.325572 11.862420 18.317265 0.000196 0.000882 0.000662 df Au 10.685104 12.050795 7.917171 0.000319 -0.000167 -0.000408 df Au 16.859898 29.686872 18.557829 0.000318 -0.000664 0.001102 df Au 17.137960 29.363212 8.107234 0.000013 0.000137 -0.000077 df Au 29.147657 15.056365 18.656091 -0.000629 0.000146 0.000307 df Au 29.074830 15.407842 8.307795 -0.000027 0.000233 -0.000228 df Au 19.897357 9.970957 7.099033 0.000245 0.000130 -0.000123 df S 21.729369 6.290146 8.811713 -0.000214 -0.000053 0.000085 df Au 20.926341 6.511224 13.169569 0.000013 0.000006 0.000005 df Au 20.492741 9.845778 19.386780 -0.000082 -0.000027 0.000040 df S 20.251141 5.816066 17.494937 -0.000116 0.000096 -0.000075 df Au 26.451051 24.093071 7.331286 0.000138 -0.000062 -0.000057 df S 28.614850 27.588698 9.034669 -0.000128 -0.000077 0.000042 df Au 28.673240 26.826202 13.406397 0.000023 0.000050 -0.000002 df Au 25.715193 24.837397 19.558139 0.000170 -0.000159 0.000114 df S 29.368075 26.695451 17.784847 -0.000075 0.000173 -0.000126 df Au 10.797678 22.643132 7.003643 0.000002 0.000118 -0.000067 df S 6.631752 22.857982 8.575720 0.000001 -0.000069 0.000050 df Au 7.152349 23.357135 12.952152 -0.000048 -0.000061 0.000032 df Au 10.143978 21.829745 19.203938 0.000128 0.000165 0.000029 df S 6.837019 24.146370 17.304297 -0.000012 -0.000107 0.000040 df Au 18.929010 18.832940 13.435436 0.000323 -0.000626 0.001471 df C 5.478720 15.617676 8.102664 -0.000095 -0.000018 -0.000020 df C 13.579928 6.892594 5.938395 -0.000072 0.000135 -0.000046 df C 6.414138 16.044523 20.706230 -0.000036 0.000065 0.000208 df C 12.475041 5.975833 17.340541 0.000013 0.000047 0.000009 df C 3.908740 22.483877 18.147286 0.000032 -0.000087 -0.000054 df C 5.365087 25.937772 7.595349 0.000041 0.000073 -0.000039 df C 14.641236 19.567518 3.187681 0.000025 0.000046 0.000138 df C 15.008616 22.004416 23.167569 0.000081 -0.000075 0.000048 df C 10.775705 30.790415 17.143744 -0.000066 0.000039 -0.000012 df C 22.341765 30.761540 21.246508 -0.000125 0.000136 -0.000066 df C 22.883256 31.970964 7.879039 -0.000112 -0.000077 -0.000018 df C 11.184022 29.775056 6.244168 0.000269 -0.000102 -0.000045 df C 21.956599 22.378707 3.366232 -0.000124 -0.000187 -0.000079 df C 31.946916 27.249107 8.127603 0.000035 0.000074 -0.000025 df C 29.216763 30.053661 18.652870 -0.000077 -0.000055 0.000002 df C 23.337370 20.400041 23.343467 0.000130 0.000042 -0.000190 df C 33.191473 19.856522 17.698003 -0.000160 -0.000008 0.000013 df C 27.331313 9.656781 21.093322 -0.000010 0.000151 0.000070 df C 28.399355 9.141942 7.683763 0.000006 0.000010 -0.000027 df C 32.556244 20.381141 6.804100 -0.000070 0.000006 0.000122 df C 20.747788 14.794840 3.218031 -0.000016 -0.000085 0.000131 df C 19.708292 3.653994 7.807702 0.000076 -0.000008 0.000008 df C 23.140388 4.146787 18.455101 0.000165 -0.000058 0.000156 df C 17.809354 14.054919 23.228177 -0.000027 -0.000001 0.000032 df H 4.412938 14.258751 6.954697 0.000031 -0.000018 0.000020 df H 4.631841 17.504804 7.954080 0.000006 0.000002 -0.000007 df H 5.512276 15.014425 10.082514 0.000012 0.000017 0.000005 df H 11.881185 6.613241 4.782949 0.000006 -0.000021 0.000014 df H 14.479789 5.059794 6.288969 0.000005 -0.000031 -0.000016 df H 14.909988 8.150060 4.971447 0.000039 -0.000032 0.000025 df H 8.106468 16.634523 21.738575 0.000013 0.000016 -0.000026 df H 5.464906 14.499198 21.712363 0.000008 -0.000013 -0.000025 df H 5.119979 17.649927 20.509392 -0.000005 -0.000050 -0.000021 df H 14.098505 4.686470 17.367451 0.000001 -0.000017 0.000009 df H 12.022254 6.494060 15.387934 0.000025 -0.000016 -0.000008 df H 10.834283 5.084172 18.243533 -0.000019 0.000006 -0.000022 df H 3.691421 22.582761 20.207336 -0.000044 0.000051 0.000001 df H 3.957541 20.514433 17.514679 0.000023 -0.000001 0.000030 df H 2.335713 23.476880 17.230151 -0.000002 -0.000023 -0.000012 df H 3.379867 26.010171 8.189924 -0.000016 -0.000012 -0.000031 df H 5.490487 26.063202 5.530300 0.000007 -0.000009 0.000020 df H 6.422182 27.478873 8.477368 -0.000017 -0.000004 0.000046 df H 14.052379 17.941084 4.322500 -0.000007 0.000008 -0.000029 df H 16.533856 19.227327 2.414625 -0.000004 0.000020 -0.000036 df H 13.301541 19.881682 1.636593 -0.000003 -0.000021 -0.000031 df H 15.647730 23.480020 21.865846 -0.000034 0.000039 0.000015 df H 16.657148 21.095378 24.037218 -0.000011 0.000014 -0.000027 df H 13.791534 22.824989 24.632040 -0.000026 0.000043 -0.000029 df H 10.693687 32.634851 18.088661 0.000020 0.000000 -0.000007 df H 8.870582 29.992450 16.960981 0.000020 -0.000015 -0.000015 df H 11.636997 30.985262 15.270998 0.000013 0.000014 0.000010 df H 21.439987 32.311772 22.287783 -0.000019 -0.000033 0.000008 df H 24.389336 31.066604 21.167492 0.000044 -0.000070 0.000014 df H 21.947728 28.955966 22.175512 0.000055 -0.000029 -0.000003 df H 22.362378 32.471986 9.818644 0.000001 0.000011 0.000016 df H 22.272591 33.457224 6.568974 -0.000001 0.000013 0.000008 df H 24.933378 31.690178 7.749909 0.000048 0.000047 0.000019 df H 9.172374 30.049185 6.657043 -0.000047 0.000031 -0.000053 df H 11.460590 27.986944 5.237763 -0.000065 0.000008 0.000026 df H 11.874013 31.361303 5.101301 -0.000051 0.000040 0.000008 df H 20.722443 20.928241 2.549059 0.000023 0.000021 -0.000005 df H 22.932415 23.401468 1.849745 0.000019 0.000071 0.000033 df H 20.827269 23.694244 4.494484 0.000056 0.000088 -0.000007 df H 32.049056 27.174506 6.058893 -0.000010 0.000029 0.000004 df H 32.763557 25.537437 8.949017 0.000001 -0.000016 -0.000031 df H 32.957611 28.917835 8.828722 -0.000017 -0.000033 0.000041 df H 27.471149 30.924330 17.960712 -0.000001 0.000017 -0.000034 df H 30.859150 30.994853 17.805739 0.000005 0.000024 0.000012 df H 29.326781 30.182462 20.719597 0.000009 0.000019 -0.000014 df H 21.701263 19.435624 24.175299 -0.000003 0.000016 0.000072 df H 24.632431 21.015443 24.840181 -0.000050 0.000011 0.000064 df H 24.303968 19.117694 22.038692 -0.000043 -0.000008 0.000008 df H 33.471746 21.911434 17.682192 0.000027 0.000004 -0.000008 df H 32.983213 19.161627 15.759930 0.000021 -0.000017 0.000014 df H 34.798255 18.925473 18.623538 0.000040 0.000003 -0.000009 df H 26.595216 7.729134 20.916879 0.000060 -0.000042 0.000000 df H 25.937226 10.846421 22.053190 -0.000049 -0.000046 -0.000042 df H 29.109613 9.631523 22.160100 0.000005 -0.000019 -0.000010 df H 29.011235 9.185010 9.660059 -0.000010 0.000001 -0.000002 df H 30.042903 9.006666 6.425864 -0.000015 -0.000004 -0.000008 df H 27.121515 7.538884 7.377422 -0.000007 0.000003 0.000006 df H 33.939509 21.835212 7.321756 0.000029 -0.000014 -0.000018 df H 30.931223 21.250430 5.856288 -0.000002 -0.000017 -0.000021 df H 33.455841 18.988775 5.559807 0.000022 0.000003 -0.000016 df H 22.412175 15.124644 4.399371 -0.000018 0.000022 -0.000023 df H 20.108243 16.588297 2.400116 0.000006 0.000004 -0.000015 df H 21.204371 13.460153 1.698318 0.000006 0.000002 -0.000026 df H 17.795665 3.865298 8.563017 -0.000019 0.000007 -0.000018 df H 20.559864 1.902479 8.520222 -0.000014 0.000002 0.000004 df H 19.666349 3.625957 5.735759 -0.000015 0.000019 0.000007 df H 24.830752 5.184198 17.866277 -0.000017 -0.000026 -0.000066 df H 23.116216 2.278782 17.556214 -0.000021 -0.000005 -0.000007 df H 23.094134 3.932379 20.517285 -0.000016 0.000003 -0.000008 df H 17.778533 15.949549 24.067996 -0.000000 0.000010 -0.000009 df H 17.657616 12.617576 24.714392 -0.000003 -0.000004 -0.000011 df H 16.240888 13.866477 21.891203 0.000008 0.000001 0.000001 df binding energy -20.8407623Ha -567.10624eV -13078.037kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8814526Ha Electrostatic = 0.7867510Ha Exchange-correlation = 7.3433148Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3952977Ha ===================== Total DFT-D energy = -18979.0231724Ha Total Energy Binding E Time Iter Ef -18979.023172Ha -20.8407623Ha 57.9m 15 Df binding energy extrapolated to T=0K -20.8407623 Ha -567.10624 eV Evaluating last optimization step: Predicted energy change = -0.889E-05 Ha Actual energy change = -0.179E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.326729 9.845382 9.417078 2 S 6.983437 10.344795 11.383371 3 Au 8.952125 11.197148 4.741731 4 S 7.835250 11.888273 2.693455 5 Au 9.528607 12.834086 7.128334 6 Au 11.640656 14.227137 8.397816 7 Au 7.068151 13.522591 5.802987 8 Au 7.746864 8.146840 7.057383 9 Au 5.437324 9.315608 8.216888 10 Au 8.412050 5.685381 5.765226 11 Au 12.386184 11.873856 7.206032 12 Au 14.296640 10.665874 8.796691 13 Au 11.591349 13.896722 5.545602 14 Au 14.610224 10.802197 5.998385 15 Au 7.198585 11.084520 7.063776 16 S 3.808133 7.881012 9.269475 17 S 16.712588 9.934987 5.149201 18 Au 12.745859 8.978744 7.189731 19 Au 10.672315 11.427467 9.478473 20 S 11.726576 12.292295 11.488859 21 Au 11.668649 10.348629 4.816636 22 S 12.879579 10.980514 2.802329 23 Au 12.802287 6.391937 8.349099 24 S 11.310200 15.344120 3.650000 25 S 11.169829 16.311246 9.522750 26 Au 10.438228 6.977005 7.100987 27 S 14.836676 5.732853 9.470509 28 Au 12.653109 6.739548 5.503842 29 S 14.099132 6.360709 3.619341 30 S 16.058499 10.175258 10.370012 31 Au 8.392622 5.896858 8.597911 32 S 7.073517 4.636738 10.172750 33 S 6.667076 4.340091 4.765675 34 S 6.820066 15.762502 4.908326 35 Au 10.875676 8.594568 9.457623 36 S 11.048167 7.227606 11.459646 37 Au 9.568415 8.431593 4.739695 38 S 9.581771 7.140325 2.672830 39 Au 7.230089 13.377300 8.617418 40 Au 5.851016 9.367405 5.394472 41 S 4.599187 8.383487 3.591913 42 S 6.663258 15.149528 10.147015 43 Au 5.464058 6.277323 9.693079 44 Au 5.654314 6.377006 4.189586 45 Au 8.921874 15.709616 9.820380 46 Au 9.069018 15.538343 4.290164 47 Au 15.424276 7.967485 9.872378 48 Au 15.385737 8.153479 4.396296 49 Au 10.529228 5.276403 3.756647 50 S 11.498687 3.328602 4.662958 51 Au 11.073743 3.445591 6.969036 52 Au 10.844291 5.210161 10.259042 53 S 10.716442 3.077730 9.257922 54 Au 13.997294 12.749504 3.879549 55 S 15.142327 14.599310 4.780941 56 Au 15.173225 14.195815 7.094360 57 Au 13.607894 13.143384 10.349722 58 S 15.540916 14.126625 9.411336 59 Au 5.713885 11.982230 3.706168 60 S 3.509372 12.095923 4.538076 61 Au 3.784860 12.360064 6.853984 62 Au 5.367962 11.551803 10.162286 63 S 3.617995 12.777709 9.157040 64 Au 10.016800 9.965963 7.109727 65 C 2.899214 8.264518 4.287745 66 C 7.186189 3.647404 3.142464 67 C 3.394216 8.490396 10.957265 68 C 6.601507 3.162274 9.176219 69 C 2.068416 11.897956 9.603130 70 C 2.839082 13.725678 4.019285 71 C 7.747808 10.354685 1.686848 72 C 7.942217 11.644235 12.259750 73 C 5.702258 16.293586 9.072078 74 C 11.822753 16.278306 11.243168 75 C 12.109298 16.918305 4.169408 76 C 5.918330 15.756281 3.304271 77 C 11.618932 11.842302 1.781333 78 C 16.905580 14.419606 4.300943 79 C 15.460845 15.903712 9.870674 80 C 12.349604 10.795237 12.352831 81 C 17.564171 10.507619 9.365380 82 C 14.463108 5.110149 11.162106 83 C 15.028291 4.837707 4.066072 84 C 17.228022 10.785235 3.600575 85 C 10.979256 7.829092 1.702909 86 C 10.429179 1.933610 4.131658 87 C 12.245366 2.194385 9.766019 88 C 9.424304 7.437543 12.291822 89 H 2.335226 7.545406 3.680267 90 H 2.451065 9.263143 4.209118 91 H 2.916971 7.945292 5.335436 92 H 6.287252 3.499576 2.531028 93 H 7.662374 2.677528 3.327979 94 H 7.890026 4.312826 2.630777 95 H 4.289758 8.802610 11.503558 96 H 2.891903 7.672645 11.489688 97 H 2.709376 9.339939 10.853103 98 H 7.460608 2.479973 9.190459 99 H 6.361903 3.436509 8.142944 100 H 5.733255 2.690428 9.654062 101 H 1.953416 11.950283 10.693262 102 H 2.094240 10.855771 9.268369 103 H 1.236006 12.423430 9.117803 104 H 1.788548 13.763990 4.333921 105 H 2.905440 13.792052 2.926509 106 H 3.398472 14.541193 4.486030 107 H 7.436199 9.494013 2.287369 108 H 8.749340 10.174663 1.277765 109 H 7.038872 10.520933 0.866048 110 H 8.280422 12.425091 11.570907 111 H 8.814583 11.163193 12.719948 112 H 7.298166 12.078464 13.034714 113 H 5.658856 17.269619 9.572107 114 H 4.694110 15.871321 8.975365 115 H 6.158034 16.396695 8.081064 116 H 11.345553 17.098653 11.794187 117 H 12.906281 16.439739 11.201354 118 H 11.614237 15.322837 11.734776 119 H 11.833661 17.183435 5.195802 120 H 11.786147 17.704800 3.476151 121 H 13.194176 16.769720 4.101075 122 H 4.853811 15.901344 3.522756 123 H 6.064683 14.810053 2.771705 124 H 6.283457 16.595687 2.699492 125 H 10.965844 11.074748 1.348904 126 H 12.135312 12.383523 0.978843 127 H 11.021316 12.538454 2.378378 128 H 16.959630 14.380129 3.206228 129 H 17.337727 13.513830 4.735616 130 H 17.440416 15.302659 4.671958 131 H 14.537106 16.364451 9.504399 132 H 16.329959 16.401770 9.422391 133 H 15.519064 15.971871 10.964339 134 H 11.483814 10.284890 12.793017 135 H 13.034921 11.120894 13.144858 136 H 12.861106 10.116648 11.662374 137 H 17.712485 11.595031 9.357013 138 H 17.453965 10.139896 8.339796 139 H 18.414444 10.014929 9.855152 140 H 14.073582 4.090082 11.068736 141 H 13.725389 5.739679 11.670046 142 H 15.404144 5.096782 11.726620 143 H 15.352084 4.860498 5.111883 144 H 15.898020 4.766123 3.400421 145 H 14.352088 3.989405 3.903964 146 H 17.960015 11.554697 3.874506 147 H 16.368098 11.245243 3.099014 148 H 17.704069 10.048427 2.942123 149 H 11.860012 8.003617 2.328047 150 H 10.640824 8.778149 1.270087 151 H 11.220870 7.122806 0.898711 152 H 9.417060 2.045428 4.531353 153 H 10.879812 1.006748 4.508707 154 H 10.406984 1.918774 3.035233 155 H 13.139868 2.743360 9.454427 156 H 12.232575 1.205879 9.290348 157 H 12.220890 2.080926 10.857280 158 H 9.407995 8.440138 12.736235 159 H 9.344008 6.676934 13.078293 160 H 8.594308 7.337823 11.584326 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.825E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.052908 Norm of Displacement of Cartesian Coordinates: 0.073224 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 133 -18979.0231724 -0.0000179 0.000211 0.015960 Step 133 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.178528E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.210723E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.159596E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627822Ha -20.4454118Ha 1.47E-02 57.9m 1 Ef -18978.620826Ha -20.4384163Ha 1.15E-02 58.0m 2 Ef -18978.628682Ha -20.4462715Ha 2.51E-03 58.0m 3 Ef -18978.627974Ha -20.4455637Ha 1.22E-03 58.0m 4 Ef -18978.627868Ha -20.4454575Ha 8.40E-04 58.0m 5 Ef -18978.627829Ha -20.4454194Ha 5.80E-04 58.0m 6 Ef -18978.627828Ha -20.4454175Ha 9.13E-05 58.1m 7 Ef -18978.627848Ha -20.4454384Ha 3.83E-05 58.1m 8 Ef -18978.627852Ha -20.4454424Ha 1.86E-05 58.1m 9 Ef -18978.627854Ha -20.4454438Ha 1.07E-05 58.1m 10 Ef -18978.627855Ha -20.4454449Ha 5.73E-06 58.1m 11 Ef -18978.627856Ha -20.4454459Ha 2.42E-06 58.2m 12 Ef -18978.627857Ha -20.4454465Ha 1.02E-06 58.2m 13 Ef -18978.627857Ha -20.4454466Ha 6.14E-07 58.2m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17074Ha -4.646eV Energy of Lowest Unoccupied Molecular Orbital: -0.11487Ha -3.126eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.735399 18.606435 17.793748 0.000373 -0.000058 0.000299 df S 13.196487 19.552717 21.509398 -0.000019 -0.000073 -0.000134 df Au 16.919523 21.157848 8.959636 -0.000060 0.000096 -0.000144 df S 14.808486 22.463726 5.087471 -0.000080 0.000013 0.000144 df Au 18.006393 24.252330 13.470402 -0.000095 0.000213 -0.000224 df Au 21.997105 26.881738 15.869476 -0.000103 -0.001900 0.000805 df Au 13.357626 25.554093 10.966350 -0.000083 -0.001493 -0.000338 df Au 14.640079 15.395045 13.335658 -0.000173 0.000079 -0.000331 df Au 10.276328 17.604051 15.528279 0.000982 0.000800 0.000200 df Au 15.897314 10.743269 10.893790 0.001616 0.001286 -0.000564 df Au 23.406558 22.435163 13.617255 -0.000416 0.000096 0.000125 df Au 27.016111 20.153641 16.623695 0.001665 -0.000236 -0.000418 df Au 21.904249 26.258631 10.480182 0.000182 0.001335 -0.000108 df Au 27.610391 20.410594 11.335429 -0.001106 0.000669 -0.000269 df Au 13.603819 20.946386 13.347138 0.000314 0.000277 -0.000386 df S 7.197473 14.893950 17.519730 -0.000007 -0.000507 -0.000339 df S 31.583644 18.773117 9.730189 -0.000081 -0.000191 0.000147 df Au 24.088064 16.965746 13.587258 0.000139 0.000383 -0.000714 df Au 20.167600 21.592930 17.912612 -0.000124 -0.000289 0.000122 df S 22.160909 23.224340 21.712197 -0.000094 0.000112 -0.000075 df Au 22.052049 19.554635 9.101764 0.000185 -0.000087 0.000012 df S 24.338143 20.753076 5.294814 -0.000055 0.000103 0.000117 df Au 24.192582 12.078956 15.778858 -0.001475 0.001023 0.000840 df S 21.376205 28.998609 6.899492 -0.000189 -0.000230 -0.000075 df S 21.107816 30.818903 17.997138 0.000133 0.000471 -0.000955 df Au 19.726342 13.183928 13.417571 -0.000164 0.000003 -0.000672 df S 28.037048 10.837740 17.900502 0.000512 -0.000238 -0.000512 df Au 23.912185 12.734919 10.400965 0.001218 -0.000904 -0.000028 df S 26.644063 12.019248 6.839235 -0.000027 -0.000174 0.000049 df S 30.352057 19.232284 19.591589 0.000115 -0.000024 0.000084 df Au 15.860193 11.144060 16.246394 -0.000989 -0.001508 0.000144 df S 13.368891 8.762763 19.222507 -0.000303 -0.000361 -0.000281 df S 12.601622 8.199666 9.005266 -0.000389 0.000139 0.000449 df S 12.886974 29.788054 9.279060 0.000259 0.000016 0.000370 df Au 20.550420 16.240496 17.872902 -0.000102 0.000371 0.000258 df S 20.873716 13.659075 21.659047 -0.000024 -0.000069 -0.000125 df Au 18.083693 15.932262 8.955038 -0.000080 -0.000340 0.000508 df S 18.106678 13.490794 5.050103 -0.000086 0.000144 -0.000190 df Au 13.662755 25.278175 16.285662 -0.000305 0.001573 0.000123 df Au 11.058139 17.701209 10.194471 -0.001228 -0.000984 -0.000182 df S 8.689929 15.840124 6.790541 0.000013 0.000004 0.000238 df S 12.588215 28.631036 19.172502 -0.000253 0.000348 -0.000590 df Au 10.326599 11.862866 18.318336 0.000190 0.000853 0.000632 df Au 10.684967 12.048344 7.917886 0.000328 -0.000158 -0.000438 df Au 16.858029 29.685771 18.557352 0.000323 -0.000686 0.001131 df Au 17.138250 29.362830 8.108813 -0.000036 0.000073 -0.000082 df Au 29.151092 15.059577 18.656400 -0.000611 0.000108 0.000281 df Au 29.075222 15.407140 8.307952 -0.000023 0.000266 -0.000229 df Au 19.898881 9.970091 7.098545 0.000216 0.000146 -0.000090 df S 21.733629 6.290431 8.810435 -0.000132 -0.000013 0.000069 df Au 20.928717 6.516125 13.167878 -0.000045 0.000019 -0.000014 df Au 20.492508 9.847650 19.388156 -0.000061 -0.000054 0.000006 df S 20.253024 5.820151 17.493014 0.000029 0.000083 -0.000031 df Au 26.450750 24.093407 7.334363 0.000159 -0.000068 -0.000020 df S 28.615621 27.588305 9.037601 -0.000148 -0.000072 0.000042 df Au 28.672247 26.826578 13.409338 0.000015 0.000053 -0.000001 df Au 25.713967 24.835170 19.558888 0.000130 -0.000177 0.000099 df S 29.366610 26.695014 17.787640 -0.000082 0.000107 -0.000123 df Au 10.801219 22.641621 7.003034 0.000053 0.000057 -0.000032 df S 6.634402 22.857102 8.571727 0.000042 -0.000064 0.000019 df Au 7.152268 23.357354 12.947986 -0.000064 -0.000069 -0.000010 df Au 10.142827 21.832232 19.201216 0.000138 0.000135 0.000032 df S 6.836315 24.149147 17.299651 -0.000006 -0.000034 -0.000009 df Au 18.929605 18.831402 13.434642 0.000278 -0.000645 0.001465 df C 5.478903 15.617868 8.108824 -0.000060 0.000036 -0.000047 df C 13.582118 6.892348 5.937163 -0.000102 0.000180 -0.000037 df C 6.417693 16.048314 20.708053 0.000079 0.000034 0.000175 df C 12.474299 5.977146 17.340272 -0.000007 0.000096 0.000053 df C 3.907046 22.488044 18.143036 0.000001 -0.000106 -0.000042 df C 5.366844 25.936687 7.591891 0.000068 0.000080 -0.000010 df C 14.639114 19.565272 3.185287 -0.000004 -0.000054 0.000096 df C 15.008542 22.008576 23.164670 0.000047 -0.000120 0.000092 df C 10.773380 30.789983 17.137347 -0.000078 0.000038 -0.000000 df C 22.339317 30.754357 21.249402 -0.000110 0.000197 -0.000018 df C 22.887410 31.971434 7.888480 0.000023 0.000073 0.000083 df C 11.180044 29.777450 6.247843 0.000086 -0.000047 -0.000259 df C 21.953298 22.382648 3.369844 -0.000200 -0.000288 -0.000101 df C 31.947707 27.244996 8.131913 0.000018 0.000072 -0.000044 df C 29.214163 30.053559 18.655254 -0.000085 -0.000017 0.000003 df C 23.342475 20.394647 23.340793 0.000234 0.000062 -0.000253 df C 33.193907 19.856156 17.686808 -0.000179 -0.000016 0.000051 df C 27.328929 9.663929 21.097526 0.000004 0.000198 0.000059 df C 28.400746 9.141087 7.683207 0.000035 -0.000038 -0.000025 df C 32.555514 20.379084 6.802482 -0.000074 0.000013 0.000091 df C 20.745825 14.792810 3.215156 -0.000068 -0.000136 0.000097 df C 19.710753 3.653711 7.810552 0.000051 -0.000020 0.000032 df C 23.140452 4.150367 18.453700 0.000004 0.000104 0.000111 df C 17.803815 14.054925 23.228122 0.000064 -0.000022 -0.000023 df H 4.409993 14.260877 6.961364 0.000017 -0.000032 0.000017 df H 4.634046 17.506026 7.962480 0.000014 -0.000007 -0.000004 df H 5.513767 15.013322 10.088320 0.000005 0.000006 0.000019 df H 11.882673 6.608905 4.783673 -0.000005 -0.000030 0.000012 df H 14.486701 5.061774 6.287031 0.000022 -0.000033 -0.000009 df H 14.908297 8.152456 4.968429 0.000051 -0.000049 0.000030 df H 8.110163 16.640988 21.738427 -0.000017 0.000010 -0.000048 df H 5.469945 14.503954 21.716972 -0.000003 0.000005 -0.000039 df H 5.121907 17.652333 20.509753 -0.000034 -0.000055 -0.000041 df H 14.097494 4.687415 17.364499 -0.000006 -0.000018 -0.000003 df H 12.018969 6.495687 15.388360 0.000034 -0.000016 -0.000000 df H 10.834726 5.085373 18.245252 -0.000005 0.000007 -0.000023 df H 3.688889 22.587976 20.202977 -0.000063 0.000046 0.000013 df H 3.955464 20.518264 17.511464 0.000028 0.000005 0.000032 df H 2.334906 23.481309 17.224705 0.000010 -0.000012 -0.000020 df H 3.382297 26.008834 8.188739 -0.000010 -0.000010 -0.000020 df H 5.489479 26.061856 5.526581 -0.000024 -0.000005 -0.000008 df H 6.424377 27.478161 8.472676 -0.000027 0.000007 0.000051 df H 14.047661 17.940174 4.320634 -0.000026 0.000028 -0.000010 df H 16.530991 19.222447 2.411526 -0.000006 0.000031 -0.000060 df H 13.299719 19.882236 1.634575 0.000016 0.000007 -0.000025 df H 15.647467 23.484023 21.862480 -0.000021 0.000067 0.000001 df H 16.657537 21.099727 24.033721 0.000010 0.000009 -0.000040 df H 13.791868 22.829807 24.629101 -0.000027 0.000061 -0.000041 df H 10.688234 32.634843 18.081129 0.000024 -0.000008 -0.000016 df H 8.869383 29.989795 16.952289 0.000020 -0.000030 -0.000008 df H 11.637352 30.984608 15.265858 0.000018 0.000012 0.000028 df H 21.438092 32.304744 22.290864 -0.000021 -0.000044 0.000015 df H 24.387216 31.057166 21.171734 0.000031 -0.000096 0.000003 df H 21.942924 28.948479 22.176915 0.000061 -0.000047 -0.000010 df H 22.365345 32.468304 9.828740 -0.000011 -0.000008 0.000003 df H 22.278075 33.460272 6.580742 -0.000001 0.000003 -0.000009 df H 24.937201 31.689028 7.759275 0.000024 0.000028 -0.000010 df H 9.169235 30.054489 6.662515 -0.000034 0.000010 -0.000053 df H 11.453981 27.987795 5.243466 -0.000063 -0.000022 0.000067 df H 11.872033 31.362106 5.104066 -0.000031 0.000045 0.000023 df H 20.719644 20.932340 2.552002 0.000065 0.000021 0.000023 df H 22.926784 23.409192 1.854399 0.000011 0.000115 0.000059 df H 20.824821 23.696315 4.501063 0.000101 0.000125 -0.000012 df H 32.050308 27.165842 6.063400 -0.000019 0.000026 0.000006 df H 32.762924 25.534648 8.957489 -0.000000 -0.000005 -0.000013 df H 32.959580 28.914520 8.829601 0.000002 -0.000032 0.000039 df H 27.466547 30.922796 17.966298 -0.000012 0.000023 -0.000032 df H 30.854121 30.995640 17.804404 -0.000010 0.000013 0.000007 df H 29.328550 30.183334 20.721741 0.000032 0.000032 -0.000004 df H 21.708229 19.426580 24.172365 -0.000011 -0.000004 0.000120 df H 24.636699 21.009887 24.838210 -0.000099 0.000003 0.000079 df H 24.310135 19.115566 22.033723 -0.000069 0.000007 0.000004 df H 33.474603 21.910948 17.666232 0.000023 -0.000004 -0.000022 df H 32.982595 19.157666 15.750304 0.000040 -0.000023 -0.000004 df H 34.802141 18.926396 18.611130 0.000037 -0.000014 -0.000021 df H 26.591699 7.736635 20.921775 0.000064 -0.000030 -0.000003 df H 25.934840 10.854642 22.056017 -0.000057 -0.000064 -0.000046 df H 29.106574 9.637833 22.165269 -0.000007 -0.000036 -0.000021 df H 29.012605 9.184348 9.659517 -0.000014 -0.000001 0.000006 df H 30.044291 9.006181 6.425232 -0.000003 -0.000006 -0.000011 df H 27.123065 7.537845 7.377096 -0.000013 -0.000006 0.000017 df H 33.938960 21.833345 7.318778 0.000012 -0.000036 -0.000012 df H 30.929718 21.247896 5.855781 0.000015 -0.000033 -0.000006 df H 33.454169 18.986373 5.557966 0.000011 0.000006 -0.000009 df H 22.411763 15.121335 4.395025 0.000023 0.000039 0.000013 df H 20.106249 16.587320 2.399418 0.000011 0.000022 -0.000020 df H 21.199884 13.459219 1.693767 -0.000014 0.000013 -0.000027 df H 17.798441 3.866997 8.566115 -0.000023 0.000008 -0.000034 df H 20.561763 1.902789 8.525309 -0.000011 -0.000007 0.000013 df H 19.668018 3.622795 5.738623 -0.000024 0.000021 -0.000001 df H 24.831926 5.188949 17.870283 -0.000015 -0.000054 -0.000074 df H 23.119197 2.284101 17.550853 0.000022 -0.000031 -0.000000 df H 23.090856 3.930146 20.515267 -0.000027 -0.000040 0.000006 df H 17.771695 15.949478 24.068214 -0.000003 0.000016 0.000002 df H 17.650804 12.617618 24.714247 -0.000006 -0.000001 -0.000008 df H 16.236238 13.866315 21.890048 -0.000015 -0.000001 0.000005 df binding energy -20.8407786Ha -567.10668eV -13078.047kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8921700Ha Electrostatic = 0.7973782Ha Exchange-correlation = 7.3434229Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3953320Ha ===================== Total DFT-D energy = -18979.0231886Ha Total Energy Binding E Time Iter Ef -18979.023189Ha -20.8407786Ha 58.3m 15 Df binding energy extrapolated to T=0K -20.8407786 Ha -567.10668 eV Evaluating last optimization step: Predicted energy change = -0.825E-05 Ha Actual energy change = -0.163E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.326815 9.846102 9.416046 2 S 6.983280 10.346852 11.382283 3 Au 8.953426 11.196251 4.741235 4 S 7.836313 11.887292 2.692174 5 Au 9.528573 12.833780 7.128230 6 Au 11.640366 14.225203 8.397765 7 Au 7.068551 13.522644 5.803143 8 Au 7.747196 8.146707 7.056926 9 Au 5.437999 9.315662 8.217211 10 Au 8.412496 5.685093 5.764746 11 Au 12.386217 11.872177 7.205941 12 Au 14.296310 10.664847 8.796881 13 Au 11.591229 13.895469 5.545873 14 Au 14.610790 10.800821 5.998451 15 Au 7.198831 11.084350 7.063001 16 S 3.808739 7.881539 9.271042 17 S 16.713345 9.934306 5.148994 18 Au 12.746855 8.977886 7.190067 19 Au 10.672234 11.426486 9.478946 20 S 11.727048 12.289791 11.489600 21 Au 11.669442 10.347867 4.816446 22 S 12.879190 10.982055 2.801895 23 Au 12.802163 6.391908 8.349812 24 S 11.311801 15.345403 3.651054 25 S 11.169775 16.308661 9.523675 26 Au 10.438731 6.976634 7.100273 27 S 14.836567 5.735085 9.472538 28 Au 12.653784 6.739029 5.503954 29 S 14.099431 6.360312 3.619167 30 S 16.061617 10.177286 10.367422 31 Au 8.392853 5.897182 8.597221 32 S 7.074512 4.637054 10.172113 33 S 6.668491 4.339076 4.765381 34 S 6.819493 15.763159 4.910267 35 Au 10.874814 8.594101 9.457932 36 S 11.045895 7.228071 11.461474 37 Au 9.569478 8.430990 4.738802 38 S 9.581641 7.139021 2.672399 39 Au 7.230018 13.376634 8.618001 40 Au 5.851715 9.367076 5.394682 41 S 4.598512 8.382233 3.593400 42 S 6.661397 15.150892 10.145651 43 Au 5.464601 6.277558 9.693646 44 Au 5.654241 6.375709 4.189965 45 Au 8.920885 15.709034 9.820128 46 Au 9.069171 15.538140 4.290999 47 Au 15.426094 7.969185 9.872542 48 Au 15.385945 8.153108 4.396379 49 Au 10.530034 5.275945 3.756388 50 S 11.500941 3.328753 4.662281 51 Au 11.075000 3.448185 6.968141 52 Au 10.844168 5.211152 10.259771 53 S 10.717439 3.079891 9.256904 54 Au 13.997134 12.749682 3.881178 55 S 15.142734 14.599103 4.782492 56 Au 15.172700 14.196014 7.095916 57 Au 13.607245 13.142206 10.350118 58 S 15.540141 14.126393 9.412814 59 Au 5.715759 11.981430 3.705846 60 S 3.510774 12.095458 4.535963 61 Au 3.784817 12.360179 6.851779 62 Au 5.367353 11.553119 10.160846 63 S 3.617622 12.779178 9.154581 64 Au 10.017116 9.965149 7.109307 65 C 2.899310 8.264620 4.291005 66 C 7.187347 3.647273 3.141812 67 C 3.396097 8.492402 10.958230 68 C 6.601115 3.162970 9.176077 69 C 2.067520 11.900160 9.600881 70 C 2.840011 13.725103 4.017456 71 C 7.746685 10.353496 1.685581 72 C 7.942179 11.646437 12.258216 73 C 5.701027 16.293357 9.068694 74 C 11.821457 16.274505 11.244699 75 C 12.111496 16.918554 4.174404 76 C 5.916224 15.757548 3.306216 77 C 11.617185 11.844387 1.783245 78 C 16.905998 14.417431 4.303223 79 C 15.459470 15.903658 9.871935 80 C 12.352306 10.792382 12.351416 81 C 17.565459 10.507425 9.359456 82 C 14.461846 5.113931 11.164330 83 C 15.029027 4.837255 4.065778 84 C 17.227636 10.784147 3.599718 85 C 10.978218 7.828018 1.701387 86 C 10.430481 1.933461 4.133166 87 C 12.245400 2.196279 9.765277 88 C 9.421373 7.437546 12.291793 89 H 2.333668 7.546531 3.683795 90 H 2.452231 9.263790 4.213563 91 H 2.917760 7.944708 5.338509 92 H 6.288040 3.497282 2.531411 93 H 7.666032 2.678576 3.326954 94 H 7.889131 4.314094 2.629179 95 H 4.291713 8.806032 11.503480 96 H 2.894570 7.675162 11.492127 97 H 2.710396 9.341212 10.853294 98 H 7.460073 2.480473 9.188897 99 H 6.360164 3.437370 8.143169 100 H 5.733490 2.691064 9.654972 101 H 1.952076 11.953042 10.690955 102 H 2.093141 10.857798 9.266668 103 H 1.235579 12.425774 9.114921 104 H 1.789835 13.763282 4.333294 105 H 2.904907 13.791340 2.924541 106 H 3.399634 14.540817 4.483547 107 H 7.433702 9.493531 2.286381 108 H 8.747824 10.172081 1.276124 109 H 7.037908 10.521226 0.864980 110 H 8.280283 12.427210 11.569126 111 H 8.814789 11.165495 12.718097 112 H 7.298342 12.081013 13.033159 113 H 5.655970 17.269615 9.568121 114 H 4.693475 15.869916 8.970765 115 H 6.158222 16.396349 8.078344 116 H 11.344550 17.094934 11.795817 117 H 12.905159 16.434745 11.203599 118 H 11.611695 15.318875 11.735518 119 H 11.835231 17.181487 5.201145 120 H 11.789050 17.706413 3.482378 121 H 13.196198 16.769112 4.106032 122 H 4.852150 15.904150 3.525651 123 H 6.061186 14.810503 2.774723 124 H 6.282409 16.596112 2.700956 125 H 10.964364 11.076917 1.350461 126 H 12.132331 12.387611 0.981306 127 H 11.020021 12.539550 2.381860 128 H 16.960293 14.375544 3.208613 129 H 17.337393 13.512354 4.740099 130 H 17.441458 15.300905 4.672424 131 H 14.534671 16.363639 9.507355 132 H 16.327298 16.402186 9.421685 133 H 15.520000 15.972332 10.965473 134 H 11.487500 10.280104 12.791465 135 H 13.037179 11.117953 13.143815 136 H 12.864370 10.115522 11.659744 137 H 17.713997 11.594774 9.348567 138 H 17.453637 10.137800 8.334702 139 H 18.416500 10.015417 9.848586 140 H 14.071721 4.094051 11.071326 141 H 13.724126 5.744029 11.671542 142 H 15.402536 5.100122 11.729355 143 H 15.352809 4.860148 5.111596 144 H 15.898754 4.765866 3.400086 145 H 14.352908 3.988856 3.903791 146 H 17.959724 11.553709 3.872931 147 H 16.367302 11.243902 3.098746 148 H 17.703184 10.047156 2.941149 149 H 11.859794 8.001866 2.325747 150 H 10.639769 8.777631 1.269718 151 H 11.218496 7.122312 0.896303 152 H 9.418529 2.046327 4.532993 153 H 10.880817 1.006913 4.511399 154 H 10.407867 1.917101 3.036748 155 H 13.140489 2.745874 9.456547 156 H 12.234152 1.208694 9.287511 157 H 12.219155 2.079744 10.856212 158 H 9.404376 8.440100 12.736350 159 H 9.340403 6.676956 13.078216 160 H 8.591847 7.337738 11.583714 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.736E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.050960 Norm of Displacement of Cartesian Coordinates: 0.065320 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 134 -18979.0231886 -0.0000163 0.000178 0.012807 Step 134 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.162505E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.177617E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.128067E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627835Ha -20.4454252Ha 1.47E-02 58.4m 1 Ef -18978.620819Ha -20.4384094Ha 1.15E-02 58.4m 2 Ef -18978.628674Ha -20.4462644Ha 2.51E-03 58.4m 3 Ef -18978.627968Ha -20.4455577Ha 1.22E-03 58.4m 4 Ef -18978.627862Ha -20.4454519Ha 8.40E-04 58.5m 5 Ef -18978.627824Ha -20.4454139Ha 5.81E-04 58.5m 6 Ef -18978.627822Ha -20.4454117Ha 9.13E-05 58.5m 7 Ef -18978.627843Ha -20.4454326Ha 3.82E-05 58.5m 8 Ef -18978.627847Ha -20.4454366Ha 1.85E-05 58.5m 9 Ef -18978.627848Ha -20.4454381Ha 1.07E-05 58.6m 10 Ef -18978.627849Ha -20.4454392Ha 5.68E-06 58.6m 11 Ef -18978.627850Ha -20.4454402Ha 2.41E-06 58.6m 12 Ef -18978.627851Ha -20.4454407Ha 1.02E-06 58.6m 13 Ef -18978.627851Ha -20.4454408Ha 6.12E-07 58.6m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17076Ha -4.647eV Energy of Lowest Unoccupied Molecular Orbital: -0.11485Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.734290 18.608355 17.791287 0.000389 -0.000027 0.000210 df S 13.194104 19.556161 21.506841 -0.000019 -0.000040 -0.000101 df Au 16.921481 21.156563 8.958394 0.000026 0.000077 -0.000071 df S 14.809606 22.461570 5.084616 -0.000129 0.000068 0.000078 df Au 18.006267 24.252025 13.469532 -0.000053 0.000275 -0.000237 df Au 21.996658 26.878764 15.868700 -0.000138 -0.001929 0.000736 df Au 13.358272 25.554517 10.966170 -0.000069 -0.001512 -0.000333 df Au 14.640094 15.395229 13.334477 -0.000198 0.000107 -0.000310 df Au 10.277415 17.604820 15.528590 0.001031 0.000845 0.000185 df Au 15.896915 10.743040 10.892746 0.001578 0.001273 -0.000542 df Au 23.406423 22.432412 13.616492 -0.000400 0.000047 0.000127 df Au 27.015215 20.151697 16.623865 0.001578 -0.000274 -0.000413 df Au 21.903855 26.257545 10.480270 0.000147 0.001294 -0.000037 df Au 27.611266 20.408135 11.335288 -0.001106 0.000657 -0.000246 df Au 13.604009 20.946448 13.345196 0.000291 0.000220 -0.000387 df S 7.199181 14.894602 17.522251 -0.000123 -0.000444 -0.000264 df S 31.585637 18.771948 9.730632 -0.000074 -0.000230 0.000170 df Au 24.089240 16.964290 13.587449 0.000221 0.000397 -0.000700 df Au 20.167309 21.591737 17.912836 -0.000146 -0.000296 0.000158 df S 22.161963 23.220367 21.712893 -0.000049 0.000133 -0.000103 df Au 22.053177 19.553764 9.101215 0.000149 -0.000063 0.000043 df S 24.337900 20.755959 5.293975 -0.000071 0.000134 0.000053 df Au 24.191478 12.079141 15.779835 -0.001473 0.001025 0.000848 df S 21.379360 29.002505 6.901339 -0.000016 -0.000184 -0.000191 df S 21.107668 30.815087 17.998032 0.000138 0.000464 -0.000986 df Au 19.726505 13.183511 13.415939 -0.000173 -0.000003 -0.000688 df S 28.035354 10.840776 17.904058 0.000496 -0.000190 -0.000497 df Au 23.912639 12.734326 10.400489 0.001218 -0.000900 -0.000048 df S 26.644980 12.019479 6.839108 -0.000053 -0.000118 0.000037 df S 30.357329 19.234795 19.586628 0.000114 0.000001 0.000061 df Au 15.860033 11.144924 16.244472 -0.001017 -0.001488 0.000140 df S 13.372240 8.762459 19.221148 -0.000220 -0.000349 -0.000365 df S 12.602628 8.198969 9.004173 -0.000321 0.000106 0.000459 df S 12.886085 29.789623 9.281969 0.000136 0.000070 0.000451 df Au 20.548090 16.239333 17.872828 -0.000104 0.000407 0.000233 df S 20.869486 13.659363 21.661654 -0.000072 -0.000100 -0.000016 df Au 18.085416 15.930745 8.953005 -0.000056 -0.000359 0.000487 df S 18.107302 13.487636 5.049316 -0.000072 0.000092 -0.000185 df Au 13.663044 25.276721 16.286481 -0.000296 0.001506 0.000164 df Au 11.058561 17.701317 10.194650 -0.001183 -0.000956 -0.000092 df S 8.687048 15.839397 6.793017 -0.000015 0.000005 0.000222 df S 12.586007 28.632685 19.170609 -0.000300 0.000441 -0.000594 df Au 10.328079 11.861787 18.320174 0.000228 0.000773 0.000652 df Au 10.682967 12.047399 7.918043 0.000290 -0.000105 -0.000449 df Au 16.856868 29.684370 18.556524 0.000322 -0.000708 0.001135 df Au 17.138982 29.362454 8.111097 -0.000061 -0.000029 -0.000040 df Au 29.153759 15.061404 18.657125 -0.000609 0.000061 0.000282 df Au 29.075647 15.407017 8.308805 -0.000037 0.000260 -0.000219 df Au 19.900681 9.968209 7.098763 0.000197 0.000155 -0.000040 df S 21.737698 6.288765 8.808660 -0.000052 0.000004 0.000032 df Au 20.931484 6.518063 13.165973 -0.000096 0.000023 -0.000032 df Au 20.492405 9.848568 19.388960 -0.000034 -0.000069 -0.000020 df S 20.255395 5.822559 17.491198 0.000161 0.000047 0.000029 df Au 26.450856 24.094129 7.337093 0.000181 -0.000075 0.000018 df S 28.616844 27.588849 9.039512 -0.000148 -0.000036 0.000023 df Au 28.671881 26.827406 13.411386 0.000007 0.000049 -0.000003 df Au 25.713141 24.833165 19.558763 0.000090 -0.000178 0.000070 df S 29.365811 26.694523 17.789723 -0.000083 0.000047 -0.000092 df Au 10.803606 22.640498 7.002038 0.000078 0.000005 0.000009 df S 6.635987 22.857207 8.567815 0.000066 -0.000030 -0.000015 df Au 7.151317 23.358596 12.943954 -0.000063 -0.000084 -0.000041 df Au 10.140024 21.835051 19.198223 0.000124 0.000096 0.000031 df S 6.834376 24.152846 17.295130 -0.000015 0.000031 -0.000047 df Au 18.929634 18.830165 13.433379 0.000233 -0.000665 0.001444 df C 5.478064 15.619064 8.115906 -0.000002 0.000062 -0.000050 df C 13.583611 6.891916 5.936188 -0.000085 0.000134 -0.000019 df C 6.422044 16.051522 20.709532 0.000154 -0.000013 0.000073 df C 12.475383 5.976371 17.341018 -0.000029 0.000094 0.000073 df C 3.904589 22.492808 18.139511 -0.000026 -0.000072 -0.000013 df C 5.367491 25.936168 7.587791 0.000057 0.000060 0.000017 df C 14.637464 19.562406 3.182938 -0.000027 -0.000118 0.000009 df C 15.006327 22.011454 23.162480 -0.000009 -0.000096 0.000086 df C 10.772169 30.789200 17.132480 -0.000052 0.000018 0.000010 df C 22.338135 30.749125 21.250989 -0.000049 0.000150 0.000036 df C 22.892151 31.973299 7.895780 0.000139 0.000193 0.000140 df C 11.174977 29.780939 6.252311 -0.000134 0.000032 -0.000365 df C 21.950952 22.386370 3.372788 -0.000176 -0.000239 -0.000073 df C 31.948854 27.241403 8.135239 -0.000006 0.000044 -0.000042 df C 29.212412 30.053286 18.657366 -0.000059 0.000032 -0.000003 df C 23.345473 20.389723 23.338823 0.000216 0.000053 -0.000191 df C 33.196791 19.855993 17.677240 -0.000112 -0.000020 0.000061 df C 27.326006 9.668810 21.101360 0.000018 0.000156 0.000025 df C 28.402951 9.141894 7.683601 0.000047 -0.000060 -0.000014 df C 32.556663 20.377380 6.802013 -0.000039 0.000007 0.000030 df C 20.745032 14.790524 3.212590 -0.000083 -0.000122 0.000028 df C 19.712757 3.651878 7.812421 0.000006 -0.000022 0.000040 df C 23.141296 4.152504 18.452259 -0.000138 0.000198 0.000025 df C 17.798305 14.054554 23.227506 0.000119 -0.000027 -0.000062 df H 4.405589 14.264337 6.968998 0.000000 -0.000036 0.000013 df H 4.634816 17.508152 7.972588 0.000012 -0.000013 -0.000007 df H 5.515021 15.012763 10.094855 -0.000002 -0.000000 0.000023 df H 11.883827 6.604764 4.784049 -0.000010 -0.000021 0.000005 df H 14.492207 5.063512 6.286384 0.000021 -0.000022 0.000001 df H 14.906166 8.154413 4.965667 0.000044 -0.000044 0.000025 df H 8.114971 16.645897 21.738139 -0.000034 0.000011 -0.000047 df H 5.475556 14.508309 21.721388 -0.000002 0.000016 -0.000025 df H 5.125502 17.655033 20.510855 -0.000052 -0.000041 -0.000036 df H 14.099087 4.687258 17.362310 -0.000011 -0.000014 -0.000005 df H 12.016062 6.494533 15.389943 0.000036 -0.000011 0.000005 df H 10.837967 5.084053 18.249338 0.000007 0.000010 -0.000019 df H 3.687134 22.592656 20.199515 -0.000055 0.000024 0.000014 df H 3.952296 20.522889 17.508129 0.000023 -0.000002 0.000026 df H 2.332607 23.486415 17.221319 0.000016 -0.000015 -0.000031 df H 3.383695 26.008576 8.187027 -0.000000 -0.000006 -0.000004 df H 5.487679 26.060568 5.522236 -0.000032 0.000006 -0.000025 df H 6.425883 27.478125 8.466620 -0.000024 0.000012 0.000039 df H 14.044247 17.938473 4.319072 -0.000028 0.000031 0.000010 df H 16.529000 19.217421 2.409325 -0.000006 0.000028 -0.000055 df H 13.298330 19.881064 1.632441 0.000024 0.000031 -0.000007 df H 15.645881 23.486782 21.860441 -0.000000 0.000056 -0.000009 df H 16.655210 21.101982 24.031275 0.000022 0.000000 -0.000032 df H 13.790027 22.832466 24.627305 -0.000016 0.000043 -0.000031 df H 10.684352 32.634339 18.075515 0.000014 -0.000013 -0.000012 df H 8.868936 29.987500 16.945647 0.000011 -0.000031 -0.000003 df H 11.638026 30.983739 15.261865 0.000018 0.000009 0.000030 df H 21.437457 32.300096 22.292100 -0.000014 -0.000035 0.000013 df H 24.386080 31.051152 21.173845 0.000005 -0.000071 -0.000009 df H 21.939862 28.943454 22.178041 0.000041 -0.000041 -0.000013 df H 22.369933 32.467116 9.836695 -0.000015 -0.000023 -0.000011 df H 22.284000 33.464306 6.590001 -0.000002 -0.000008 -0.000020 df H 24.941453 31.688641 7.765939 -0.000014 -0.000005 -0.000034 df H 9.165409 30.060734 6.670501 -0.000004 -0.000012 -0.000019 df H 11.446020 27.990374 5.248650 -0.000032 -0.000039 0.000078 df H 11.868444 31.364093 5.107453 0.000008 0.000020 0.000027 df H 20.717928 20.935754 2.554470 0.000070 0.000008 0.000037 df H 22.922110 23.415415 1.857604 -0.000001 0.000099 0.000054 df H 20.821944 23.697414 4.506376 0.000096 0.000096 -0.000015 df H 32.052022 27.157322 6.066925 -0.000020 0.000027 0.000003 df H 32.762605 25.532529 8.965241 -0.000006 0.000007 -0.000002 df H 32.961863 28.911997 8.828950 0.000015 -0.000016 0.000029 df H 27.462943 30.921134 17.971349 -0.000026 0.000022 -0.000018 df H 30.850156 30.996421 17.803450 -0.000026 0.000006 -0.000005 df H 29.330051 30.183435 20.723686 0.000030 0.000036 0.000003 df H 21.712120 19.419132 24.169104 -0.000011 -0.000015 0.000110 df H 24.639577 21.004533 24.836462 -0.000089 -0.000001 0.000054 df H 24.314287 19.113205 22.030075 -0.000060 0.000015 -0.000001 df H 33.477052 21.910790 17.653425 0.000007 -0.000007 -0.000027 df H 32.983155 19.154958 15.741878 0.000038 -0.000020 -0.000016 df H 34.805957 18.927455 18.601054 0.000018 -0.000020 -0.000018 df H 26.586376 7.742385 20.926327 0.000051 -0.000014 -0.000003 df H 25.933358 10.861395 22.059676 -0.000047 -0.000058 -0.000034 df H 29.103534 9.641346 22.169239 -0.000017 -0.000018 -0.000013 df H 29.014380 9.185582 9.660043 -0.000009 -0.000002 0.000010 df H 30.046939 9.007861 6.426088 0.000007 -0.000006 -0.000009 df H 27.126190 7.537972 7.377283 -0.000014 -0.000010 0.000022 df H 33.940098 21.831780 7.317784 -0.000008 -0.000037 -0.000002 df H 30.930467 21.246179 5.856070 0.000021 -0.000030 0.000007 df H 33.454609 18.984314 5.557481 -0.000002 0.000006 0.000001 df H 22.412043 15.117960 4.391460 0.000047 0.000036 0.000039 df H 20.105085 16.585739 2.398698 0.000011 0.000026 -0.000016 df H 21.197340 13.457657 1.690103 -0.000025 0.000016 -0.000014 df H 17.801047 3.866867 8.569009 -0.000016 0.000006 -0.000032 df H 20.563464 1.901400 8.528712 -0.000007 -0.000012 0.000016 df H 19.668902 3.618455 5.740521 -0.000022 0.000009 -0.000009 df H 24.833684 5.192534 17.874176 -0.000008 -0.000058 -0.000048 df H 23.122581 2.287798 17.546031 0.000040 -0.000042 0.000011 df H 23.088791 3.927585 20.513305 -0.000028 -0.000057 0.000014 df H 17.765074 15.949069 24.067711 -0.000004 0.000013 0.000010 df H 17.644098 12.617388 24.713653 -0.000004 0.000003 -0.000001 df H 16.231720 13.865743 21.888258 -0.000026 -0.000002 0.000006 df binding energy -20.8407924Ha -567.10706eV -13078.056kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8965990Ha Electrostatic = 0.8019512Ha Exchange-correlation = 7.3432847Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3953516Ha ===================== Total DFT-D energy = -18979.0232025Ha Total Energy Binding E Time Iter Ef -18979.023202Ha -20.8407924Ha 58.7m 15 Df binding energy extrapolated to T=0K -20.8407924 Ha -567.10706 eV Evaluating last optimization step: Predicted energy change = -0.736E-05 Ha Actual energy change = -0.138E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.326228 9.847117 9.414744 2 S 6.982019 10.348675 11.380930 3 Au 8.954462 11.195571 4.740578 4 S 7.836906 11.886151 2.690663 5 Au 9.528506 12.833619 7.127769 6 Au 11.640130 14.223630 8.397354 7 Au 7.068893 13.522868 5.803047 8 Au 7.747204 8.146804 7.056302 9 Au 5.438574 9.316069 8.217376 10 Au 8.412285 5.684972 5.764193 11 Au 12.386146 11.870721 7.205537 12 Au 14.295836 10.663819 8.796970 13 Au 11.591021 13.894895 5.545920 14 Au 14.611253 10.799520 5.998376 15 Au 7.198931 11.084383 7.061974 16 S 3.809642 7.881884 9.272376 17 S 16.714399 9.933687 5.149229 18 Au 12.747477 8.977115 7.190168 19 Au 10.672081 11.425855 9.479065 20 S 11.727606 12.287689 11.489968 21 Au 11.670039 10.347406 4.816155 22 S 12.879062 10.983581 2.801451 23 Au 12.801579 6.392006 8.350329 24 S 11.313470 15.347464 3.652032 25 S 11.169697 16.306642 9.524148 26 Au 10.438817 6.976414 7.099409 27 S 14.835670 5.736692 9.474420 28 Au 12.654023 6.738715 5.503702 29 S 14.099916 6.360434 3.619100 30 S 16.064407 10.178615 10.364797 31 Au 8.392768 5.897640 8.596205 32 S 7.076285 4.636894 10.171394 33 S 6.669023 4.338707 4.764803 34 S 6.819023 15.763989 4.911806 35 Au 10.873581 8.593485 9.457893 36 S 11.043656 7.228224 11.462854 37 Au 9.570390 8.430187 4.737726 38 S 9.581972 7.137350 2.671983 39 Au 7.230171 13.375865 8.618435 40 Au 5.851938 9.367134 5.394776 41 S 4.596988 8.381848 3.594710 42 S 6.660228 15.151765 10.144649 43 Au 5.465384 6.276987 9.694618 44 Au 5.653182 6.375209 4.190048 45 Au 8.920270 15.708292 9.819690 46 Au 9.069559 15.537941 4.292208 47 Au 15.427505 7.970152 9.872925 48 Au 15.386170 8.153042 4.396830 49 Au 10.530987 5.274949 3.756504 50 S 11.503095 3.327871 4.661342 51 Au 11.076464 3.449210 6.967133 52 Au 10.844114 5.211638 10.260196 53 S 10.718693 3.081165 9.255944 54 Au 13.997190 12.750064 3.882623 55 S 15.143382 14.599390 4.783504 56 Au 15.172506 14.196452 7.097000 57 Au 13.606808 13.141145 10.350052 58 S 15.539718 14.126133 9.413916 59 Au 5.717022 11.980836 3.705319 60 S 3.511613 12.095513 4.533892 61 Au 3.784314 12.360836 6.849646 62 Au 5.365869 11.554612 10.159262 63 S 3.616596 12.781136 9.152189 64 Au 10.017131 9.964494 7.108638 65 C 2.898867 8.265253 4.294752 66 C 7.188137 3.647045 3.141295 67 C 3.398399 8.494099 10.959012 68 C 6.601689 3.162559 9.176471 69 C 2.066219 11.902681 9.599016 70 C 2.840354 13.724829 4.015286 71 C 7.745812 10.351979 1.684338 72 C 7.941006 11.647960 12.257057 73 C 5.700386 16.292943 9.066118 74 C 11.820832 16.271736 11.245539 75 C 12.114005 16.919541 4.178267 76 C 5.913543 15.759394 3.308581 77 C 11.615944 11.846357 1.784803 78 C 16.906605 14.415530 4.304983 79 C 15.458543 15.903514 9.873053 80 C 12.353892 10.789777 12.350373 81 C 17.566985 10.507339 9.354393 82 C 14.460299 5.116514 11.166359 83 C 15.030195 4.837682 4.065987 84 C 17.228244 10.783245 3.599470 85 C 10.977798 7.826808 1.700029 86 C 10.431542 1.932491 4.134155 87 C 12.245846 2.197410 9.764515 88 C 9.418457 7.437350 12.291467 89 H 2.331337 7.548362 3.687835 90 H 2.452639 9.264915 4.218912 91 H 2.918423 7.944412 5.341967 92 H 6.288650 3.495090 2.531610 93 H 7.668946 2.679495 3.326611 94 H 7.888003 4.315129 2.627718 95 H 4.294258 8.808629 11.503328 96 H 2.897539 7.677466 11.494464 97 H 2.712299 9.342641 10.853877 98 H 7.460915 2.480390 9.187739 99 H 6.358626 3.436759 8.144007 100 H 5.735205 2.690365 9.657134 101 H 1.951147 11.955519 10.689123 102 H 2.091465 10.860245 9.264903 103 H 1.234363 12.428476 9.113130 104 H 1.790574 13.763146 4.332388 105 H 2.903955 13.790659 2.922242 106 H 3.400431 14.540798 4.480342 107 H 7.431896 9.492631 2.285555 108 H 8.746770 10.169421 1.274960 109 H 7.037173 10.520606 0.863850 110 H 8.279444 12.428670 11.568047 111 H 8.813557 11.166688 12.716803 112 H 7.297368 12.082421 13.032208 113 H 5.653916 17.269349 9.565151 114 H 4.693239 15.868702 8.967250 115 H 6.158578 16.395889 8.076231 116 H 11.344214 17.092475 11.796471 117 H 12.904558 16.431562 11.204716 118 H 11.610075 15.316216 11.736114 119 H 11.837659 17.180858 5.205355 120 H 11.792185 17.708548 3.487278 121 H 13.198448 16.768907 4.109558 122 H 4.850126 15.907455 3.529877 123 H 6.056973 14.811868 2.777466 124 H 6.280510 16.597163 2.702748 125 H 10.963455 11.078724 1.351767 126 H 12.129858 12.390904 0.983002 127 H 11.018498 12.540131 2.384671 128 H 16.961199 14.371036 3.210478 129 H 17.337224 13.511232 4.744201 130 H 17.442667 15.299570 4.672079 131 H 14.532764 16.362760 9.510028 132 H 16.325200 16.402600 9.421180 133 H 15.520795 15.972386 10.966502 134 H 11.489559 10.276162 12.789739 135 H 13.038703 11.115120 13.142890 136 H 12.866567 10.114273 11.657814 137 H 17.715293 11.594691 9.341790 138 H 17.453934 10.136367 8.330243 139 H 18.418519 10.015978 9.843254 140 H 14.068904 4.097094 11.073735 141 H 13.723342 5.747603 11.673478 142 H 15.400927 5.101981 11.731456 143 H 15.353749 4.860801 5.111875 144 H 15.900155 4.766755 3.400539 145 H 14.354561 3.988923 3.903890 146 H 17.960326 11.552880 3.872405 147 H 16.367698 11.242994 3.098899 148 H 17.703417 10.046067 2.940892 149 H 11.859942 8.000080 2.323861 150 H 10.639153 8.776795 1.269336 151 H 11.217149 7.121485 0.894364 152 H 9.419908 2.046258 4.534524 153 H 10.881717 1.006178 4.513200 154 H 10.408335 1.914804 3.037753 155 H 13.141419 2.747771 9.458607 156 H 12.235943 1.210650 9.284960 157 H 12.218062 2.078389 10.855174 158 H 9.400872 8.439884 12.736084 159 H 9.336855 6.676834 13.077902 160 H 8.589457 7.337435 11.582768 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.641E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.047731 Norm of Displacement of Cartesian Coordinates: 0.056087 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 135 -18979.0232025 -0.0000138 0.000173 0.011158 Step 135 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.138477E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.173428E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.111583E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627857Ha -20.4454470Ha 1.47E-02 58.8m 1 Ef -18978.620824Ha -20.4384136Ha 1.15E-02 58.8m 2 Ef -18978.628678Ha -20.4462676Ha 2.51E-03 58.8m 3 Ef -18978.627972Ha -20.4455620Ha 1.22E-03 58.9m 4 Ef -18978.627866Ha -20.4454563Ha 8.39E-04 58.9m 5 Ef -18978.627828Ha -20.4454183Ha 5.81E-04 58.9m 6 Ef -18978.627826Ha -20.4454159Ha 9.12E-05 58.9m 7 Ef -18978.627847Ha -20.4454368Ha 3.81E-05 58.9m 8 Ef -18978.627851Ha -20.4454408Ha 1.85E-05 59.0m 9 Ef -18978.627852Ha -20.4454422Ha 1.07E-05 59.0m 10 Ef -18978.627853Ha -20.4454434Ha 5.49E-06 59.0m 11 Ef -18978.627854Ha -20.4454444Ha 2.37E-06 59.0m 12 Ef -18978.627855Ha -20.4454449Ha 1.00E-06 59.0m 13 Ef -18978.627855Ha -20.4454450Ha 6.05E-07 59.1m 14 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17077Ha -4.647eV Energy of Lowest Unoccupied Molecular Orbital: -0.11483Ha -3.125eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.732258 18.610515 17.788793 0.000356 -0.000005 0.000120 df S 13.190370 19.558588 21.504392 -0.000043 0.000000 -0.000060 df Au 16.922605 21.155785 8.957142 0.000082 0.000076 -0.000003 df S 14.809628 22.459594 5.082037 -0.000157 0.000098 0.000005 df Au 18.006080 24.252049 13.468155 -0.000042 0.000326 -0.000254 df Au 21.996360 26.876670 15.867486 -0.000166 -0.001960 0.000667 df Au 13.358987 25.555241 10.965471 -0.000049 -0.001531 -0.000325 df Au 14.639475 15.395844 13.333212 -0.000218 0.000132 -0.000280 df Au 10.278034 17.606262 15.528551 0.001086 0.000888 0.000159 df Au 15.895348 10.743181 10.891681 0.001535 0.001256 -0.000512 df Au 23.406097 22.430260 13.615303 -0.000385 -0.000008 0.000134 df Au 27.014111 20.150036 16.624000 0.001501 -0.000298 -0.000388 df Au 21.903257 26.257615 10.479901 0.000094 0.001282 -0.000007 df Au 27.611805 20.406020 11.334829 -0.001107 0.000652 -0.000238 df Au 13.603896 20.946929 13.342966 0.000273 0.000175 -0.000387 df S 7.200862 14.895341 17.524074 -0.000242 -0.000351 -0.000241 df S 31.587894 18.771142 9.731682 -0.000067 -0.000284 0.000194 df Au 24.089671 16.963099 13.587346 0.000280 0.000389 -0.000690 df Au 20.166974 21.591282 17.912510 -0.000142 -0.000263 0.000183 df S 22.163187 23.217386 21.712968 0.000008 0.000150 -0.000117 df Au 22.053784 19.553218 9.100456 0.000127 -0.000042 0.000078 df S 24.338161 20.757754 5.293045 -0.000081 0.000135 -0.000014 df Au 24.189639 12.079541 15.780503 -0.001471 0.001036 0.000848 df S 21.382313 29.007346 6.903037 0.000117 -0.000089 -0.000242 df S 21.107302 30.812544 17.998222 0.000095 0.000483 -0.000981 df Au 19.725885 13.183416 13.414278 -0.000179 0.000005 -0.000679 df S 28.032506 10.842677 17.907214 0.000466 -0.000144 -0.000492 df Au 23.912222 12.734087 10.399608 0.001225 -0.000887 -0.000081 df S 26.646017 12.020465 6.839310 -0.000051 -0.000076 0.000033 df S 30.361823 19.236136 19.581902 0.000124 0.000005 0.000031 df Au 15.859220 11.146075 16.242438 -0.001052 -0.001459 0.000126 df S 13.375724 8.761905 19.220000 -0.000134 -0.000316 -0.000432 df S 12.601994 8.199551 9.002499 -0.000269 0.000084 0.000463 df S 12.886032 29.791194 9.283381 -0.000001 0.000114 0.000387 df Au 20.545177 16.237926 17.872161 -0.000092 0.000391 0.000199 df S 20.865357 13.659070 21.663194 -0.000075 -0.000127 0.000067 df Au 18.086681 15.929099 8.950925 -0.000034 -0.000408 0.000456 df S 18.108679 13.484149 5.048807 -0.000091 0.000057 -0.000171 df Au 13.663728 25.275283 16.286957 -0.000265 0.001453 0.000196 df Au 11.058062 17.702055 10.194632 -0.001145 -0.000925 -0.000007 df S 8.682733 15.840077 6.795182 -0.000023 0.000009 0.000192 df S 12.584945 28.633484 19.169173 -0.000310 0.000510 -0.000583 df Au 10.329385 11.860204 18.322293 0.000291 0.000673 0.000702 df Au 10.679486 12.047921 7.917782 0.000224 -0.000031 -0.000443 df Au 16.856227 29.682937 18.555399 0.000314 -0.000724 0.001116 df Au 17.140425 29.362995 8.113525 -0.000052 -0.000110 0.000019 df Au 29.155574 15.062119 18.658018 -0.000623 0.000016 0.000306 df Au 29.076174 15.407370 8.310094 -0.000065 0.000225 -0.000204 df Au 19.902195 9.965260 7.099582 0.000187 0.000156 0.000004 df S 21.740468 6.285229 8.807205 0.000003 -0.000014 -0.000016 df Au 20.933933 6.516638 13.164746 -0.000121 0.000015 -0.000033 df Au 20.492243 9.848299 19.389509 -0.000005 -0.000070 -0.000030 df S 20.257943 5.822789 17.490395 0.000228 0.000011 0.000084 df Au 26.451318 24.094581 7.338673 0.000192 -0.000081 0.000040 df S 28.618252 27.589530 9.040121 -0.000127 0.000015 -0.000004 df Au 28.672107 26.828177 13.412271 -0.000001 0.000042 -0.000006 df Au 25.712964 24.831768 19.558131 0.000060 -0.000153 0.000038 df S 29.365873 26.693947 17.790774 -0.000074 0.000010 -0.000045 df Au 10.804414 22.640046 7.001074 0.000071 -0.000015 0.000038 df S 6.636401 22.858206 8.565512 0.000067 0.000023 -0.000038 df Au 7.149389 23.360506 12.941680 -0.000052 -0.000107 -0.000049 df Au 10.136134 21.837545 19.195960 0.000091 0.000055 0.000028 df S 6.831447 24.156661 17.292444 -0.000033 0.000074 -0.000061 df Au 18.929133 18.829347 13.431853 0.000192 -0.000685 0.001410 df C 5.476088 15.620532 8.123385 0.000050 0.000050 -0.000032 df C 13.584128 6.892296 5.934920 -0.000034 0.000032 0.000001 df C 6.425236 16.053711 20.710668 0.000153 -0.000053 -0.000050 df C 12.477882 5.974521 17.342097 -0.000037 0.000051 0.000065 df C 3.901752 22.497163 18.138298 -0.000038 -0.000011 0.000017 df C 5.367446 25.936262 7.584170 0.000019 0.000024 0.000028 df C 14.637042 19.559141 3.181945 -0.000033 -0.000127 -0.000073 df C 15.002748 22.012833 23.161144 -0.000056 -0.000027 0.000039 df C 10.772417 30.788488 17.128653 -0.000001 -0.000012 0.000016 df C 22.337519 30.745942 21.251486 0.000023 0.000031 0.000072 df C 22.895451 31.976482 7.901596 0.000179 0.000232 0.000129 df C 11.172229 29.784413 6.255534 -0.000280 0.000089 -0.000326 df C 21.950326 22.388989 3.374026 -0.000068 -0.000082 -0.000014 df C 31.950205 27.238924 8.137078 -0.000024 0.000005 -0.000021 df C 29.211975 30.052689 18.658951 -0.000017 0.000068 -0.000010 df C 23.346396 20.385452 23.337379 0.000098 0.000017 -0.000045 df C 33.199343 19.856660 17.668973 0.000002 -0.000019 0.000039 df C 27.322937 9.671500 21.104757 0.000025 0.000050 -0.000015 df C 28.405233 9.143798 7.684581 0.000043 -0.000054 0.000002 df C 32.559061 20.376568 6.802649 0.000013 -0.000006 -0.000034 df C 20.745879 14.788013 3.211334 -0.000056 -0.000050 -0.000036 df C 19.713876 3.648525 7.813191 -0.000039 -0.000018 0.000027 df C 23.143543 4.153093 18.451051 -0.000210 0.000191 -0.000064 df C 17.792769 14.053820 23.226212 0.000120 -0.000019 -0.000071 df H 4.400196 14.268167 6.976860 -0.000012 -0.000026 0.000008 df H 4.633796 17.510340 7.983747 0.000002 -0.000013 -0.000013 df H 5.515789 15.012049 10.101594 -0.000006 -0.000001 0.000017 df H 11.884252 6.602044 4.783653 -0.000007 0.000002 -0.000004 df H 14.496096 5.065854 6.285721 0.000003 -0.000007 0.000007 df H 14.903309 8.157145 4.962893 0.000023 -0.000020 0.000011 df H 8.118574 16.648703 21.738404 -0.000029 0.000020 -0.000025 df H 5.479583 14.511245 21.724527 0.000011 0.000015 0.000007 df H 5.128704 17.657407 20.512456 -0.000053 -0.000017 -0.000010 df H 14.102805 4.686921 17.360869 -0.000010 -0.000007 0.000002 df H 12.014262 6.491910 15.391817 0.000027 -0.000004 0.000005 df H 10.843011 5.081091 18.253943 0.000008 0.000012 -0.000012 df H 3.686439 22.595931 20.198531 -0.000027 -0.000003 0.000004 df H 3.948517 20.527355 17.506224 0.000014 -0.000016 0.000016 df H 2.329149 23.491229 17.221689 0.000014 -0.000028 -0.000037 df H 3.384346 26.009785 8.185467 0.000009 -0.000001 0.000011 df H 5.485868 26.058999 5.518414 -0.000018 0.000014 -0.000023 df H 6.427211 27.478732 8.460368 -0.000011 0.000007 0.000017 df H 14.043280 17.936121 4.319175 -0.000015 0.000020 0.000020 df H 16.528821 19.212952 2.409552 -0.000003 0.000015 -0.000027 df H 13.298256 19.877350 1.631124 0.000020 0.000039 0.000011 df H 15.643196 23.488176 21.859697 0.000016 0.000017 -0.000010 df H 16.651192 21.102334 24.029877 0.000023 -0.000008 -0.000010 df H 13.786774 22.832917 24.626712 0.000001 0.000003 -0.000006 df H 10.682583 32.633768 18.071334 -0.000006 -0.000011 0.000000 df H 8.869559 29.986193 16.940181 -0.000000 -0.000019 -0.000003 df H 11.639753 30.983026 15.258703 0.000012 0.000007 0.000018 df H 21.437240 32.297753 22.291811 -0.000001 -0.000013 0.000003 df H 24.385359 31.048284 21.174559 -0.000017 -0.000011 -0.000015 df H 21.937832 28.940850 22.178895 0.000008 -0.000015 -0.000011 df H 22.373129 32.468092 9.843011 -0.000011 -0.000029 -0.000017 df H 22.288126 33.469173 6.597407 -0.000002 -0.000017 -0.000018 df H 24.944486 31.690592 7.771624 -0.000042 -0.000032 -0.000040 df H 9.163686 30.066397 6.676638 0.000030 -0.000019 0.000026 df H 11.441078 27.993714 5.251357 0.000010 -0.000036 0.000055 df H 11.866785 31.366469 5.109879 0.000047 -0.000021 0.000019 df H 20.717708 20.938073 2.555173 0.000036 -0.000008 0.000031 df H 22.920077 23.418851 1.858596 -0.000012 0.000038 0.000023 df H 20.819792 23.697509 4.508876 0.000045 0.000023 -0.000014 df H 32.053949 27.150200 6.068944 -0.000015 0.000027 -0.000004 df H 32.763217 25.531733 8.971149 -0.000014 0.000014 -0.000001 df H 32.963571 28.911035 8.826817 0.000016 0.000007 0.000014 df H 27.460966 30.919442 17.975524 -0.000035 0.000013 0.000003 df H 30.847902 30.996971 17.802829 -0.000038 0.000007 -0.000022 df H 29.331797 30.182519 20.725173 0.000011 0.000029 0.000004 df H 21.712879 19.413628 24.165415 -0.000002 -0.000012 0.000052 df H 24.640839 20.999455 24.835060 -0.000029 0.000001 0.000004 df H 24.316343 19.110649 22.027657 -0.000025 0.000013 -0.000005 df H 33.478365 21.911598 17.643560 -0.000012 -0.000006 -0.000021 df H 32.983686 19.154291 15.734329 0.000019 -0.000011 -0.000016 df H 34.809432 18.929372 18.592270 -0.000006 -0.000015 -0.000005 df H 26.580089 7.746278 20.930394 0.000028 -0.000001 -0.000000 df H 25.932845 10.866474 22.063934 -0.000026 -0.000034 -0.000013 df H 29.100917 9.642220 22.171899 -0.000018 0.000021 0.000008 df H 29.015986 9.187818 9.661219 0.000002 -0.000001 0.000007 df H 30.049901 9.010922 6.427842 0.000010 -0.000004 -0.000004 df H 27.129764 7.539021 7.377558 -0.000009 -0.000007 0.000018 df H 33.942331 21.831083 7.318601 -0.000020 -0.000018 0.000005 df H 30.932740 21.245684 5.857136 0.000014 -0.000011 0.000011 df H 33.456665 18.983353 5.558112 -0.000011 0.000002 0.000009 df H 22.413281 15.114366 4.389920 0.000041 0.000013 0.000040 df H 20.105646 16.583706 2.398869 0.000007 0.000016 -0.000003 df H 21.197441 13.455613 1.688247 -0.000022 0.000011 0.000001 df H 17.802766 3.864564 8.570985 -0.000003 0.000003 -0.000014 df H 20.564504 1.898287 8.530189 -0.000002 -0.000009 0.000014 df H 19.669174 3.613516 5.741330 -0.000008 -0.000009 -0.000010 df H 24.836089 5.195134 17.877051 0.000001 -0.000036 0.000000 df H 23.126720 2.289743 17.542078 0.000031 -0.000035 0.000017 df H 23.089447 3.924919 20.511721 -0.000016 -0.000044 0.000013 df H 17.758591 15.948391 24.066240 -0.000002 0.000004 0.000013 df H 17.637481 12.616888 24.712475 -0.000002 0.000006 0.000007 df H 16.227361 13.864692 21.885657 -0.000022 -0.000003 0.000004 df binding energy -20.8408040Ha -567.10737eV -13078.063kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8967789Ha Electrostatic = 0.8024566Ha Exchange-correlation = 7.3429550Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3953590Ha ===================== Total DFT-D energy = -18979.0232140Ha Total Energy Binding E Time Iter Ef -18979.023214Ha -20.8408040Ha 59.2m 15 Df binding energy extrapolated to T=0K -20.8408040 Ha -567.10737 eV Evaluating last optimization step: Predicted energy change = -0.641E-05 Ha Actual energy change = -0.116E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.325152 9.848260 9.413424 2 S 6.980043 10.349959 11.379634 3 Au 8.955057 11.195159 4.739915 4 S 7.836918 11.885105 2.689298 5 Au 9.528407 12.833632 7.127041 6 Au 11.639972 14.222521 8.396712 7 Au 7.069272 13.523251 5.802678 8 Au 7.746877 8.147130 7.055632 9 Au 5.438901 9.316832 8.217355 10 Au 8.411456 5.685047 5.763629 11 Au 12.385973 11.869582 7.204908 12 Au 14.295252 10.662940 8.797042 13 Au 11.590704 13.894931 5.545725 14 Au 14.611538 10.798401 5.998133 15 Au 7.198872 11.084637 7.060794 16 S 3.810532 7.882275 9.273341 17 S 16.715594 9.933261 5.149785 18 Au 12.747705 8.976486 7.190114 19 Au 10.671903 11.425614 9.478892 20 S 11.728253 12.286112 11.490008 21 Au 11.670360 10.347117 4.815754 22 S 12.879200 10.984530 2.800959 23 Au 12.800606 6.392218 8.350683 24 S 11.315033 15.350027 3.652930 25 S 11.169503 16.305296 9.524249 26 Au 10.438489 6.976363 7.098530 27 S 14.834163 5.737697 9.476090 28 Au 12.653803 6.738589 5.503235 29 S 14.100465 6.360956 3.619207 30 S 16.066785 10.179325 10.362296 31 Au 8.392338 5.898249 8.595128 32 S 7.078128 4.636601 10.170786 33 S 6.668688 4.339016 4.763917 34 S 6.818994 15.764821 4.912554 35 Au 10.872039 8.592740 9.457540 36 S 11.041471 7.228069 11.463669 37 Au 9.571059 8.429316 4.736626 38 S 9.582700 7.135504 2.671714 39 Au 7.230534 13.375104 8.618687 40 Au 5.851675 9.367524 5.394767 41 S 4.594704 8.382208 3.595855 42 S 6.659666 15.152187 10.143889 43 Au 5.466075 6.276150 9.695740 44 Au 5.651341 6.375485 4.189910 45 Au 8.919931 15.707534 9.819094 46 Au 9.070322 15.538228 4.293492 47 Au 15.428465 7.970530 9.873398 48 Au 15.386449 8.153229 4.397512 49 Au 10.531788 5.273389 3.756937 50 S 11.504560 3.326000 4.660572 51 Au 11.077760 3.448456 6.966484 52 Au 10.844028 5.211495 10.260486 53 S 10.720042 3.081287 9.255518 54 Au 13.997435 12.750303 3.883459 55 S 15.144127 14.599750 4.783826 56 Au 15.172626 14.196860 7.097468 57 Au 13.606715 13.140406 10.349717 58 S 15.539751 14.125829 9.414472 59 Au 5.717450 11.980596 3.704809 60 S 3.511832 12.096042 4.532674 61 Au 3.783294 12.361848 6.848442 62 Au 5.363811 11.555931 10.158065 63 S 3.615046 12.783154 9.150768 64 Au 10.016866 9.964061 7.107831 65 C 2.897821 8.266030 4.298710 66 C 7.188411 3.647246 3.140624 67 C 3.400089 8.495258 10.959614 68 C 6.603011 3.161580 9.177042 69 C 2.064718 11.904986 9.598374 70 C 2.840330 13.724879 4.013370 71 C 7.745589 10.350252 1.683813 72 C 7.939112 11.648689 12.256350 73 C 5.700518 16.292566 9.064093 74 C 11.820506 16.270052 11.245802 75 C 12.115751 16.921225 4.181345 76 C 5.912089 15.761232 3.310286 77 C 11.615612 11.847743 1.785458 78 C 16.907320 14.414218 4.305956 79 C 15.458311 15.903198 9.873891 80 C 12.354381 10.787517 12.349609 81 C 17.568336 10.507692 9.350018 82 C 14.458676 5.117938 11.168156 83 C 15.031402 4.838690 4.066505 84 C 17.229513 10.782816 3.599807 85 C 10.978246 7.825480 1.699365 86 C 10.432134 1.930716 4.134563 87 C 12.247036 2.197722 9.763876 88 C 9.415528 7.436961 12.290782 89 H 2.328483 7.550389 3.691995 90 H 2.452099 9.266073 4.224817 91 H 2.918830 7.944034 5.345533 92 H 6.288875 3.493651 2.531400 93 H 7.671003 2.680734 3.326260 94 H 7.886492 4.316575 2.626250 95 H 4.296164 8.810114 11.503468 96 H 2.899671 7.679020 11.496125 97 H 2.713993 9.343897 10.854724 98 H 7.462883 2.480212 9.186976 99 H 6.357674 3.435371 8.144999 100 H 5.737874 2.688797 9.659571 101 H 1.950780 11.957251 10.688602 102 H 2.089465 10.862608 9.263895 103 H 1.232533 12.431023 9.113326 104 H 1.790919 13.763786 4.331562 105 H 2.902996 13.789828 2.920219 106 H 3.401134 14.541119 4.477034 107 H 7.431384 9.491387 2.285609 108 H 8.746675 10.167056 1.275080 109 H 7.037134 10.518641 0.863154 110 H 8.278023 12.429408 11.567654 111 H 8.811431 11.166874 12.716063 112 H 7.295647 12.082659 13.031895 113 H 5.652979 17.269046 9.562938 114 H 4.693568 15.868010 8.964358 115 H 6.159492 16.395511 8.074558 116 H 11.344099 17.091235 11.796319 117 H 12.904176 16.430045 11.205094 118 H 11.609001 15.314838 11.736566 119 H 11.839350 17.181374 5.208697 120 H 11.794368 17.711124 3.491197 121 H 13.200053 16.769939 4.112567 122 H 4.849214 15.910452 3.533125 123 H 6.054358 14.813636 2.778898 124 H 6.279632 16.598420 2.704031 125 H 10.963339 11.079951 1.352139 126 H 12.128782 12.392722 0.983527 127 H 11.017359 12.540182 2.385994 128 H 16.962219 14.367267 3.211547 129 H 17.337548 13.510811 4.747328 130 H 17.443570 15.299061 4.670950 131 H 14.531717 16.361864 9.512238 132 H 16.324007 16.402891 9.420851 133 H 15.521719 15.971901 10.967289 134 H 11.489961 10.273250 12.787787 135 H 13.039370 11.112433 13.142148 136 H 12.867655 10.112920 11.656534 137 H 17.715988 11.595118 9.336570 138 H 17.454215 10.136014 8.326248 139 H 18.420358 10.016992 9.838606 140 H 14.065578 4.099154 11.075888 141 H 13.723071 5.750290 11.675731 142 H 15.399542 5.102443 11.732863 143 H 15.354599 4.861984 5.112497 144 H 15.901723 4.768375 3.401468 145 H 14.356453 3.989478 3.904036 146 H 17.961508 11.552511 3.872837 147 H 16.368901 11.242732 3.099463 148 H 17.704504 10.045558 2.941226 149 H 11.860598 7.998178 2.323046 150 H 10.639450 8.775720 1.269427 151 H 11.217203 7.120404 0.893382 152 H 9.420818 2.045039 4.535570 153 H 10.882267 1.004530 4.513981 154 H 10.408479 1.912190 3.038181 155 H 13.142692 2.749146 9.460128 156 H 12.238133 1.211680 9.282868 157 H 12.218409 2.076978 10.854335 158 H 9.397442 8.439525 12.735306 159 H 9.333353 6.676570 13.077279 160 H 8.587150 7.336879 11.581391 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.558E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.044401 Norm of Displacement of Cartesian Coordinates: 0.052244 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 136 -18979.0232140 -0.0000116 0.000240 0.011700 Step 136 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.115785E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.239700E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.117004E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627872Ha -20.4454620Ha 1.47E-02 59.2m 1 Ef -18978.620834Ha -20.4384235Ha 1.15E-02 59.2m 2 Ef -18978.628686Ha -20.4462759Ha 2.51E-03 59.3m 3 Ef -18978.627981Ha -20.4455710Ha 1.22E-03 59.3m 4 Ef -18978.627875Ha -20.4454651Ha 8.39E-04 59.3m 5 Ef -18978.627837Ha -20.4454272Ha 5.82E-04 59.3m 6 Ef -18978.627835Ha -20.4454247Ha 9.12E-05 59.3m 7 Ef -18978.627856Ha -20.4454456Ha 3.81E-05 59.4m 8 Ef -18978.627860Ha -20.4454496Ha 1.85E-05 59.4m 9 Ef -18978.627861Ha -20.4454510Ha 1.06E-05 59.4m 10 Ef -18978.627862Ha -20.4454523Ha 5.28E-06 59.4m 11 Ef -18978.627863Ha -20.4454532Ha 2.33E-06 59.4m 12 Ef -18978.627864Ha -20.4454537Ha 9.86E-07 59.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17079Ha -4.647eV Energy of Lowest Unoccupied Molecular Orbital: -0.11482Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.729910 18.612578 17.786650 0.000309 0.000005 0.000051 df S 13.186405 19.559793 21.502517 -0.000090 0.000037 -0.000025 df Au 16.922970 21.155310 8.956057 0.000106 0.000077 0.000052 df S 14.808956 22.457959 5.080118 -0.000159 0.000101 -0.000062 df Au 18.005894 24.252305 13.466459 -0.000060 0.000362 -0.000276 df Au 21.996224 26.875433 15.866141 -0.000182 -0.001984 0.000609 df Au 13.359925 25.556077 10.964327 -0.000028 -0.001552 -0.000320 df Au 14.638425 15.396737 13.332082 -0.000231 0.000152 -0.000245 df Au 10.278097 17.608141 15.528199 0.001132 0.000916 0.000123 df Au 15.893025 10.743583 10.890716 0.001492 0.001232 -0.000489 df Au 23.405654 22.428755 13.613854 -0.000367 -0.000065 0.000146 df Au 27.012896 20.148842 16.624208 0.001448 -0.000311 -0.000342 df Au 21.902448 26.258573 10.479154 0.000033 0.001302 -0.000019 df Au 27.611962 20.404398 11.334084 -0.001107 0.000655 -0.000253 df Au 13.603567 20.947658 13.340620 0.000262 0.000151 -0.000396 df S 7.202212 14.896246 17.525113 -0.000331 -0.000257 -0.000254 df S 31.590190 18.770937 9.733176 -0.000054 -0.000334 0.000216 df Au 24.089514 16.962219 13.587134 0.000316 0.000360 -0.000683 df Au 20.166575 21.591393 17.911855 -0.000127 -0.000210 0.000204 df S 22.164166 23.215398 21.712687 0.000059 0.000155 -0.000114 df Au 22.053792 19.552730 9.099487 0.000108 -0.000034 0.000108 df S 24.338593 20.757950 5.291927 -0.000083 0.000113 -0.000066 df Au 24.187438 12.080121 15.780960 -0.001470 0.001056 0.000837 df S 21.385016 29.012512 6.904524 0.000183 0.000012 -0.000230 df S 21.106735 30.811126 17.998113 0.000025 0.000513 -0.000944 df Au 19.724745 13.183579 13.412824 -0.000173 0.000026 -0.000649 df S 28.029231 10.844017 17.909885 0.000434 -0.000108 -0.000492 df Au 23.911161 12.734095 10.398648 0.001231 -0.000870 -0.000115 df S 26.647156 12.021914 6.839967 -0.000021 -0.000058 0.000039 df S 30.365613 19.236907 19.577584 0.000142 -0.000013 0.000001 df Au 15.857981 11.147426 16.240716 -0.001089 -0.001429 0.000108 df S 13.378480 8.761552 19.219308 -0.000070 -0.000269 -0.000465 df S 12.600238 8.201085 9.000328 -0.000240 0.000075 0.000466 df S 12.887162 29.792401 9.283048 -0.000121 0.000136 0.000239 df Au 20.541903 16.236489 17.871121 -0.000080 0.000340 0.000165 df S 20.861310 13.658587 21.663812 -0.000041 -0.000143 0.000111 df Au 18.087501 15.927607 8.948967 -0.000010 -0.000461 0.000414 df S 18.110442 13.480804 5.048618 -0.000133 0.000047 -0.000150 df Au 13.664710 25.273832 16.287124 -0.000220 0.001417 0.000222 df Au 11.056828 17.703086 10.194503 -0.001115 -0.000892 0.000067 df S 8.677337 15.841505 6.797234 -0.000012 0.000008 0.000158 df S 12.584746 28.633410 19.168047 -0.000289 0.000545 -0.000563 df Au 10.330387 11.858921 18.324088 0.000366 0.000577 0.000755 df Au 10.675194 12.049420 7.917369 0.000161 0.000039 -0.000432 df Au 16.855942 29.681662 18.554284 0.000304 -0.000728 0.001088 df Au 17.142610 29.365045 8.115182 -0.000019 -0.000129 0.000061 df Au 29.156734 15.062496 18.658684 -0.000642 -0.000007 0.000337 df Au 29.077040 15.408080 8.311594 -0.000097 0.000182 -0.000194 df Au 19.903124 9.961785 7.100815 0.000183 0.000148 0.000027 df S 21.741620 6.280866 8.806804 0.000026 -0.000056 -0.000061 df Au 20.935659 6.512934 13.164806 -0.000118 -0.000000 -0.000016 df Au 20.491839 9.847253 19.390094 0.000017 -0.000058 -0.000025 df S 20.260331 5.821302 17.491036 0.000212 -0.000006 0.000114 df Au 26.451796 24.094256 7.338850 0.000185 -0.000088 0.000041 df S 28.619390 27.589557 9.039718 -0.000090 0.000066 -0.000028 df Au 28.672440 26.828249 13.412226 -0.000010 0.000034 -0.000008 df Au 25.713148 24.831030 19.557526 0.000045 -0.000111 0.000015 df S 29.366469 26.693027 17.790922 -0.000057 -0.000000 0.000002 df Au 10.804058 22.640095 7.000411 0.000041 -0.000004 0.000046 df S 6.636173 22.859586 8.565390 0.000051 0.000076 -0.000043 df Au 7.146966 23.362539 12.941740 -0.000039 -0.000134 -0.000033 df Au 10.132125 21.839254 19.194941 0.000050 0.000020 0.000025 df S 6.828294 24.159892 17.292208 -0.000049 0.000092 -0.000053 df Au 18.928282 18.828930 13.430272 0.000158 -0.000702 0.001367 df C 5.473062 15.621751 8.130971 0.000075 0.000011 -0.000005 df C 13.583695 6.894345 5.932844 0.000022 -0.000067 0.000018 df C 6.426122 16.054705 20.711383 0.000085 -0.000070 -0.000139 df C 12.481184 5.972704 17.342829 -0.000029 -0.000004 0.000035 df C 3.899087 22.500524 18.139626 -0.000030 0.000041 0.000033 df C 5.367356 25.936658 7.581792 -0.000025 -0.000014 0.000022 df C 14.637860 19.555738 3.182682 -0.000024 -0.000089 -0.000110 df C 14.999017 22.012945 23.160484 -0.000073 0.000045 -0.000021 df C 10.773765 30.787818 17.125674 0.000051 -0.000039 0.000016 df C 22.336941 30.744217 21.251424 0.000071 -0.000093 0.000078 df C 22.896610 31.980436 7.906980 0.000128 0.000178 0.000064 df C 11.173680 29.786721 6.256152 -0.000280 0.000093 -0.000169 df C 21.951171 22.390095 3.373341 0.000065 0.000091 0.000045 df C 31.951403 27.237525 8.137650 -0.000027 -0.000026 0.000007 df C 29.212810 30.051550 18.659887 0.000017 0.000078 -0.000014 df C 23.345778 20.382068 23.336228 -0.000049 -0.000027 0.000106 df C 33.200988 19.858119 17.661267 0.000104 -0.000012 -0.000002 df C 27.320067 9.673109 21.107700 0.000024 -0.000065 -0.000042 df C 28.406957 9.145961 7.685805 0.000027 -0.000030 0.000019 df C 32.561883 20.376803 6.804162 0.000054 -0.000016 -0.000076 df C 20.748099 14.785296 3.211530 -0.000002 0.000041 -0.000066 df C 19.714129 3.644612 7.813256 -0.000066 -0.000012 0.000001 df C 23.147123 4.152747 18.450468 -0.000199 0.000102 -0.000118 df C 17.787231 14.052935 23.224451 0.000075 -0.000004 -0.000053 df H 4.394174 14.271677 6.984607 -0.000014 -0.000008 0.000005 df H 4.631234 17.512101 7.995447 -0.000010 -0.000007 -0.000020 df H 5.515929 15.010792 10.108307 -0.000005 0.000003 0.000006 df H 11.883795 6.601494 4.782248 0.000000 0.000025 -0.000012 df H 14.498804 5.069646 6.283713 -0.000020 0.000005 0.000008 df H 14.899624 8.161759 4.959777 0.000000 0.000006 -0.000002 df H 8.119474 16.649431 21.739506 -0.000009 0.000031 0.000005 df H 5.480641 14.512316 21.725627 0.000028 0.000003 0.000038 df H 5.130087 17.658916 20.513760 -0.000038 0.000003 0.000019 df H 14.107749 4.687146 17.359689 -0.000005 -0.000002 0.000011 df H 12.013852 6.489380 15.393216 0.000013 0.000001 0.000000 df H 10.848730 5.077592 18.257455 0.000002 0.000011 -0.000004 df H 3.686640 22.597566 20.200186 0.000007 -0.000025 -0.000009 df H 3.944748 20.531075 17.506130 0.000003 -0.000028 0.000005 df H 2.325443 23.495359 17.225636 0.000005 -0.000038 -0.000033 df H 3.384832 26.011985 8.184675 0.000014 0.000004 0.000021 df H 5.484563 26.056917 5.515869 0.000006 0.000016 -0.000006 df H 6.428817 27.479663 8.454965 0.000004 -0.000005 -0.000007 df H 14.044453 17.933452 4.321215 0.000005 0.000002 0.000017 df H 16.530315 19.209173 2.412226 -0.000001 -0.000000 0.000009 df H 13.299578 19.871571 1.630958 0.000006 0.000028 0.000020 df H 15.640076 23.488490 21.859766 0.000021 -0.000027 -0.000003 df H 16.647032 21.101481 24.029120 0.000013 -0.000011 0.000014 df H 13.783343 22.831885 24.626915 0.000014 -0.000036 0.000019 df H 10.682617 32.633119 18.068307 -0.000024 -0.000006 0.000015 df H 8.871011 29.985596 16.935623 -0.000008 -0.000004 -0.000006 df H 11.642368 30.982432 15.256289 0.000005 0.000007 0.000001 df H 21.436924 32.296803 22.290956 0.000010 0.000011 -0.000008 df H 24.384689 31.047171 21.174769 -0.000027 0.000048 -0.000011 df H 21.936238 28.939754 22.179451 -0.000021 0.000013 -0.000006 df H 22.373388 32.470198 9.848648 -0.000001 -0.000022 -0.000013 df H 22.289894 33.474509 6.604125 -0.000001 -0.000020 -0.000008 df H 24.945799 31.695075 7.778084 -0.000047 -0.000041 -0.000026 df H 9.165470 30.069976 6.677864 0.000050 -0.000005 0.000057 df H 11.441654 27.996476 5.250810 0.000038 -0.000018 0.000014 df H 11.868970 31.368284 5.110239 0.000065 -0.000053 0.000001 df H 20.718587 20.939242 2.553740 -0.000016 -0.000020 0.000012 df H 22.920783 23.419533 1.857620 -0.000016 -0.000034 -0.000015 df H 20.818948 23.696924 4.508402 -0.000021 -0.000052 -0.000009 df H 32.055659 27.144759 6.069676 -0.000007 0.000025 -0.000011 df H 32.764754 25.532238 8.975170 -0.000018 0.000017 -0.000006 df H 32.964066 28.911583 8.823797 0.000003 0.000026 -0.000003 df H 27.460724 30.917749 17.978608 -0.000037 0.000001 0.000023 df H 30.847459 30.996760 17.802308 -0.000043 0.000015 -0.000038 df H 29.334134 30.180674 20.726051 -0.000009 0.000016 -0.000001 df H 21.711418 19.409842 24.161513 0.000010 0.000002 -0.000021 df H 24.640393 20.995046 24.834231 0.000045 0.000007 -0.000043 df H 24.316880 19.108347 22.026132 0.000016 0.000004 -0.000006 df H 33.478529 21.913255 17.635326 -0.000022 -0.000002 -0.000010 df H 32.983163 19.155311 15.727068 -0.000008 0.000001 -0.000005 df H 34.812342 18.932022 18.583427 -0.000022 -0.000002 0.000009 df H 26.573643 7.749236 20.933890 0.000006 0.000005 0.000003 df H 25.933103 10.870667 22.068312 -0.000004 -0.000004 0.000006 df H 29.098913 9.641485 22.173431 -0.000013 0.000057 0.000027 df H 29.016846 9.189870 9.662697 0.000011 0.000002 -0.000001 df H 30.052386 9.014168 6.429979 0.000005 -0.000000 0.000003 df H 27.132616 7.540564 7.377578 -0.000000 -0.000001 0.000007 df H 33.944885 21.831470 7.320621 -0.000020 0.000008 0.000008 df H 30.935546 21.246226 5.858800 -0.000001 0.000011 0.000008 df H 33.459556 18.983710 5.559563 -0.000012 -0.000002 0.000011 df H 22.415344 15.110538 4.390419 0.000015 -0.000017 0.000018 df H 20.107972 16.581374 2.400032 0.000002 0.000002 0.000013 df H 21.199665 13.453205 1.688158 -0.000009 -0.000000 0.000011 df H 17.803362 3.861000 8.571837 0.000009 0.000000 0.000008 df H 20.564722 1.894364 8.530238 -0.000001 -0.000001 0.000010 df H 19.669223 3.609178 5.741428 0.000010 -0.000023 -0.000006 df H 24.838919 5.197326 17.878801 0.000011 -0.000000 0.000046 df H 23.131691 2.290568 17.539264 0.000007 -0.000014 0.000014 df H 23.092848 3.922490 20.510893 0.000003 -0.000015 0.000006 df H 17.752171 15.947659 24.064039 -0.000000 -0.000004 0.000008 df H 17.631084 12.616265 24.710868 0.000001 0.000007 0.000011 df H 16.223095 13.863317 21.882550 -0.000007 -0.000002 0.000002 df binding energy -20.8408140Ha -567.10764eV -13078.069kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8965472Ha Electrostatic = 0.8025820Ha Exchange-correlation = 7.3425892Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3953603Ha ===================== Total DFT-D energy = -18979.0232241Ha Total Energy Binding E Time Iter Ef -18979.023224Ha -20.8408140Ha 59.6m 14 Df binding energy extrapolated to T=0K -20.8408140 Ha -567.10764 eV Evaluating last optimization step: Predicted energy change = -0.558E-05 Ha Actual energy change = -0.100E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.323910 9.849352 9.412290 2 S 6.977945 10.350596 11.378642 3 Au 8.955250 11.194908 4.739341 4 S 7.836562 11.884240 2.688283 5 Au 9.528309 12.833767 7.126143 6 Au 11.639901 14.221866 8.396000 7 Au 7.069768 13.523693 5.802072 8 Au 7.746321 8.147602 7.055034 9 Au 5.438934 9.317827 8.217169 10 Au 8.410226 5.685259 5.763119 11 Au 12.385739 11.868786 7.204142 12 Au 14.294609 10.662308 8.797152 13 Au 11.590277 13.895438 5.545329 14 Au 14.611621 10.797542 5.997739 15 Au 7.198698 11.085023 7.059552 16 S 3.811247 7.882754 9.273890 17 S 16.716809 9.933152 5.150575 18 Au 12.747622 8.976020 7.190002 19 Au 10.671692 11.425673 9.478545 20 S 11.728772 12.285060 11.489859 21 Au 11.670364 10.346859 4.815241 22 S 12.879429 10.984634 2.800367 23 Au 12.799441 6.392525 8.350924 24 S 11.316463 15.352760 3.653717 25 S 11.169203 16.304546 9.524191 26 Au 10.437886 6.976450 7.097761 27 S 14.832430 5.738407 9.477503 28 Au 12.653242 6.738593 5.502728 29 S 14.101068 6.361723 3.619555 30 S 16.068790 10.179733 10.360011 31 Au 8.391682 5.898964 8.594217 32 S 7.079586 4.636413 10.170420 33 S 6.667759 4.339828 4.762769 34 S 6.819592 15.765460 4.912378 35 Au 10.870307 8.591980 9.456990 36 S 11.039330 7.227813 11.463996 37 Au 9.571493 8.428526 4.735590 38 S 9.583633 7.133734 2.671614 39 Au 7.231053 13.374336 8.618775 40 Au 5.851021 9.368070 5.394698 41 S 4.591849 8.382963 3.596941 42 S 6.659561 15.152148 10.143294 43 Au 5.466606 6.275471 9.696690 44 Au 5.649069 6.376279 4.189691 45 Au 8.919780 15.706859 9.818504 46 Au 9.071479 15.539313 4.294369 47 Au 15.429079 7.970729 9.873750 48 Au 15.386907 8.153605 4.398306 49 Au 10.532280 5.271550 3.757589 50 S 11.505170 3.323691 4.660360 51 Au 11.078674 3.446496 6.966515 52 Au 10.843814 5.210942 10.260796 53 S 10.721305 3.080500 9.255858 54 Au 13.997687 12.750131 3.883552 55 S 15.144729 14.599765 4.783613 56 Au 15.172802 14.196898 7.097444 57 Au 13.606812 13.140015 10.349397 58 S 15.540066 14.125342 9.414550 59 Au 5.717261 11.980623 3.704458 60 S 3.511711 12.096772 4.532609 61 Au 3.782011 12.362923 6.848474 62 Au 5.361690 11.556835 10.157526 63 S 3.613378 12.784864 9.150642 64 Au 10.016415 9.963840 7.106994 65 C 2.896220 8.266674 4.302725 66 C 7.188182 3.648330 3.139526 67 C 3.400557 8.495784 10.959992 68 C 6.604758 3.160619 9.177430 69 C 2.063308 11.906764 9.599076 70 C 2.840282 13.725088 4.012112 71 C 7.746022 10.348451 1.684203 72 C 7.937138 11.648749 12.256000 73 C 5.701231 16.292212 9.062516 74 C 11.820200 16.269139 11.245769 75 C 12.116364 16.923318 4.184194 76 C 5.912857 15.762454 3.310613 77 C 11.616060 11.848328 1.785095 78 C 16.907954 14.413478 4.306259 79 C 15.458753 15.902595 9.874387 80 C 12.354054 10.785726 12.349000 81 C 17.569206 10.508464 9.345940 82 C 14.457157 5.118789 11.169714 83 C 15.032314 4.839834 4.067153 84 C 17.231006 10.782940 3.600608 85 C 10.979421 7.824042 1.699468 86 C 10.432268 1.928646 4.134597 87 C 12.248930 2.197539 9.763567 88 C 9.412597 7.436493 12.289850 89 H 2.325297 7.552246 3.696095 90 H 2.450744 9.267005 4.231008 91 H 2.918904 7.943369 5.349086 92 H 6.288634 3.493360 2.530657 93 H 7.672437 2.682741 3.325198 94 H 7.884542 4.319017 2.624601 95 H 4.296641 8.810499 11.504051 96 H 2.900230 7.679587 11.496707 97 H 2.714725 9.344696 10.855414 98 H 7.465499 2.480331 9.186352 99 H 6.357457 3.434032 8.145739 100 H 5.740901 2.686946 9.661429 101 H 1.950886 11.958117 10.689478 102 H 2.087471 10.864577 9.263845 103 H 1.230571 12.433209 9.115414 104 H 1.791176 13.764950 4.331143 105 H 2.902306 13.788727 2.918872 106 H 3.401983 14.541612 4.474175 107 H 7.432004 9.489974 2.286688 108 H 8.747466 10.165057 1.276495 109 H 7.037834 10.515582 0.863066 110 H 8.276372 12.429573 11.567690 111 H 8.809230 11.166423 12.715663 112 H 7.293831 12.082113 13.032002 113 H 5.652998 17.268703 9.561336 114 H 4.694337 15.867694 8.961946 115 H 6.160876 16.395197 8.073281 116 H 11.343932 17.090732 11.795866 117 H 12.903822 16.429455 11.205205 118 H 11.608157 15.314258 11.736860 119 H 11.839487 17.182489 5.211680 120 H 11.795304 17.713947 3.494753 121 H 13.200748 16.772312 4.115985 122 H 4.850158 15.912346 3.533774 123 H 6.054662 14.815097 2.778609 124 H 6.280789 16.599381 2.704222 125 H 10.963804 11.080570 1.351381 126 H 12.129156 12.393083 0.983010 127 H 11.016913 12.539872 2.385744 128 H 16.963124 14.364388 3.211934 129 H 17.338361 13.511079 4.749455 130 H 17.443832 15.299351 4.669352 131 H 14.531589 16.360968 9.513870 132 H 16.323772 16.402779 9.420576 133 H 15.522955 15.970925 10.967754 134 H 11.489188 10.271246 12.785722 135 H 13.039134 11.110100 13.141709 136 H 12.867938 10.111702 11.655727 137 H 17.716075 11.595995 9.332213 138 H 17.453938 10.136554 8.322406 139 H 18.421898 10.018395 9.833926 140 H 14.062166 4.100719 11.077737 141 H 13.723207 5.752509 11.678048 142 H 15.398481 5.102054 11.733674 143 H 15.355053 4.863070 5.113279 144 H 15.903038 4.770092 3.402599 145 H 14.357962 3.990295 3.904046 146 H 17.962859 11.552716 3.873906 147 H 16.370386 11.243018 3.100344 148 H 17.706035 10.045746 2.941994 149 H 11.861689 7.996152 2.323310 150 H 10.640680 8.774485 1.270042 151 H 11.218380 7.119130 0.893335 152 H 9.421134 2.043153 4.536021 153 H 10.882382 1.002454 4.514008 154 H 10.408505 1.909895 3.038233 155 H 13.144190 2.750307 9.461054 156 H 12.240764 1.212116 9.281379 157 H 12.220209 2.075692 10.853897 158 H 9.394044 8.439138 12.734141 159 H 9.329968 6.676240 13.076428 160 H 8.584892 7.336151 11.579747 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.538E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.045253 Norm of Displacement of Cartesian Coordinates: 0.058133 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 137 -18979.0232241 -0.0000100 0.000202 0.012888 Step 137 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.100059E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.202044E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.128885E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627874Ha -20.4454642Ha 1.47E-02 59.6m 1 Ef -18978.620844Ha -20.4384343Ha 1.15E-02 59.7m 2 Ef -18978.628695Ha -20.4462854Ha 2.51E-03 59.7m 3 Ef -18978.627991Ha -20.4455806Ha 1.22E-03 59.7m 4 Ef -18978.627884Ha -20.4454743Ha 8.39E-04 59.7m 5 Ef -18978.627847Ha -20.4454365Ha 5.82E-04 59.7m 6 Ef -18978.627844Ha -20.4454340Ha 9.12E-05 59.8m 7 Ef -18978.627865Ha -20.4454549Ha 3.81E-05 59.8m 8 Ef -18978.627869Ha -20.4454589Ha 1.85E-05 59.8m 9 Ef -18978.627870Ha -20.4454603Ha 1.06E-05 59.8m 10 Ef -18978.627872Ha -20.4454616Ha 5.18E-06 59.8m 11 Ef -18978.627873Ha -20.4454625Ha 2.31E-06 59.8m 12 Ef -18978.627873Ha -20.4454631Ha 9.78E-07 59.9m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17081Ha -4.648eV Energy of Lowest Unoccupied Molecular Orbital: -0.11481Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.727601 18.614436 17.784862 0.000276 0.000003 0.000009 df S 13.182853 19.559963 21.501244 -0.000152 0.000064 -0.000002 df Au 16.922902 21.154790 8.955088 0.000112 0.000069 0.000094 df S 14.808174 22.456459 5.078769 -0.000136 0.000080 -0.000118 df Au 18.005780 24.252624 13.464453 -0.000101 0.000385 -0.000309 df Au 21.996266 26.874794 15.864818 -0.000184 -0.001999 0.000565 df Au 13.361225 25.556832 10.962787 -0.000008 -0.001577 -0.000320 df Au 14.637138 15.397746 13.331112 -0.000238 0.000168 -0.000204 df Au 10.277656 17.610246 15.527551 0.001163 0.000927 0.000079 df Au 15.890256 10.744068 10.889831 0.001451 0.001197 -0.000481 df Au 23.405158 22.427734 13.612144 -0.000337 -0.000125 0.000156 df Au 27.011566 20.148064 16.624532 0.001421 -0.000317 -0.000275 df Au 21.901421 26.260242 10.478132 -0.000033 0.001354 -0.000067 df Au 27.611772 20.403211 11.333087 -0.001108 0.000671 -0.000290 df Au 13.603128 20.948413 13.338063 0.000258 0.000153 -0.000419 df S 7.203335 14.897122 17.525417 -0.000382 -0.000175 -0.000282 df S 31.592589 18.771476 9.735169 -0.000029 -0.000368 0.000232 df Au 24.088979 16.961562 13.586923 0.000336 0.000311 -0.000674 df Au 20.166024 21.591760 17.911007 -0.000114 -0.000156 0.000228 df S 22.164451 23.214059 21.712295 0.000094 0.000146 -0.000100 df Au 22.053237 19.552118 9.098249 0.000076 -0.000038 0.000128 df S 24.338828 20.756683 5.290510 -0.000080 0.000080 -0.000099 df Au 24.185113 12.080858 15.781284 -0.001472 0.001084 0.000816 df S 21.387869 29.017966 6.905905 0.000180 0.000092 -0.000170 df S 21.106139 30.810380 17.998149 -0.000055 0.000542 -0.000882 df Au 19.723337 13.183883 13.411577 -0.000151 0.000058 -0.000602 df S 28.026030 10.845575 17.912179 0.000411 -0.000087 -0.000491 df Au 23.909707 12.734227 10.397753 0.001229 -0.000853 -0.000144 df S 26.648623 12.023704 6.841193 0.000026 -0.000059 0.000057 df S 30.369192 19.237819 19.573369 0.000163 -0.000048 -0.000025 df Au 15.856571 11.148891 16.239378 -0.001125 -0.001402 0.000088 df S 13.380446 8.761465 19.219084 -0.000040 -0.000214 -0.000465 df S 12.597877 8.203187 8.997593 -0.000231 0.000077 0.000471 df S 12.889607 29.793041 9.281091 -0.000200 0.000134 0.000070 df Au 20.538260 16.235130 17.869841 -0.000080 0.000274 0.000136 df S 20.857046 13.658345 21.663819 0.000013 -0.000147 0.000121 df Au 18.088045 15.926368 8.946987 0.000020 -0.000496 0.000356 df S 18.112332 13.477754 5.048577 -0.000181 0.000063 -0.000125 df Au 13.665944 25.272055 16.287049 -0.000168 0.001387 0.000247 df Au 11.054988 17.704089 10.194308 -0.001092 -0.000857 0.000132 df S 8.670763 15.843052 6.799554 0.000013 -0.000003 0.000126 df S 12.585179 28.632349 19.167065 -0.000250 0.000548 -0.000546 df Au 10.331362 11.858138 18.325182 0.000448 0.000490 0.000790 df Au 10.670360 12.051367 7.916995 0.000119 0.000090 -0.000427 df Au 16.855961 29.680464 18.553441 0.000302 -0.000722 0.001060 df Au 17.145591 29.368697 8.115490 0.000024 -0.000084 0.000066 df Au 29.157641 15.063354 18.658769 -0.000657 -0.000000 0.000365 df Au 29.078577 15.409119 8.313293 -0.000126 0.000146 -0.000198 df Au 19.903538 9.958342 7.102403 0.000181 0.000129 0.000033 df S 21.741588 6.276738 8.807803 0.000023 -0.000105 -0.000092 df Au 20.936742 6.508363 13.166297 -0.000095 -0.000016 0.000014 df Au 20.491044 9.846046 19.390810 0.000030 -0.000035 -0.000011 df S 20.262480 5.818899 17.493067 0.000129 -0.000002 0.000111 df Au 26.451955 24.092988 7.337884 0.000162 -0.000095 0.000024 df S 28.619965 27.588492 9.038892 -0.000046 0.000107 -0.000044 df Au 28.672354 26.827213 13.411772 -0.000020 0.000027 -0.000006 df Au 25.713168 24.830666 19.557299 0.000039 -0.000064 0.000005 df S 29.367095 26.691421 17.790607 -0.000036 0.000009 0.000038 df Au 10.803312 22.640228 7.000079 0.000001 0.000026 0.000035 df S 6.635975 22.860804 8.567053 0.000028 0.000115 -0.000034 df Au 7.144555 23.364361 12.943687 -0.000032 -0.000160 0.000000 df Au 10.128583 21.840147 19.195006 0.000012 -0.000004 0.000021 df S 6.825544 24.162430 17.293941 -0.000052 0.000091 -0.000030 df Au 18.927235 18.828769 13.428641 0.000126 -0.000713 0.001319 df C 5.468932 15.622554 8.139208 0.000067 -0.000034 0.000017 df C 13.582560 6.898564 5.929495 0.000059 -0.000123 0.000027 df C 6.424824 16.054670 20.711539 -0.000013 -0.000063 -0.000165 df C 12.484816 5.971444 17.342972 -0.000009 -0.000050 -0.000002 df C 3.896820 22.503206 18.142773 -0.000005 0.000061 0.000029 df C 5.367620 25.936891 7.580649 -0.000055 -0.000044 0.000007 df C 14.639301 19.552328 3.184562 -0.000006 -0.000022 -0.000093 df C 14.995783 22.012236 23.160178 -0.000057 0.000085 -0.000070 df C 10.775636 30.786769 17.123356 0.000085 -0.000050 0.000011 df C 22.336306 30.743051 21.251344 0.000081 -0.000172 0.000054 df C 22.896465 31.984778 7.913189 0.000014 0.000053 -0.000027 df C 11.179254 29.787237 6.253952 -0.000139 0.000045 0.000050 df C 21.952646 22.389866 3.371244 0.000170 0.000207 0.000082 df C 31.952199 27.236615 8.137693 -0.000017 -0.000039 0.000033 df C 29.214587 30.049644 18.660329 0.000031 0.000062 -0.000014 df C 23.344314 20.379499 23.335124 -0.000161 -0.000061 0.000203 df C 33.201714 19.860045 17.652933 0.000154 -0.000005 -0.000042 df C 27.317368 9.675200 21.110398 0.000014 -0.000146 -0.000047 df C 28.408004 9.147872 7.687192 0.000005 -0.000000 0.000030 df C 32.564791 20.377919 6.806416 0.000068 -0.000017 -0.000087 df C 20.751110 14.782181 3.212519 0.000056 0.000113 -0.000059 df C 19.713898 3.641122 7.813211 -0.000068 -0.000006 -0.000027 df C 23.151712 4.152322 18.450848 -0.000121 -0.000021 -0.000124 df C 17.781444 14.052084 23.222435 0.000004 0.000010 -0.000017 df H 4.387196 14.274806 6.992885 -0.000007 0.000010 0.000003 df H 4.627440 17.513411 8.008335 -0.000019 0.000002 -0.000022 df H 5.515405 15.008788 10.115547 -0.000001 0.000011 -0.000005 df H 11.882570 6.603113 4.779683 0.000008 0.000040 -0.000016 df H 14.501317 5.075632 6.279411 -0.000039 0.000008 0.000005 df H 14.894949 8.169147 4.955831 -0.000016 0.000023 -0.000011 df H 8.117672 16.648521 21.741225 0.000015 0.000039 0.000028 df H 5.478686 14.511830 21.724560 0.000043 -0.000013 0.000055 df H 5.129573 17.659482 20.513979 -0.000015 0.000015 0.000038 df H 14.113193 4.688135 17.358189 0.000002 0.000001 0.000019 df H 12.014432 6.487759 15.393972 -0.000002 0.000004 -0.000006 df H 10.854559 5.074142 18.259505 -0.000008 0.000008 0.000002 df H 3.687331 22.598179 20.203703 0.000032 -0.000035 -0.000018 df H 3.941080 20.534328 17.507313 -0.000004 -0.000031 -0.000005 df H 2.322171 23.499405 17.231983 -0.000006 -0.000037 -0.000018 df H 3.385593 26.014323 8.184866 0.000013 0.000007 0.000023 df H 5.483660 26.054085 5.514551 0.000026 0.000010 0.000016 df H 6.430857 27.480553 8.450538 0.000016 -0.000015 -0.000023 df H 14.046432 17.930741 4.324412 0.000022 -0.000014 0.000005 df H 16.532566 19.205663 2.416229 0.000001 -0.000011 0.000037 df H 13.301705 19.864921 1.631562 -0.000009 0.000004 0.000019 df H 15.636909 23.488193 21.860120 0.000014 -0.000054 0.000006 df H 16.643599 21.100141 24.028518 -0.000002 -0.000010 0.000031 df H 13.780391 22.830196 24.627396 0.000020 -0.000058 0.000035 df H 10.683732 32.632010 18.066123 -0.000035 0.000001 0.000024 df H 8.872893 29.984856 16.931864 -0.000011 0.000008 -0.000012 df H 11.645362 30.981544 15.254490 -0.000002 0.000010 -0.000011 df H 21.436553 32.296130 22.290472 0.000016 0.000026 -0.000014 df H 24.384075 31.046225 21.175066 -0.000021 0.000084 -0.000001 df H 21.934872 28.939007 22.179778 -0.000037 0.000032 -0.000000 df H 22.371200 32.472502 9.854889 0.000010 -0.000007 0.000000 df H 22.290527 33.480327 6.611664 0.000001 -0.000016 0.000006 df H 24.946174 31.701373 7.786678 -0.000027 -0.000028 0.000001 df H 9.170591 30.070739 6.673683 0.000046 0.000025 0.000058 df H 11.447725 27.997673 5.247487 0.000040 0.000004 -0.000027 df H 11.874875 31.368872 5.108234 0.000059 -0.000064 -0.000021 df H 20.719808 20.939525 2.550651 -0.000061 -0.000023 -0.000011 df H 22.923100 23.418489 1.855549 -0.000013 -0.000087 -0.000044 df H 20.819230 23.695996 4.505958 -0.000074 -0.000098 -0.000002 df H 32.056931 27.140094 6.069881 -0.000001 0.000020 -0.000014 df H 32.766841 25.533538 8.978364 -0.000016 0.000016 -0.000013 df H 32.963263 28.913006 8.820502 -0.000016 0.000035 -0.000018 df H 27.461912 30.915943 17.980783 -0.000033 -0.000009 0.000036 df H 30.848504 30.995279 17.801740 -0.000041 0.000026 -0.000048 df H 29.337190 30.178052 20.726442 -0.000020 0.000004 -0.000008 df H 21.708954 19.406916 24.157494 0.000019 0.000020 -0.000076 df H 24.638322 20.991495 24.834121 0.000100 0.000014 -0.000071 df H 24.316840 19.106706 22.025054 0.000044 -0.000006 -0.000005 df H 33.478049 21.915354 17.626756 -0.000021 0.000002 0.000002 df H 32.981210 19.157164 15.719113 -0.000027 0.000010 0.000010 df H 34.814825 18.934992 18.573031 -0.000025 0.000010 0.000019 df H 26.567009 7.752809 20.937092 -0.000007 0.000005 0.000005 df H 25.933869 10.875548 22.072608 0.000012 0.000021 0.000016 df H 29.097325 9.640425 22.174263 -0.000003 0.000074 0.000035 df H 29.016752 9.191039 9.664434 0.000016 0.000005 -0.000008 df H 30.054263 9.016869 6.432410 -0.000003 0.000003 0.000008 df H 27.134305 7.542333 7.377251 0.000008 0.000006 -0.000006 df H 33.947432 21.832831 7.323377 -0.000011 0.000029 0.000006 df H 30.938439 21.247341 5.860935 -0.000015 0.000025 0.000000 df H 33.462922 18.985136 5.561774 -0.000007 -0.000005 0.000008 df H 22.417979 15.106347 4.391949 -0.000017 -0.000042 -0.000013 df H 20.111542 16.578626 2.401550 -0.000001 -0.000010 0.000026 df H 21.202904 13.450252 1.689027 0.000007 -0.000011 0.000012 df H 17.803119 3.857342 8.571870 0.000016 -0.000002 0.000025 df H 20.564336 1.890604 8.529666 -0.000000 0.000007 0.000005 df H 19.669455 3.606308 5.741397 0.000024 -0.000028 0.000002 df H 24.842006 5.199878 17.880096 0.000017 0.000033 0.000074 df H 23.137663 2.291203 17.537665 -0.000016 0.000011 0.000003 df H 23.098130 3.920532 20.511089 0.000018 0.000013 -0.000002 df H 17.745429 15.947017 24.061449 0.000001 -0.000009 -0.000001 df H 17.624731 12.615632 24.708980 0.000004 0.000006 0.000011 df H 16.218565 13.861787 21.879253 0.000010 -0.000001 -0.000000 df binding energy -20.8408240Ha -567.10792eV -13078.076kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.8982637Ha Electrostatic = 0.8045527Ha Exchange-correlation = 7.3423256Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3953609Ha ===================== Total DFT-D energy = -18979.0232341Ha Total Energy Binding E Time Iter Ef -18979.023234Ha -20.8408240Ha 60.0m 14 Df binding energy extrapolated to T=0K -20.8408240 Ha -567.10792 eV Evaluating last optimization step: Predicted energy change = -0.538E-05 Ha Actual energy change = -0.100E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.322688 9.850335 9.411344 2 S 6.976065 10.350687 11.377969 3 Au 8.955214 11.194633 4.738829 4 S 7.836148 11.883446 2.687569 5 Au 9.528248 12.833936 7.125082 6 Au 11.639923 14.221529 8.395300 7 Au 7.070456 13.524093 5.801257 8 Au 7.745640 8.148136 7.054520 9 Au 5.438701 9.318941 8.216826 10 Au 8.408761 5.685516 5.762650 11 Au 12.385476 11.868246 7.203237 12 Au 14.293905 10.661896 8.797324 13 Au 11.589733 13.896322 5.544789 14 Au 14.611521 10.796914 5.997211 15 Au 7.198465 11.085423 7.058199 16 S 3.811841 7.883217 9.274051 17 S 16.718078 9.933437 5.151630 18 Au 12.747338 8.975672 7.189890 19 Au 10.671400 11.425867 9.478097 20 S 11.728922 12.284351 11.489652 21 Au 11.670071 10.346535 4.814586 22 S 12.879553 10.983964 2.799617 23 Au 12.798210 6.392915 8.351096 24 S 11.317973 15.355646 3.654447 25 S 11.168888 16.304151 9.524210 26 Au 10.437141 6.976610 7.097101 27 S 14.830736 5.739231 9.478717 28 Au 12.652472 6.738663 5.502254 29 S 14.101844 6.362670 3.620203 30 S 16.070684 10.180215 10.357781 31 Au 8.390936 5.899739 8.593509 32 S 7.080627 4.636368 10.170301 33 S 6.666510 4.340940 4.761321 34 S 6.820886 15.765798 4.911342 35 Au 10.868379 8.591261 9.456313 36 S 11.037073 7.227685 11.463999 37 Au 9.571781 8.427871 4.734541 38 S 9.584633 7.132120 2.671592 39 Au 7.231706 13.373395 8.618735 40 Au 5.850048 9.368600 5.394596 41 S 4.588370 8.383782 3.598169 42 S 6.659790 15.151586 10.142774 43 Au 5.467121 6.275057 9.697269 44 Au 5.646512 6.377309 4.189493 45 Au 8.919790 15.706225 9.818058 46 Au 9.073056 15.541245 4.294532 47 Au 15.429559 7.971184 9.873795 48 Au 15.387720 8.154155 4.399205 49 Au 10.532499 5.269728 3.758430 50 S 11.505153 3.321507 4.660889 51 Au 11.079247 3.444078 6.967304 52 Au 10.843394 5.210303 10.261175 53 S 10.722443 3.079229 9.256932 54 Au 13.997772 12.749460 3.883041 55 S 15.145033 14.599201 4.783176 56 Au 15.172757 14.196350 7.097204 57 Au 13.606823 13.139823 10.349277 58 S 15.540397 14.124491 9.414384 59 Au 5.716866 11.980693 3.704282 60 S 3.511607 12.097416 4.533489 61 Au 3.780736 12.363887 6.849504 62 Au 5.359815 11.557308 10.157560 63 S 3.611923 12.786207 9.151559 64 Au 10.015862 9.963755 7.106131 65 C 2.894034 8.267100 4.307083 66 C 7.187581 3.650563 3.137754 67 C 3.399870 8.495766 10.960074 68 C 6.606680 3.159952 9.177506 69 C 2.062108 11.908184 9.600742 70 C 2.840422 13.725212 4.011507 71 C 7.746784 10.346646 1.685198 72 C 7.935426 11.648374 12.255839 73 C 5.702221 16.291656 9.061290 74 C 11.819864 16.268522 11.245727 75 C 12.116287 16.925616 4.187479 76 C 5.915806 15.762727 3.309449 77 C 11.616840 11.848207 1.783986 78 C 16.908376 14.412996 4.306281 79 C 15.459694 15.901587 9.874621 80 C 12.353279 10.784366 12.348416 81 C 17.569590 10.509483 9.341530 82 C 14.455728 5.119895 11.171142 83 C 15.032868 4.840846 4.067887 84 C 17.232545 10.783530 3.601800 85 C 10.981015 7.822393 1.699992 86 C 10.432146 1.926799 4.134573 87 C 12.251358 2.197314 9.763768 88 C 9.409535 7.436043 12.288783 89 H 2.321604 7.553902 3.700475 90 H 2.448736 9.267698 4.237829 91 H 2.918627 7.942309 5.352917 92 H 6.287986 3.494217 2.529299 93 H 7.673766 2.685909 3.322921 94 H 7.882068 4.322926 2.622513 95 H 4.295687 8.810018 11.504961 96 H 2.899196 7.679330 11.496142 97 H 2.714453 9.344995 10.855530 98 H 7.468380 2.480854 9.185558 99 H 6.357764 3.433174 8.146139 100 H 5.743985 2.685120 9.662514 101 H 1.951252 11.958442 10.691339 102 H 2.085530 10.866299 9.264471 103 H 1.228840 12.435350 9.118773 104 H 1.791578 13.766187 4.331244 105 H 2.901828 13.787228 2.918175 106 H 3.403063 14.542082 4.471832 107 H 7.433052 9.488540 2.288380 108 H 8.748657 10.163199 1.278613 109 H 7.038959 10.512063 0.863385 110 H 8.274696 12.429417 11.567877 111 H 8.807413 11.165714 12.715344 112 H 7.292269 12.081220 13.032257 113 H 5.653588 17.268116 9.560180 114 H 4.695333 15.867303 8.959957 115 H 6.162460 16.394727 8.072328 116 H 11.343735 17.090376 11.795610 117 H 12.903497 16.428955 11.205363 118 H 11.607435 15.313863 11.737033 119 H 11.838329 17.183708 5.214982 120 H 11.795639 17.717026 3.498742 121 H 13.200947 16.775644 4.120533 122 H 4.852868 15.912750 3.531561 123 H 6.057875 14.815730 2.776850 124 H 6.283913 16.599692 2.703161 125 H 10.964450 11.080719 1.349747 126 H 12.130382 12.392531 0.981914 127 H 11.017062 12.539381 2.384450 128 H 16.963797 14.361919 3.212043 129 H 17.339466 13.511766 4.751145 130 H 17.443408 15.300104 4.667609 131 H 14.532218 16.360012 9.515020 132 H 16.324326 16.401996 9.420275 133 H 15.524572 15.969537 10.967961 134 H 11.487884 10.269698 12.783595 135 H 13.038038 11.108221 13.141651 136 H 12.867918 10.110833 11.655157 137 H 17.715820 11.597106 9.327678 138 H 17.452905 10.137535 8.318196 139 H 18.423212 10.019966 9.828425 140 H 14.058656 4.102610 11.079432 141 H 13.723612 5.755092 11.680321 142 H 15.397641 5.101493 11.734114 143 H 15.355004 4.863688 5.114198 144 H 15.904031 4.771522 3.403885 145 H 14.358856 3.991231 3.903873 146 H 17.964207 11.553437 3.875364 147 H 16.371917 11.243609 3.101473 148 H 17.707816 10.046501 2.943164 149 H 11.863084 7.993934 2.324119 150 H 10.642570 8.773031 1.270846 151 H 11.220094 7.117567 0.893795 152 H 9.421005 2.041218 4.536039 153 H 10.882178 1.000465 4.513705 154 H 10.408627 1.908376 3.038216 155 H 13.145823 2.751657 9.461739 156 H 12.243924 1.212452 9.280532 157 H 12.223004 2.074656 10.854001 158 H 9.390477 8.438798 12.732770 159 H 9.326606 6.675905 13.075429 160 H 8.582495 7.335342 11.578002 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.568E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.050126 Norm of Displacement of Cartesian Coordinates: 0.068636 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 138 -18979.0232341 -0.0000100 0.000172 0.015062 Step 138 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.100043E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.172167E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.150622E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627865Ha -20.4454545Ha 1.47E-02 60.0m 1 Ef -18978.620853Ha -20.4384432Ha 1.15E-02 60.1m 2 Ef -18978.628703Ha -20.4462934Ha 2.51E-03 60.1m 3 Ef -18978.627998Ha -20.4455883Ha 1.22E-03 60.1m 4 Ef -18978.627892Ha -20.4454818Ha 8.39E-04 60.1m 5 Ef -18978.627854Ha -20.4454440Ha 5.82E-04 60.1m 6 Ef -18978.627852Ha -20.4454416Ha 9.13E-05 60.2m 7 Ef -18978.627873Ha -20.4454625Ha 3.82E-05 60.2m 8 Ef -18978.627877Ha -20.4454665Ha 1.85E-05 60.2m 9 Ef -18978.627878Ha -20.4454679Ha 1.06E-05 60.2m 10 Ef -18978.627879Ha -20.4454692Ha 5.15E-06 60.2m 11 Ef -18978.627880Ha -20.4454701Ha 2.31E-06 60.3m 12 Ef -18978.627881Ha -20.4454706Ha 9.75E-07 60.3m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17083Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11480Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.725481 18.616020 17.783327 0.000272 -0.000006 -0.000005 df S 13.180056 19.559296 21.500442 -0.000220 0.000076 0.000004 df Au 16.922674 21.153938 8.954111 0.000115 0.000045 0.000129 df S 14.807730 22.454799 5.077798 -0.000093 0.000039 -0.000152 df Au 18.005818 24.252838 13.462072 -0.000164 0.000393 -0.000352 df Au 21.996562 26.874567 15.863582 -0.000169 -0.002000 0.000537 df Au 13.362969 25.557337 10.960890 0.000010 -0.001612 -0.000324 df Au 14.635744 15.398715 13.330239 -0.000240 0.000182 -0.000155 df Au 10.276736 17.612371 15.526536 0.001171 0.000923 0.000036 df Au 15.887213 10.744464 10.888944 0.001412 0.001149 -0.000492 df Au 23.404653 22.427078 13.610103 -0.000288 -0.000191 0.000159 df Au 27.010080 20.147623 16.624972 0.001418 -0.000323 -0.000186 df Au 21.900207 26.262617 10.476958 -0.000100 0.001438 -0.000146 df Au 27.611249 20.402417 11.331872 -0.001114 0.000702 -0.000344 df Au 13.602650 20.948973 13.335130 0.000260 0.000186 -0.000455 df S 7.204433 14.897601 17.524881 -0.000398 -0.000114 -0.000308 df S 31.595198 18.772895 9.737823 0.000009 -0.000377 0.000240 df Au 24.088182 16.961048 13.586741 0.000345 0.000242 -0.000662 df Au 20.165229 21.592077 17.909982 -0.000111 -0.000116 0.000262 df S 22.163586 23.213045 21.711928 0.000110 0.000125 -0.000082 df Au 22.052171 19.551341 9.096678 0.000016 -0.000049 0.000131 df S 24.338616 20.754273 5.288747 -0.000074 0.000045 -0.000108 df Au 24.182796 12.081701 15.781451 -0.001480 0.001115 0.000788 df S 21.391375 29.023933 6.907354 0.000110 0.000134 -0.000074 df S 21.105801 30.809954 17.998669 -0.000130 0.000563 -0.000805 df Au 19.721818 13.184204 13.410462 -0.000109 0.000098 -0.000538 df S 28.023232 10.847937 17.914103 0.000404 -0.000084 -0.000486 df Au 23.908023 12.734392 10.396942 0.001216 -0.000843 -0.000164 df S 26.650688 12.025824 6.843098 0.000081 -0.000070 0.000088 df S 30.372962 19.239399 19.568930 0.000186 -0.000092 -0.000049 df Au 15.855209 11.150343 16.238373 -0.001150 -0.001377 0.000069 df S 13.381767 8.761492 19.219275 -0.000046 -0.000162 -0.000439 df S 12.595238 8.205547 8.994142 -0.000240 0.000083 0.000480 df S 12.893446 29.792957 9.277645 -0.000211 0.000111 -0.000068 df Au 20.534195 16.233895 17.868340 -0.000101 0.000208 0.000114 df S 20.852387 13.658665 21.663365 0.000067 -0.000138 0.000103 df Au 18.088413 15.925456 8.944754 0.000055 -0.000499 0.000280 df S 18.114179 13.475114 5.048424 -0.000212 0.000100 -0.000100 df Au 13.667410 25.269580 16.286738 -0.000116 0.001355 0.000274 df Au 11.052543 17.704787 10.194011 -0.001080 -0.000817 0.000191 df S 8.662690 15.844237 6.802456 0.000044 -0.000022 0.000099 df S 12.586234 28.630067 19.166118 -0.000204 0.000521 -0.000540 df Au 10.332576 11.857723 18.325296 0.000532 0.000414 0.000796 df Au 10.664985 12.053322 7.916742 0.000108 0.000115 -0.000432 df Au 16.856415 29.679163 18.553044 0.000312 -0.000705 0.001039 df Au 17.149468 29.373639 8.114221 0.000064 0.000002 0.000033 df Au 29.158604 15.065296 18.657920 -0.000660 0.000042 0.000383 df Au 29.081058 15.410538 8.315282 -0.000146 0.000127 -0.000221 df Au 19.903584 9.955489 7.104304 0.000176 0.000096 0.000027 df S 21.740909 6.273801 8.810310 0.000002 -0.000140 -0.000100 df Au 20.937365 6.504107 13.169132 -0.000062 -0.000029 0.000047 df Au 20.489775 9.845205 19.391528 0.000035 -0.000002 0.000001 df S 20.264362 5.816263 17.496224 0.000004 0.000016 0.000076 df Au 26.451549 24.090794 7.336163 0.000126 -0.000102 -0.000003 df S 28.619754 27.586140 9.038244 -0.000006 0.000130 -0.000046 df Au 28.671424 26.824839 13.411446 -0.000030 0.000024 0.000002 df Au 25.712498 24.830341 19.557632 0.000034 -0.000023 0.000007 df S 29.367284 26.688843 17.790311 -0.000017 0.000024 0.000058 df Au 10.802812 22.639998 7.000020 -0.000035 0.000059 0.000012 df S 6.636265 22.861384 8.569767 0.000009 0.000129 -0.000016 df Au 7.142578 23.365746 12.946708 -0.000035 -0.000181 0.000042 df Au 10.125853 21.840293 19.195772 -0.000016 -0.000014 0.000013 df S 6.823685 24.164335 17.296791 -0.000036 0.000076 -0.000003 df Au 18.926089 18.828733 13.426887 0.000097 -0.000714 0.001268 df C 5.463578 15.622901 8.148882 0.000028 -0.000068 0.000027 df C 13.581031 6.905126 5.924558 0.000065 -0.000112 0.000025 df C 6.422042 16.053802 20.710834 -0.000101 -0.000035 -0.000121 df C 12.488328 5.970805 17.342635 0.000014 -0.000074 -0.000038 df C 3.895023 22.505793 18.146795 0.000027 0.000042 0.000009 df C 5.368340 25.936542 7.580475 -0.000060 -0.000063 -0.000008 df C 14.640561 19.549080 3.186633 0.000012 0.000053 -0.000031 df C 14.993415 22.010989 23.159953 -0.000014 0.000080 -0.000087 df C 10.777573 30.784809 17.121706 0.000088 -0.000041 0.000002 df C 22.335925 30.741861 21.251608 0.000052 -0.000177 0.000010 df C 22.896458 31.989350 7.920995 -0.000117 -0.000108 -0.000109 df C 11.187893 29.785699 6.249239 0.000091 -0.000034 0.000266 df C 21.953893 22.388524 3.368380 0.000206 0.000224 0.000086 df C 31.952372 27.235544 8.137985 -0.000001 -0.000033 0.000045 df C 29.216954 30.046811 18.660521 0.000025 0.000024 -0.000012 df C 23.342384 20.377639 23.333914 -0.000193 -0.000069 0.000211 df C 33.201767 19.862109 17.643269 0.000138 0.000001 -0.000066 df C 27.314694 9.679113 21.112969 -0.000002 -0.000165 -0.000029 df C 28.408517 9.149337 7.688859 -0.000017 0.000025 0.000032 df C 32.567815 20.379662 6.809393 0.000050 -0.000007 -0.000068 df C 20.754282 14.778549 3.213384 0.000095 0.000139 -0.000027 df C 19.713597 3.638924 7.813516 -0.000047 0.000004 -0.000043 df C 23.156867 4.152545 18.452498 -0.000001 -0.000130 -0.000081 df C 17.775367 14.051403 23.220339 -0.000068 0.000017 0.000024 df H 4.378700 14.277653 7.002690 0.000005 0.000021 0.000003 df H 4.622612 17.514355 8.023398 -0.000020 0.000010 -0.000018 df H 5.514287 15.005929 10.124091 0.000004 0.000018 -0.000011 df H 11.880840 6.606563 4.775823 0.000012 0.000042 -0.000015 df H 14.504575 5.084263 6.272335 -0.000048 0.000003 -0.000001 df H 14.889224 8.179790 4.950686 -0.000020 0.000025 -0.000011 df H 8.113922 16.646282 21.742990 0.000031 0.000039 0.000035 df H 5.474238 14.510331 21.721345 0.000052 -0.000025 0.000050 df H 5.127842 17.659259 20.512420 0.000006 0.000013 0.000038 df H 14.118491 4.689710 17.356091 0.000007 0.000002 0.000021 df H 12.015331 6.487216 15.394283 -0.000013 0.000003 -0.000008 df H 10.860111 5.070942 18.260421 -0.000016 0.000003 0.000006 df H 3.688138 22.598619 20.208091 0.000041 -0.000036 -0.000018 df H 3.937382 20.537632 17.509038 -0.000009 -0.000022 -0.000013 df H 2.319820 23.504182 17.239348 -0.000017 -0.000023 0.000006 df H 3.386791 26.015966 8.186031 0.000007 0.000007 0.000019 df H 5.482815 26.050424 5.514156 0.000033 0.000001 0.000031 df H 6.433213 27.481046 8.446980 0.000022 -0.000018 -0.000029 df H 14.047715 17.928225 4.327545 0.000031 -0.000022 -0.000010 df H 16.534474 19.202028 2.420095 0.000003 -0.000016 0.000048 df H 13.303804 19.858867 1.632291 -0.000020 -0.000023 0.000009 df H 15.634051 23.487528 21.860367 -0.000001 -0.000053 0.000014 df H 16.641358 21.098667 24.027707 -0.000015 -0.000004 0.000033 df H 13.778307 22.828386 24.627755 0.000017 -0.000054 0.000038 df H 10.685388 32.629941 18.064685 -0.000034 0.000005 0.000026 df H 8.874866 29.983101 16.929159 -0.000009 0.000011 -0.000017 df H 11.648169 30.979811 15.253267 -0.000005 0.000013 -0.000014 df H 21.436588 32.295049 22.290971 0.000015 0.000029 -0.000012 df H 24.383858 31.044479 21.175634 -0.000003 0.000083 0.000010 df H 21.934021 28.937888 22.179992 -0.000035 0.000034 0.000004 df H 22.368106 32.474523 9.862575 0.000017 0.000012 0.000015 df H 22.291819 33.486779 6.620970 0.000005 -0.000005 0.000017 df H 24.946867 31.708455 7.797829 0.000009 0.000001 0.000031 df H 9.178144 30.068310 6.665072 0.000020 0.000059 0.000025 df H 11.458056 27.996731 5.242203 0.000014 0.000021 -0.000052 df H 11.883273 31.367883 5.103973 0.000030 -0.000047 -0.000041 df H 20.720733 20.939017 2.546623 -0.000080 -0.000017 -0.000027 df H 22.925701 23.416681 1.853219 -0.000006 -0.000100 -0.000054 df H 20.820143 23.694834 4.502662 -0.000094 -0.000100 0.000006 df H 32.057612 27.135205 6.070364 0.000002 0.000011 -0.000014 df H 32.768918 25.535002 8.981883 -0.000009 0.000014 -0.000016 df H 32.961277 28.914539 8.817539 -0.000032 0.000034 -0.000028 df H 27.464250 30.913958 17.982173 -0.000027 -0.000013 0.000039 df H 30.850768 30.992093 17.801245 -0.000034 0.000036 -0.000050 df H 29.340754 30.174785 20.726578 -0.000017 -0.000001 -0.000015 df H 21.706276 19.404055 24.153375 0.000021 0.000033 -0.000091 df H 24.634547 20.988908 24.834848 0.000113 0.000017 -0.000069 df H 24.316893 19.106054 22.024111 0.000050 -0.000013 -0.000001 df H 33.477520 21.917506 17.616600 -0.000009 0.000004 0.000011 df H 32.977982 19.159125 15.709889 -0.000033 0.000013 0.000021 df H 34.817047 18.937832 18.560402 -0.000014 0.000017 0.000018 df H 26.559853 7.758396 20.940279 -0.000008 0.000003 0.000003 df H 25.934939 10.882628 22.076606 0.000018 0.000031 0.000016 df H 29.095848 9.640139 22.174727 0.000007 0.000063 0.000028 df H 29.015737 9.191092 9.666593 0.000013 0.000005 -0.000013 df H 30.055734 9.018708 6.435315 -0.000010 0.000004 0.000009 df H 27.134834 7.544225 7.376732 0.000015 0.000009 -0.000019 df H 33.950001 21.834944 7.326661 0.000001 0.000035 0.000003 df H 30.941452 21.248600 5.863437 -0.000023 0.000025 -0.000008 df H 33.466767 18.987220 5.564909 0.000004 -0.000006 0.000003 df H 22.420862 15.101852 4.393247 -0.000039 -0.000053 -0.000039 df H 20.115629 16.575315 2.402448 -0.000001 -0.000013 0.000032 df H 21.206070 13.446546 1.689910 0.000016 -0.000017 0.000005 df H 17.802437 3.854628 8.571470 0.000015 -0.000004 0.000029 df H 20.563692 1.887894 8.529088 -0.000001 0.000011 0.000002 df H 19.670155 3.605574 5.741690 0.000029 -0.000021 0.000011 df H 24.845151 5.203331 17.881700 0.000016 0.000054 0.000075 df H 23.144636 2.292346 17.537558 -0.000026 0.000033 -0.000014 df H 23.104216 3.919414 20.512575 0.000022 0.000025 -0.000007 df H 17.738271 15.946539 24.058813 0.000002 -0.000007 -0.000011 df H 17.618478 12.615055 24.706933 0.000006 0.000004 0.000007 df H 16.213570 13.860270 21.876091 0.000022 -0.000001 -0.000001 df binding energy -20.8408347Ha -567.10821eV -13078.082kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.9036293Ha Electrostatic = 0.8099668Ha Exchange-correlation = 7.3422695Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3953641Ha ===================== Total DFT-D energy = -18979.0232448Ha Total Energy Binding E Time Iter Ef -18979.023245Ha -20.8408347Ha 60.4m 14 Df binding energy extrapolated to T=0K -20.8408347 Ha -567.10821 eV Evaluating last optimization step: Predicted energy change = -0.568E-05 Ha Actual energy change = -0.107E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.321566 9.851174 9.410532 2 S 6.974585 10.350334 11.377544 3 Au 8.955093 11.194182 4.738312 4 S 7.835913 11.882568 2.687055 5 Au 9.528269 12.834049 7.123822 6 Au 11.640079 14.221408 8.394646 7 Au 7.071379 13.524360 5.800253 8 Au 7.744902 8.148649 7.054059 9 Au 5.438214 9.320066 8.216289 10 Au 8.407151 5.685725 5.762181 11 Au 12.385209 11.867899 7.202156 12 Au 14.293119 10.661663 8.797556 13 Au 11.589090 13.897578 5.544167 14 Au 14.611244 10.796494 5.996569 15 Au 7.198212 11.085719 7.056647 16 S 3.812422 7.883471 9.273767 17 S 16.719459 9.934188 5.153034 18 Au 12.746917 8.975400 7.189794 19 Au 10.670980 11.426035 9.477554 20 S 11.728464 12.283814 11.489457 21 Au 11.669506 10.346124 4.813755 22 S 12.879441 10.982688 2.798684 23 Au 12.796985 6.393361 8.351184 24 S 11.319828 15.358804 3.655215 25 S 11.168709 16.303926 9.524485 26 Au 10.436337 6.976780 7.096511 27 S 14.829256 5.740481 9.479735 28 Au 12.651581 6.738750 5.501825 29 S 14.102937 6.363792 3.621211 30 S 16.072679 10.181052 10.355432 31 Au 8.390215 5.900507 8.592977 32 S 7.081326 4.636382 10.170402 33 S 6.665113 4.342189 4.759495 34 S 6.822918 15.765754 4.909518 35 Au 10.866228 8.590607 9.455519 36 S 11.034608 7.227854 11.463759 37 Au 9.571976 8.427389 4.733360 38 S 9.585611 7.130723 2.671511 39 Au 7.232482 13.372086 8.618570 40 Au 5.848754 9.368970 5.394438 41 S 4.584098 8.384409 3.599705 42 S 6.660348 15.150379 10.142273 43 Au 5.467764 6.274837 9.697329 44 Au 5.643667 6.378343 4.189360 45 Au 8.920031 15.705537 9.817848 46 Au 9.075107 15.543860 4.293861 47 Au 15.430069 7.972211 9.873346 48 Au 15.389033 8.154906 4.400258 49 Au 10.532523 5.268218 3.759436 50 S 11.504793 3.319953 4.662215 51 Au 11.079577 3.441825 6.968804 52 Au 10.842722 5.209858 10.261555 53 S 10.723439 3.077834 9.258603 54 Au 13.997557 12.748299 3.882130 55 S 15.144921 14.597956 4.782833 56 Au 15.172264 14.195093 7.097032 57 Au 13.606468 13.139650 10.349453 58 S 15.540498 14.123127 9.414227 59 Au 5.716602 11.980571 3.704251 60 S 3.511760 12.097723 4.534925 61 Au 3.779690 12.364620 6.851103 62 Au 5.358370 11.557385 10.157965 63 S 3.610939 12.787215 9.153068 64 Au 10.015255 9.963736 7.105203 65 C 2.891201 8.267283 4.312203 66 C 7.186772 3.654035 3.135141 67 C 3.398398 8.495306 10.959701 68 C 6.608538 3.159614 9.177327 69 C 2.061157 11.909553 9.602870 70 C 2.840803 13.725027 4.011415 71 C 7.747451 10.344928 1.686294 72 C 7.934174 11.647714 12.255719 73 C 5.703246 16.290620 9.060417 74 C 11.819663 16.267892 11.245866 75 C 12.116284 16.928035 4.191610 76 C 5.920378 15.761913 3.306955 77 C 11.617500 11.847496 1.782470 78 C 16.908467 14.412429 4.306436 79 C 15.460946 15.900088 9.874723 80 C 12.352258 10.783382 12.347776 81 C 17.569619 10.510575 9.336416 82 C 14.454314 5.121966 11.172502 83 C 15.033140 4.841621 4.068769 84 C 17.234145 10.784453 3.603376 85 C 10.982693 7.820472 1.700449 86 C 10.431986 1.925635 4.134735 87 C 12.254086 2.197432 9.764641 88 C 9.406319 7.435682 12.287674 89 H 2.317108 7.555409 3.705664 90 H 2.446181 9.268198 4.245799 91 H 2.918035 7.940795 5.357438 92 H 6.287070 3.496043 2.527257 93 H 7.675491 2.690476 3.319177 94 H 7.879038 4.328559 2.619790 95 H 4.293703 8.808833 11.505895 96 H 2.896842 7.678536 11.494441 97 H 2.713537 9.344878 10.854705 98 H 7.471184 2.481688 9.184448 99 H 6.358239 3.432887 8.146304 100 H 5.746923 2.683427 9.662999 101 H 1.951678 11.958674 10.693661 102 H 2.083573 10.868047 9.265384 103 H 1.227596 12.437877 9.122670 104 H 1.792213 13.767057 4.331861 105 H 2.901381 13.785291 2.917966 106 H 3.404310 14.542343 4.469949 107 H 7.433731 9.487208 2.290038 108 H 8.749667 10.161276 1.280659 109 H 7.040070 10.508860 0.863771 110 H 8.273184 12.429065 11.568008 111 H 8.806228 11.164934 12.714915 112 H 7.291166 12.080262 13.032447 113 H 5.654464 17.267021 9.559419 114 H 4.696377 15.866374 8.958525 115 H 6.163945 16.393810 8.071682 116 H 11.343754 17.089804 11.795874 117 H 12.903382 16.428031 11.205663 118 H 11.606984 15.313271 11.737146 119 H 11.836692 17.184778 5.219050 120 H 11.796323 17.720440 3.503666 121 H 13.201313 16.779392 4.126433 122 H 4.856864 15.911465 3.527004 123 H 6.063342 14.815232 2.774055 124 H 6.288357 16.599169 2.700906 125 H 10.964940 11.080450 1.347615 126 H 12.131759 12.391574 0.980681 127 H 11.017545 12.538766 2.382706 128 H 16.964158 14.359332 3.212298 129 H 17.340564 13.512541 4.753008 130 H 17.442357 15.300915 4.666041 131 H 14.533455 16.358962 9.515756 132 H 16.325524 16.400309 9.420013 133 H 15.526458 15.967809 10.968033 134 H 11.486467 10.268184 12.781416 135 H 13.036041 11.106852 13.142036 136 H 12.867945 10.110488 11.654658 137 H 17.715541 11.598245 9.322303 138 H 17.451197 10.138572 8.313315 139 H 18.424388 10.021469 9.821742 140 H 14.054869 4.105566 11.081118 141 H 13.724179 5.758839 11.682437 142 H 15.396860 5.101342 11.734360 143 H 15.354467 4.863716 5.115341 144 H 15.904809 4.772495 3.405422 145 H 14.359136 3.992232 3.903599 146 H 17.965567 11.554555 3.877102 147 H 16.373511 11.244275 3.102797 148 H 17.709850 10.047604 2.944823 149 H 11.864609 7.991556 2.324806 150 H 10.644732 8.771279 1.271321 151 H 11.221769 7.115606 0.894262 152 H 9.420644 2.039781 4.535827 153 H 10.881837 0.999031 4.513399 154 H 10.408998 1.907988 3.038371 155 H 13.147488 2.753484 9.462588 156 H 12.247614 1.213057 9.280476 157 H 12.226224 2.074065 10.854787 158 H 9.386689 8.438545 12.731375 159 H 9.323297 6.675600 13.074346 160 H 8.579852 7.334539 11.576329 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.588E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.054319 Norm of Displacement of Cartesian Coordinates: 0.075193 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 139 -18979.0232448 -0.0000107 0.000172 0.017040 Step 139 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.107163E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.171703E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.170402E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627849Ha -20.4454394Ha 1.47E-02 60.4m 1 Ef -18978.620860Ha -20.4384496Ha 1.15E-02 60.5m 2 Ef -18978.628709Ha -20.4462994Ha 2.51E-03 60.5m 3 Ef -18978.628003Ha -20.4455933Ha 1.22E-03 60.5m 4 Ef -18978.627897Ha -20.4454866Ha 8.40E-04 60.5m 5 Ef -18978.627859Ha -20.4454487Ha 5.81E-04 60.5m 6 Ef -18978.627857Ha -20.4454465Ha 9.13E-05 60.6m 7 Ef -18978.627877Ha -20.4454674Ha 3.82E-05 60.6m 8 Ef -18978.627881Ha -20.4454714Ha 1.85E-05 60.6m 9 Ef -18978.627883Ha -20.4454728Ha 1.07E-05 60.6m 10 Ef -18978.627884Ha -20.4454741Ha 5.08E-06 60.6m 11 Ef -18978.627885Ha -20.4454750Ha 2.29E-06 60.7m 12 Ef -18978.627886Ha -20.4454756Ha 9.66E-07 60.7m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17086Ha -4.649eV Energy of Lowest Unoccupied Molecular Orbital: -0.11480Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.723708 18.617133 17.782041 0.000297 -0.000020 0.000014 df S 13.178345 19.558073 21.499960 -0.000274 0.000072 -0.000011 df Au 16.922458 21.152689 8.953094 0.000121 0.000009 0.000155 df S 14.807843 22.452902 5.077148 -0.000039 -0.000014 -0.000153 df Au 18.006079 24.252780 13.459495 -0.000242 0.000386 -0.000405 df Au 21.997239 26.874606 15.862587 -0.000135 -0.001985 0.000527 df Au 13.365027 25.557424 10.958873 0.000027 -0.001654 -0.000327 df Au 14.634419 15.399402 13.329441 -0.000239 0.000193 -0.000103 df Au 10.275377 17.614137 15.525113 0.001150 0.000903 0.000006 df Au 15.884221 10.744573 10.888031 0.001381 0.001091 -0.000521 df Au 23.404220 22.426727 13.607869 -0.000220 -0.000256 0.000149 df Au 27.008525 20.147463 16.625471 0.001429 -0.000329 -0.000083 df Au 21.899029 26.265498 10.475916 -0.000161 0.001540 -0.000242 df Au 27.610440 20.402017 11.330627 -0.001128 0.000743 -0.000401 df Au 13.602208 20.949100 13.331921 0.000269 0.000253 -0.000500 df S 7.205521 14.897279 17.523334 -0.000375 -0.000091 -0.000321 df S 31.597824 18.775119 9.741020 0.000056 -0.000355 0.000237 df Au 24.087261 16.960625 13.586604 0.000345 0.000164 -0.000646 df Au 20.164261 21.592006 17.908818 -0.000121 -0.000101 0.000303 df S 22.161436 23.212053 21.711656 0.000105 0.000097 -0.000068 df Au 22.050836 19.550535 9.094895 -0.000064 -0.000054 0.000113 df S 24.337943 20.751408 5.286870 -0.000066 0.000016 -0.000093 df Au 24.180735 12.082444 15.781377 -0.001496 0.001143 0.000760 df S 21.395764 29.030227 6.909049 -0.000012 0.000130 0.000039 df S 21.106088 30.809579 17.999856 -0.000181 0.000567 -0.000725 df Au 19.720386 13.184370 13.409458 -0.000049 0.000138 -0.000459 df S 28.021253 10.851194 17.915446 0.000416 -0.000100 -0.000476 df Au 23.906361 12.734476 10.396260 0.001194 -0.000847 -0.000175 df S 26.653318 12.028068 6.845562 0.000127 -0.000082 0.000130 df S 30.376969 19.241816 19.564282 0.000211 -0.000133 -0.000074 df Au 15.854170 11.151468 16.237695 -0.001152 -0.001352 0.000053 df S 13.382358 8.761404 19.219761 -0.000086 -0.000130 -0.000397 df S 12.592737 8.207651 8.990152 -0.000264 0.000090 0.000487 df S 12.898372 29.792057 9.273181 -0.000132 0.000073 -0.000131 df Au 20.530050 16.232826 17.866707 -0.000137 0.000152 0.000106 df S 20.847753 13.659658 21.662515 0.000097 -0.000114 0.000065 df Au 18.088579 15.925006 8.942260 0.000085 -0.000466 0.000193 df S 18.115698 13.473195 5.047916 -0.000203 0.000148 -0.000076 df Au 13.668940 25.266334 16.286182 -0.000078 0.001317 0.000302 df Au 11.049623 17.704885 10.193532 -0.001089 -0.000778 0.000237 df S 8.653416 15.844525 6.805961 0.000072 -0.000044 0.000078 df S 12.587848 28.626652 19.165095 -0.000165 0.000473 -0.000554 df Au 10.333918 11.857456 18.324218 0.000598 0.000365 0.000769 df Au 10.659374 12.054678 7.916681 0.000133 0.000107 -0.000445 df Au 16.857443 29.677666 18.553141 0.000336 -0.000683 0.001028 df Au 17.154055 29.378816 8.111699 0.000087 0.000087 -0.000019 df Au 29.159770 15.068462 18.655851 -0.000651 0.000113 0.000385 df Au 29.084348 15.412249 8.317491 -0.000152 0.000132 -0.000262 df Au 19.903369 9.953911 7.106262 0.000165 0.000055 0.000017 df S 21.740071 6.272985 8.813962 -0.000029 -0.000142 -0.000078 df Au 20.937652 6.501348 13.172770 -0.000031 -0.000035 0.000066 df Au 20.488189 9.845107 19.391971 0.000034 0.000037 0.000003 df S 20.265825 5.814097 17.499841 -0.000116 0.000037 0.000018 df Au 26.450585 24.088094 7.334285 0.000089 -0.000108 -0.000033 df S 28.618771 27.582767 9.038376 0.000017 0.000128 -0.000034 df Au 28.669588 26.821398 13.411771 -0.000038 0.000025 0.000012 df Au 25.710878 24.829775 19.558524 0.000027 -0.000000 0.000015 df S 29.366757 26.685450 17.790525 -0.000004 0.000036 0.000057 df Au 10.802920 22.639119 7.000145 -0.000053 0.000078 -0.000011 df S 6.637098 22.861008 8.572373 0.000002 0.000113 0.000001 df Au 7.141427 23.366483 12.949534 -0.000047 -0.000190 0.000076 df Au 10.124293 21.839828 19.196657 -0.000027 -0.000007 0.000003 df S 6.823177 24.165629 17.299477 0.000001 0.000058 0.000015 df Au 18.925009 18.828704 13.425090 0.000073 -0.000702 0.001220 df C 5.457367 15.622596 8.160055 -0.000026 -0.000074 0.000020 df C 13.579591 6.913180 5.918397 0.000038 -0.000039 0.000012 df C 6.418967 16.052413 20.708977 -0.000138 0.000002 -0.000024 df C 12.490802 5.970648 17.342150 0.000029 -0.000068 -0.000059 df C 3.893798 22.508785 18.150366 0.000052 -0.000007 -0.000017 df C 5.369216 25.935409 7.580770 -0.000038 -0.000064 -0.000013 df C 14.640728 19.546498 3.187766 0.000023 0.000111 0.000047 df C 14.992135 22.009528 23.159673 0.000036 0.000030 -0.000063 df C 10.779141 30.781715 17.120695 0.000053 -0.000014 -0.000008 df C 22.336249 30.740438 21.252448 0.000000 -0.000102 -0.000039 df C 22.898224 31.993800 7.930092 -0.000204 -0.000241 -0.000146 df C 11.197250 29.782316 6.243059 0.000310 -0.000104 0.000388 df C 21.954201 22.386522 3.365686 0.000150 0.000136 0.000055 df C 31.951877 27.233871 8.139215 0.000011 -0.000011 0.000038 df C 29.219368 30.043325 18.660782 0.000001 -0.000020 -0.000009 df C 23.340445 20.376327 23.332510 -0.000129 -0.000043 0.000124 df C 33.201583 19.863948 17.632739 0.000062 0.000001 -0.000059 df C 27.312103 9.685498 21.115286 -0.000018 -0.000113 0.000001 df C 28.408788 9.150270 7.690846 -0.000033 0.000039 0.000021 df C 32.570880 20.381575 6.812815 0.000007 0.000011 -0.000026 df C 20.756762 14.774765 3.213208 0.000096 0.000103 0.000011 df C 19.713631 3.638708 7.814400 -0.000009 0.000016 -0.000038 df C 23.161663 4.153838 18.455374 0.000122 -0.000180 -0.000004 df C 17.769742 14.050974 23.218495 -0.000114 0.000016 0.000055 df H 4.368884 14.279920 7.014323 0.000015 0.000019 0.000004 df H 4.617219 17.514747 8.040438 -0.000012 0.000013 -0.000009 df H 5.512870 15.002223 10.134076 0.000007 0.000022 -0.000007 df H 11.879136 6.610770 4.771021 0.000010 0.000029 -0.000010 df H 14.509152 5.094811 6.263182 -0.000042 -0.000010 -0.000007 df H 14.882965 8.192717 4.944592 -0.000009 0.000009 -0.000001 df H 8.109715 16.643136 21.743890 0.000030 0.000030 0.000022 df H 5.468526 14.508616 21.716448 0.000049 -0.000028 0.000026 df H 5.126106 17.658622 20.508819 0.000016 0.000001 0.000018 df H 14.122396 4.691323 17.353610 0.000008 0.000001 0.000017 df H 12.015598 6.487548 15.394478 -0.000017 0.000003 -0.000004 df H 10.864370 5.068324 18.260775 -0.000018 -0.000002 0.000008 df H 3.688691 22.599890 20.211955 0.000030 -0.000028 -0.000008 df H 3.933727 20.541304 17.510503 -0.000010 -0.000006 -0.000020 df H 2.318847 23.510057 17.245675 -0.000022 0.000002 0.000033 df H 3.388130 26.016187 8.187747 -0.000001 0.000004 0.000009 df H 5.481615 26.046374 5.514187 0.000021 -0.000009 0.000031 df H 6.435267 27.480876 8.444271 0.000020 -0.000011 -0.000023 df H 14.046865 17.926325 4.329110 0.000025 -0.000021 -0.000021 df H 16.534857 19.198395 2.422178 0.000004 -0.000015 0.000036 df H 13.304842 19.855335 1.632431 -0.000021 -0.000040 -0.000004 df H 15.631934 23.486691 21.860305 -0.000017 -0.000024 0.000015 df H 16.640494 21.097359 24.026641 -0.000020 0.000002 0.000020 df H 13.777253 22.826886 24.627732 0.000007 -0.000026 0.000025 df H 10.687103 32.626744 18.063838 -0.000022 0.000005 0.000018 df H 8.876543 29.979898 16.927795 -0.000001 0.000004 -0.000020 df H 11.650153 30.976917 15.252489 -0.000001 0.000016 -0.000005 df H 21.437528 32.293386 22.292663 0.000009 0.000016 -0.000002 df H 24.384447 31.041687 21.176484 0.000016 0.000043 0.000015 df H 21.934130 28.936184 22.180320 -0.000015 0.000019 0.000007 df H 22.366449 32.476018 9.871524 0.000016 0.000029 0.000024 df H 22.295493 33.493518 6.631711 0.000011 0.000009 0.000019 df H 24.949195 31.714649 7.810282 0.000043 0.000032 0.000050 df H 9.186203 30.062887 6.654781 -0.000019 0.000082 -0.000028 df H 11.469841 27.993612 5.236310 -0.000027 0.000022 -0.000049 df H 11.891638 31.365373 5.098257 -0.000009 -0.000011 -0.000049 df H 20.720921 20.937868 2.542807 -0.000060 -0.000005 -0.000030 df H 22.927253 23.415107 1.851545 0.000002 -0.000068 -0.000039 df H 20.821040 23.693543 4.499866 -0.000069 -0.000056 0.000009 df H 32.057712 27.129771 6.071811 0.000000 -0.000001 -0.000010 df H 32.770330 25.535883 8.986384 0.000001 0.000015 -0.000009 df H 32.958657 28.915326 8.815802 -0.000037 0.000024 -0.000031 df H 27.467284 30.911997 17.982760 -0.000022 -0.000009 0.000031 df H 30.853834 30.987350 17.801287 -0.000027 0.000038 -0.000042 df H 29.343987 30.171317 20.726794 0.000001 0.000003 -0.000016 df H 21.704163 19.400663 24.149274 0.000016 0.000034 -0.000056 df H 24.629486 20.987275 24.836264 0.000076 0.000015 -0.000039 df H 24.317584 19.106513 22.023030 0.000028 -0.000014 0.000002 df H 33.477543 21.919316 17.605060 0.000006 0.000004 0.000014 df H 32.974281 19.160597 15.699885 -0.000021 0.000009 0.000021 df H 34.819066 18.940047 18.546495 0.000005 0.000014 0.000008 df H 26.552407 7.766559 20.943562 0.000001 0.000002 0.000000 df H 25.936051 10.892536 22.079742 0.000014 0.000024 0.000007 df H 29.094278 9.641640 22.175118 0.000012 0.000026 0.000007 df H 29.014211 9.190214 9.669179 0.000002 0.000001 -0.000010 df H 30.057035 9.019573 6.438652 -0.000009 0.000003 0.000007 df H 27.134535 7.546048 7.376409 0.000016 0.000007 -0.000026 df H 33.952572 21.837310 7.330090 0.000010 0.000023 -0.000001 df H 30.944582 21.249572 5.865968 -0.000018 0.000009 -0.000012 df H 33.470873 18.989284 5.568856 0.000014 -0.000003 -0.000002 df H 22.423367 15.097714 4.393109 -0.000038 -0.000043 -0.000044 df H 20.119088 16.571677 2.401725 -0.000001 -0.000007 0.000028 df H 21.208053 13.442341 1.689942 0.000013 -0.000012 -0.000006 df H 17.801808 3.853669 8.571017 0.000007 -0.000004 0.000018 df H 20.563305 1.887053 8.528944 0.000000 0.000008 -0.000000 df H 19.671454 3.607257 5.742530 0.000021 -0.000006 0.000015 df H 24.847894 5.207559 17.883978 0.000006 0.000052 0.000050 df H 23.151739 2.294232 17.539217 -0.000017 0.000042 -0.000032 df H 23.109598 3.919616 20.515308 0.000011 0.000014 -0.000010 df H 17.731545 15.946214 24.056694 0.000002 -0.000001 -0.000019 df H 17.613175 12.614545 24.705015 0.000007 0.000002 0.000000 df H 16.208589 13.858989 21.873653 0.000024 -0.000002 -0.000000 df binding energy -20.8408457Ha -567.10851eV -13078.089kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.9122123Ha Electrostatic = 0.8183428Ha Exchange-correlation = 7.3424716Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3953701Ha ===================== Total DFT-D energy = -18979.0232557Ha Total Energy Binding E Time Iter Ef -18979.023256Ha -20.8408457Ha 60.8m 14 Df binding energy extrapolated to T=0K -20.8408457 Ha -567.10851 eV Evaluating last optimization step: Predicted energy change = -0.588E-05 Ha Actual energy change = -0.109E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.320628 9.851763 9.409851 2 S 6.973680 10.349686 11.377289 3 Au 8.954979 11.193521 4.737773 4 S 7.835973 11.881564 2.686711 5 Au 9.528407 12.834018 7.122458 6 Au 11.640438 14.221429 8.394120 7 Au 7.072468 13.524407 5.799186 8 Au 7.744201 8.149013 7.053637 9 Au 5.437495 9.321000 8.215536 10 Au 8.405568 5.685783 5.761698 11 Au 12.384980 11.867713 7.200974 12 Au 14.292296 10.661578 8.797821 13 Au 11.588467 13.899103 5.543616 14 Au 14.610816 10.796282 5.995909 15 Au 7.197978 11.085786 7.054949 16 S 3.812998 7.883301 9.272949 17 S 16.720848 9.935365 5.154726 18 Au 12.746430 8.975176 7.189721 19 Au 10.670468 11.425998 9.476939 20 S 11.727327 12.283289 11.489314 21 Au 11.668800 10.345698 4.812811 22 S 12.879085 10.981172 2.797691 23 Au 12.795894 6.393754 8.351145 24 S 11.322151 15.362135 3.656111 25 S 11.168861 16.303727 9.525114 26 Au 10.435579 6.976868 7.095980 27 S 14.828209 5.742205 9.480446 28 Au 12.650701 6.738795 5.501464 29 S 14.104328 6.364979 3.622515 30 S 16.074800 10.182331 10.352972 31 Au 8.389665 5.901103 8.592618 32 S 7.081639 4.636335 10.170659 33 S 6.663789 4.343302 4.757383 34 S 6.825524 15.765278 4.907156 35 Au 10.864035 8.590042 9.454654 36 S 11.032156 7.228380 11.463309 37 Au 9.572064 8.427150 4.732040 38 S 9.586414 7.129708 2.671242 39 Au 7.233291 13.370368 8.618276 40 Au 5.847209 9.369022 5.394185 41 S 4.579191 8.384561 3.601559 42 S 6.661203 15.148572 10.141732 43 Au 5.468474 6.274695 9.696759 44 Au 5.640698 6.379061 4.189327 45 Au 8.920575 15.704744 9.817899 46 Au 9.077535 15.546600 4.292526 47 Au 15.430686 7.973887 9.872251 48 Au 15.390774 8.155811 4.401426 49 Au 10.532409 5.267383 3.760472 50 S 11.504350 3.319521 4.664148 51 Au 11.079728 3.440365 6.970730 52 Au 10.841883 5.209806 10.261789 53 S 10.724213 3.076688 9.260517 54 Au 13.997047 12.746870 3.881136 55 S 15.144401 14.596172 4.782903 56 Au 15.171293 14.193273 7.097203 57 Au 13.605611 13.139351 10.349925 58 S 15.540218 14.121332 9.414340 59 Au 5.716659 11.980106 3.704317 60 S 3.512201 12.097524 4.536304 61 Au 3.779080 12.365010 6.852598 62 Au 5.357545 11.557139 10.158434 63 S 3.610670 12.787900 9.154489 64 Au 10.014684 9.963721 7.104252 65 C 2.887915 8.267122 4.318115 66 C 7.186010 3.658297 3.131881 67 C 3.396771 8.494571 10.958719 68 C 6.609848 3.159531 9.177071 69 C 2.060509 11.911136 9.604760 70 C 2.841267 13.724427 4.011571 71 C 7.747540 10.343561 1.686893 72 C 7.933496 11.646941 12.255571 73 C 5.704076 16.288982 9.059881 74 C 11.819834 16.267139 11.246311 75 C 12.117218 16.930390 4.196424 76 C 5.925329 15.760123 3.303685 77 C 11.617663 11.846437 1.781044 78 C 16.908205 14.411544 4.307087 79 C 15.462223 15.898243 9.874860 80 C 12.351232 10.782688 12.347033 81 C 17.569521 10.511548 9.330843 82 C 14.452942 5.125345 11.173728 83 C 15.033283 4.842114 4.069821 84 C 17.235768 10.785465 3.605186 85 C 10.984006 7.818469 1.700356 86 C 10.432004 1.925521 4.135202 87 C 12.256624 2.198117 9.766164 88 C 9.403342 7.435455 12.286698 89 H 2.311914 7.556608 3.711820 90 H 2.443327 9.268405 4.254816 91 H 2.917285 7.938835 5.362722 92 H 6.286168 3.498269 2.524716 93 H 7.677913 2.696058 3.314333 94 H 7.875726 4.335399 2.616565 95 H 4.291476 8.807168 11.506371 96 H 2.893819 7.677629 11.491850 97 H 2.712618 9.344540 10.852800 98 H 7.473250 2.482541 9.183135 99 H 6.358381 3.433063 8.146407 100 H 5.749177 2.682042 9.663186 101 H 1.951971 11.959347 10.695706 102 H 2.081639 10.869990 9.266159 103 H 1.227081 12.440986 9.126018 104 H 1.792921 13.767173 4.332769 105 H 2.900746 13.783147 2.917982 106 H 3.405397 14.542253 4.468516 107 H 7.433281 9.486203 2.290866 108 H 8.749869 10.159353 1.281762 109 H 7.040619 10.506991 0.863845 110 H 8.272063 12.428622 11.567975 111 H 8.805770 11.164241 12.714351 112 H 7.290608 12.079468 13.032435 113 H 5.655371 17.265330 9.558971 114 H 4.697264 15.864679 8.957804 115 H 6.164995 16.392278 8.071270 116 H 11.344251 17.088924 11.796769 117 H 12.903694 16.426554 11.206113 118 H 11.607042 15.312369 11.737320 119 H 11.835815 17.185569 5.223785 120 H 11.798267 17.724006 3.509350 121 H 13.202545 16.782670 4.133023 122 H 4.861129 15.908594 3.521558 123 H 6.069579 14.813582 2.770936 124 H 6.292784 16.597841 2.697881 125 H 10.965039 11.079843 1.345596 126 H 12.132580 12.390741 0.979795 127 H 11.018020 12.538083 2.381226 128 H 16.964211 14.356456 3.213064 129 H 17.341312 13.513007 4.755389 130 H 17.440970 15.301332 4.665121 131 H 14.535060 16.357924 9.516067 132 H 16.327146 16.397799 9.420035 133 H 15.528169 15.965974 10.968147 134 H 11.485348 10.266389 12.779246 135 H 13.033363 11.105988 13.142785 136 H 12.868311 10.110731 11.654086 137 H 17.715553 11.599202 9.316196 138 H 17.449238 10.139351 8.308022 139 H 18.425456 10.022641 9.814382 140 H 14.050928 4.109886 11.082855 141 H 13.724767 5.764082 11.684096 142 H 15.396029 5.102136 11.734567 143 H 15.353659 4.863252 5.116709 144 H 15.905498 4.772952 3.407188 145 H 14.358977 3.993196 3.903427 146 H 17.966927 11.555807 3.878917 147 H 16.375168 11.244789 3.104136 148 H 17.712023 10.048696 2.946912 149 H 11.865935 7.989366 2.324733 150 H 10.646563 8.769354 1.270938 151 H 11.222818 7.113381 0.894279 152 H 9.420311 2.039274 4.535587 153 H 10.881633 0.998586 4.513323 154 H 10.409685 1.908878 3.038816 155 H 13.148939 2.755722 9.463794 156 H 12.251373 1.214055 9.281354 157 H 12.229073 2.074171 10.856233 158 H 9.383130 8.438373 12.730254 159 H 9.320491 6.675330 13.073331 160 H 8.577216 7.333861 11.575039 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.579E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.055409 Norm of Displacement of Cartesian Coordinates: 0.075421 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 140 -18979.0232557 -0.0000109 0.000190 0.018127 Step 140 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.109465E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.189847E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.181271E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627839Ha -20.4454290Ha 1.47E-02 60.8m 1 Ef -18978.620864Ha -20.4384544Ha 1.15E-02 60.9m 2 Ef -18978.628715Ha -20.4463046Ha 2.52E-03 60.9m 3 Ef -18978.628007Ha -20.4455972Ha 1.22E-03 60.9m 4 Ef -18978.627901Ha -20.4454907Ha 8.41E-04 60.9m 5 Ef -18978.627863Ha -20.4454526Ha 5.81E-04 60.9m 6 Ef -18978.627861Ha -20.4454505Ha 9.13E-05 61.0m 7 Ef -18978.627881Ha -20.4454714Ha 3.82E-05 61.0m 8 Ef -18978.627885Ha -20.4454754Ha 1.85E-05 61.0m 9 Ef -18978.627887Ha -20.4454768Ha 1.07E-05 61.0m 10 Ef -18978.627888Ha -20.4454781Ha 5.08E-06 61.0m 11 Ef -18978.627889Ha -20.4454790Ha 2.28E-06 61.1m 12 Ef -18978.627890Ha -20.4454796Ha 9.63E-07 61.1m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17087Ha -4.650eV Energy of Lowest Unoccupied Molecular Orbital: -0.11479Ha -3.124eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.722241 18.617679 17.780950 0.000333 -0.000033 0.000059 df S 13.177628 19.556685 21.499533 -0.000295 0.000055 -0.000043 df Au 16.922262 21.151202 8.952031 0.000126 -0.000027 0.000171 df S 14.808325 22.450842 5.076742 0.000011 -0.000062 -0.000114 df Au 18.006602 24.252372 13.456996 -0.000321 0.000366 -0.000461 df Au 21.998385 26.874771 15.861920 -0.000083 -0.001955 0.000529 df Au 13.367158 25.557095 10.957080 0.000046 -0.001697 -0.000318 df Au 14.633277 15.399637 13.328677 -0.000234 0.000197 -0.000052 df Au 10.273644 17.615239 15.523305 0.001099 0.000871 -0.000002 df Au 15.881549 10.744295 10.887090 0.001360 0.001033 -0.000561 df Au 23.403917 22.426612 13.605656 -0.000140 -0.000313 0.000123 df Au 27.007013 20.147444 16.625918 0.001442 -0.000338 0.000017 df Au 21.898159 26.268572 10.475301 -0.000209 0.001634 -0.000332 df Au 27.609412 20.401911 11.329575 -0.001155 0.000790 -0.000443 df Au 13.601842 20.948675 13.328655 0.000287 0.000347 -0.000544 df S 7.206416 14.896027 17.520767 -0.000316 -0.000114 -0.000319 df S 31.600102 18.777730 9.744435 0.000098 -0.000308 0.000224 df Au 24.086317 16.960231 13.586501 0.000342 0.000092 -0.000627 df Au 20.163341 21.591339 17.907531 -0.000134 -0.000112 0.000343 df S 22.158430 23.210807 21.711430 0.000085 0.000070 -0.000063 df Au 22.049629 19.549954 9.093125 -0.000143 -0.000045 0.000077 df S 24.337057 20.749081 5.285238 -0.000053 -0.000002 -0.000055 df Au 24.179075 12.082847 15.780994 -0.001522 0.001163 0.000739 df S 21.401075 29.036468 6.911003 -0.000145 0.000086 0.000141 df S 21.107285 30.809051 18.001629 -0.000197 0.000555 -0.000660 df Au 19.719147 13.184246 13.408536 0.000019 0.000171 -0.000376 df S 28.020238 10.854936 17.916049 0.000444 -0.000132 -0.000466 df Au 23.904898 12.734393 10.395709 0.001167 -0.000866 -0.000181 df S 26.656119 12.030128 6.848220 0.000150 -0.000090 0.000174 df S 30.381050 19.244848 19.559580 0.000241 -0.000157 -0.000102 df Au 15.853582 11.151993 16.237281 -0.001120 -0.001323 0.000037 df S 13.382068 8.761023 19.220315 -0.000150 -0.000134 -0.000349 df S 12.590689 8.209006 8.986025 -0.000301 0.000101 0.000489 df S 12.903803 29.790531 9.268506 0.000022 0.000036 -0.000101 df Au 20.526299 16.231881 17.865051 -0.000178 0.000109 0.000114 df S 20.843829 13.661120 21.661344 0.000089 -0.000079 0.000017 df Au 18.088480 15.925032 8.939640 0.000101 -0.000406 0.000106 df S 18.116681 13.472100 5.046932 -0.000148 0.000191 -0.000058 df Au 13.670298 25.262566 16.285401 -0.000059 0.001279 0.000325 df Au 11.046449 17.704259 10.192783 -0.001123 -0.000747 0.000265 df S 8.643621 15.843602 6.809858 0.000088 -0.000061 0.000064 df S 12.589902 28.622595 19.163927 -0.000147 0.000418 -0.000588 df Au 10.334886 11.857099 18.322091 0.000619 0.000359 0.000718 df Au 10.653850 12.054928 7.916814 0.000181 0.000071 -0.000458 df Au 16.859108 29.675929 18.553560 0.000367 -0.000663 0.001026 df Au 17.159051 29.382965 8.108773 0.000086 0.000125 -0.000061 df Au 29.161144 15.072412 18.652634 -0.000636 0.000192 0.000375 df Au 29.087813 15.414035 8.319778 -0.000143 0.000154 -0.000308 df Au 19.903019 9.953824 7.107898 0.000150 0.000015 0.000011 df S 21.739502 6.274421 8.817911 -0.000060 -0.000102 -0.000029 df Au 20.937793 6.500605 13.176329 -0.000013 -0.000034 0.000061 df Au 20.486681 9.845727 19.391947 0.000037 0.000073 -0.000009 df S 20.266831 5.812832 17.503057 -0.000187 0.000044 -0.000041 df Au 26.449430 24.085630 7.332919 0.000064 -0.000107 -0.000053 df S 28.617503 27.579080 9.039637 0.000017 0.000100 -0.000009 df Au 28.667352 26.817660 13.413056 -0.000044 0.000032 0.000022 df Au 25.708554 24.828863 19.559759 0.000013 0.000002 0.000023 df S 29.365660 26.681847 17.791591 -0.000001 0.000033 0.000040 df Au 10.803527 22.637618 7.000302 -0.000049 0.000074 -0.000026 df S 6.638064 22.859794 8.573713 0.000012 0.000074 0.000009 df Au 7.141079 23.366631 12.950916 -0.000062 -0.000185 0.000089 df Au 10.123775 21.839057 19.197073 -0.000022 0.000013 -0.000005 df S 6.823917 24.166500 17.300749 0.000045 0.000042 0.000018 df Au 18.924127 18.828604 13.423370 0.000059 -0.000675 0.001187 df C 5.450963 15.621428 8.172263 -0.000070 -0.000050 0.000001 df C 13.578677 6.921061 5.911928 -0.000010 0.000059 -0.000008 df C 6.416713 16.050863 20.705957 -0.000105 0.000034 0.000082 df C 12.491452 5.970623 17.341911 0.000027 -0.000040 -0.000057 df C 3.892975 22.512517 18.152341 0.000057 -0.000060 -0.000034 df C 5.369766 25.933715 7.580797 0.000001 -0.000046 -0.000003 df C 14.639323 19.544850 3.187280 0.000022 0.000129 0.000104 df C 14.991689 22.008138 23.159291 0.000071 -0.000035 -0.000008 df C 10.780236 30.777733 17.120119 -0.000006 0.000019 -0.000016 df C 22.337599 30.738835 21.253882 -0.000047 0.000017 -0.000070 df C 22.902830 31.997943 7.939206 -0.000198 -0.000284 -0.000116 df C 11.204624 29.778132 6.237050 0.000410 -0.000124 0.000356 df C 21.953317 22.384703 3.364077 0.000026 -0.000014 0.000004 df C 31.951084 27.231472 8.141684 0.000011 0.000014 0.000013 df C 29.221310 30.039835 18.661491 -0.000025 -0.000053 -0.000010 df C 23.338891 20.375175 23.330851 -0.000002 0.000007 -0.000019 df C 33.201647 19.865487 17.622365 -0.000036 -0.000004 -0.000024 df C 27.309752 9.693885 21.117171 -0.000028 -0.000013 0.000029 df C 28.409226 9.150868 7.693096 -0.000038 0.000037 -0.000002 df C 32.573874 20.383107 6.816264 -0.000040 0.000026 0.000021 df C 20.757941 14.771414 3.211551 0.000055 0.000020 0.000035 df C 19.714297 3.640283 7.815881 0.000032 0.000026 -0.000012 df C 23.165188 4.156022 18.458918 0.000200 -0.000151 0.000074 df C 17.765527 14.050778 23.217199 -0.000116 0.000007 0.000063 df H 4.358468 14.281232 7.027432 0.000019 0.000006 0.000007 df H 4.611797 17.514296 8.058565 0.000003 0.000010 0.000002 df H 5.511585 14.997709 10.145113 0.000007 0.000021 0.000004 df H 11.877983 6.614103 4.766064 0.000004 0.000007 -0.000002 df H 14.515101 5.105607 6.253631 -0.000025 -0.000022 -0.000010 df H 14.876839 8.205844 4.938199 0.000012 -0.000016 0.000013 df H 8.106569 16.639462 21.743280 0.000015 0.000015 -0.000005 df H 5.462926 14.507435 21.710730 0.000033 -0.000018 -0.000005 df H 5.125560 17.658115 20.503722 0.000011 -0.000017 -0.000010 df H 14.123914 4.692369 17.351259 0.000005 -0.000000 0.000007 df H 12.014395 6.488139 15.394883 -0.000014 0.000002 0.000005 df H 10.866470 5.066419 18.261270 -0.000011 -0.000005 0.000008 df H 3.688663 22.602834 20.214096 0.000008 -0.000020 0.000006 df H 3.930157 20.545451 17.511185 -0.000009 0.000011 -0.000026 df H 2.319128 23.516827 17.249160 -0.000017 0.000028 0.000052 df H 3.389113 26.015003 8.189211 -0.000010 -0.000001 -0.000001 df H 5.479849 26.042679 5.513944 -0.000007 -0.000016 0.000014 df H 6.436432 27.480065 8.442100 0.000011 0.000002 -0.000010 df H 14.043403 17.925205 4.328294 0.000008 -0.000011 -0.000020 df H 16.533182 19.195059 2.421686 0.000004 -0.000009 0.000008 df H 13.304207 19.855196 1.631562 -0.000013 -0.000038 -0.000013 df H 15.630709 23.485799 21.859942 -0.000026 0.000018 0.000010 df H 16.640564 21.096302 24.025490 -0.000014 0.000008 -0.000002 df H 13.776908 22.825810 24.627293 -0.000006 0.000013 0.000003 df H 10.688723 32.622751 18.063237 -0.000004 0.000001 0.000006 df H 8.877766 29.975553 16.927771 0.000007 -0.000008 -0.000018 df H 11.651049 30.972921 15.251845 0.000008 0.000016 0.000010 df H 21.439604 32.291412 22.295182 -0.000000 -0.000004 0.000010 df H 24.386064 31.038319 21.177564 0.000027 -0.000016 0.000012 df H 21.935414 28.934131 22.181022 0.000013 -0.000006 0.000006 df H 22.368234 32.477237 9.880574 0.000007 0.000035 0.000020 df H 22.302343 33.500021 6.642389 0.000015 0.000021 0.000009 df H 24.953961 31.718739 7.821715 0.000054 0.000045 0.000045 df H 9.192635 30.055841 6.646557 -0.000052 0.000079 -0.000069 df H 11.479653 27.989356 5.231221 -0.000066 0.000006 -0.000019 df H 11.897320 31.362190 5.092562 -0.000037 0.000025 -0.000042 df H 20.720268 20.936608 2.540345 -0.000010 0.000008 -0.000018 df H 22.926924 23.414699 1.851162 0.000008 -0.000006 -0.000008 df H 20.821291 23.692366 4.498742 -0.000013 0.000011 0.000007 df H 32.057597 27.123972 6.074503 -0.000005 -0.000013 -0.000004 df H 32.770835 25.535642 8.991923 0.000009 0.000018 0.000006 df H 32.956357 28.914820 8.815843 -0.000028 0.000014 -0.000028 df H 27.470406 30.910363 17.982712 -0.000021 0.000001 0.000016 df H 30.857122 30.981958 17.802460 -0.000020 0.000033 -0.000029 df H 29.345902 30.168208 20.727504 0.000023 0.000014 -0.000012 df H 21.703027 19.396367 24.145080 0.000005 0.000023 0.000014 df H 24.624020 20.986159 24.837905 0.000007 0.000008 0.000006 df H 24.319214 19.107766 22.021575 -0.000010 -0.000009 0.000003 df H 33.478351 21.920740 17.593258 0.000019 0.000001 0.000012 df H 32.971087 19.161503 15.690071 0.000001 0.000000 0.000010 df H 34.820955 18.941593 18.533017 0.000021 0.000002 -0.000006 df H 26.545131 7.776694 20.946939 0.000013 0.000001 -0.000003 df H 25.937094 10.904689 22.081630 0.000003 0.000004 -0.000005 df H 29.092588 9.645194 22.175619 0.000011 -0.000023 -0.000018 df H 29.012917 9.189166 9.672020 -0.000012 -0.000006 -0.000001 df H 30.058433 9.019840 6.442164 -0.000000 0.000001 0.000003 df H 27.134152 7.547634 7.376758 0.000011 0.000000 -0.000024 df H 33.955150 21.839260 7.333297 0.000011 -0.000000 -0.000003 df H 30.947815 21.250032 5.868197 -0.000004 -0.000016 -0.000011 df H 33.474853 18.990613 5.573213 0.000019 0.000000 -0.000004 df H 22.424914 15.094679 4.391023 -0.000016 -0.000018 -0.000027 df H 20.120953 16.568185 2.399018 0.000001 0.000006 0.000015 df H 21.208337 13.438230 1.688721 -0.000002 0.000001 -0.000015 df H 17.801739 3.854383 8.570998 -0.000004 -0.000002 -0.000003 df H 20.563734 1.888143 8.529554 0.000003 -0.000000 -0.000002 df H 19.673253 3.610522 5.743947 0.000003 0.000010 0.000012 df H 24.849868 5.211778 17.886834 -0.000009 0.000032 0.000010 df H 23.157696 2.296526 17.542402 0.000007 0.000035 -0.000043 df H 23.113054 3.921189 20.518758 -0.000011 -0.000014 -0.000010 df H 17.726409 15.945956 24.055543 0.000003 0.000006 -0.000020 df H 17.609748 12.614077 24.703528 0.000009 -0.000000 -0.000006 df H 16.204417 13.858111 21.872391 0.000015 -0.000005 0.000001 df binding energy -20.8408564Ha -567.10880eV -13078.096kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.9216135Ha Electrostatic = 0.8273593Ha Exchange-correlation = 7.3428524Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3953768Ha ===================== Total DFT-D energy = -18979.0232664Ha Total Energy Binding E Time Iter Ef -18979.023266Ha -20.8408564Ha 61.2m 14 Df binding energy extrapolated to T=0K -20.8408564 Ha -567.10880 eV Evaluating last optimization step: Predicted energy change = -0.579E-05 Ha Actual energy change = -0.107E-04 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.319851 9.852051 9.409273 2 S 6.973301 10.348952 11.377063 3 Au 8.954876 11.192734 4.737211 4 S 7.836228 11.880474 2.686496 5 Au 9.528683 12.833802 7.121136 6 Au 11.641044 14.221517 8.393766 7 Au 7.073595 13.524232 5.798237 8 Au 7.743597 8.149137 7.053232 9 Au 5.436578 9.321583 8.214579 10 Au 8.404154 5.685636 5.761200 11 Au 12.384820 11.867652 7.199803 12 Au 14.291496 10.661568 8.798057 13 Au 11.588007 13.900730 5.543290 14 Au 14.610272 10.796226 5.995353 15 Au 7.197785 11.085561 7.053221 16 S 3.813471 7.882638 9.271591 17 S 16.722054 9.936747 5.156533 18 Au 12.745930 8.974968 7.189667 19 Au 10.669981 11.425644 9.476257 20 S 11.725736 12.282630 11.489194 21 Au 11.668161 10.345390 4.811875 22 S 12.878616 10.979941 2.796828 23 Au 12.795015 6.393967 8.350943 24 S 11.324961 15.365437 3.657145 25 S 11.169494 16.303448 9.526052 26 Au 10.434923 6.976802 7.095492 27 S 14.827672 5.744185 9.480765 28 Au 12.649927 6.738750 5.501172 29 S 14.105810 6.366070 3.623922 30 S 16.076959 10.183935 10.350484 31 Au 8.389354 5.901381 8.592399 32 S 7.081486 4.636134 10.170952 33 S 6.662706 4.344019 4.755200 34 S 6.828398 15.764470 4.904682 35 Au 10.862049 8.589541 9.453778 36 S 11.030079 7.229153 11.462690 37 Au 9.572011 8.427164 4.730654 38 S 9.586935 7.129128 2.670721 39 Au 7.234010 13.368374 8.617863 40 Au 5.845529 9.368690 5.393788 41 S 4.574007 8.384073 3.603622 42 S 6.662289 15.146425 10.141113 43 Au 5.468986 6.274506 9.695633 44 Au 5.637775 6.379193 4.189397 45 Au 8.921456 15.703826 9.818121 46 Au 9.080179 15.548796 4.290978 47 Au 15.431413 7.975977 9.870549 48 Au 15.392608 8.156756 4.402637 49 Au 10.532224 5.267337 3.761338 50 S 11.504049 3.320280 4.666238 51 Au 11.079803 3.439972 6.972613 52 Au 10.841084 5.210135 10.261777 53 S 10.724745 3.076018 9.262219 54 Au 13.996436 12.745566 3.880413 55 S 15.143731 14.594220 4.783570 56 Au 15.170109 14.191294 7.097883 57 Au 13.604381 13.138868 10.350579 58 S 15.539638 14.119426 9.414904 59 Au 5.716980 11.979311 3.704400 60 S 3.512712 12.096882 4.537013 61 Au 3.778896 12.365088 6.853330 62 Au 5.357271 11.556731 10.158653 63 S 3.611061 12.788361 9.155162 64 Au 10.014217 9.963668 7.103341 65 C 2.884525 8.266504 4.324575 66 C 7.185526 3.662468 3.128458 67 C 3.395578 8.493751 10.957121 68 C 6.610192 3.159518 9.176944 69 C 2.060074 11.913111 9.605805 70 C 2.841558 13.723531 4.011585 71 C 7.746796 10.342689 1.686636 72 C 7.933260 11.646205 12.255369 73 C 5.704655 16.286875 9.059577 74 C 11.820548 16.266291 11.247070 75 C 12.119656 16.932582 4.201247 76 C 5.929232 15.757909 3.300505 77 C 11.617195 11.845475 1.780193 78 C 16.907786 14.410274 4.308394 79 C 15.463251 15.896396 9.875236 80 C 12.350409 10.782078 12.346155 81 C 17.569555 10.512363 9.325354 82 C 14.451699 5.129783 11.174726 83 C 15.033515 4.842431 4.071011 84 C 17.237352 10.786276 3.607012 85 C 10.984629 7.816695 1.699480 86 C 10.432356 1.926355 4.135986 87 C 12.258489 2.199272 9.768039 88 C 9.401112 7.435351 12.286013 89 H 2.306402 7.557303 3.718757 90 H 2.440458 9.268166 4.264409 91 H 2.916605 7.936446 5.368562 92 H 6.285558 3.500033 2.522092 93 H 7.681060 2.701771 3.309279 94 H 7.872484 4.342346 2.613182 95 H 4.289812 8.805224 11.506048 96 H 2.890856 7.677004 11.488823 97 H 2.712330 9.344272 10.850102 98 H 7.474053 2.483095 9.181891 99 H 6.357744 3.433375 8.146621 100 H 5.750288 2.681034 9.663448 101 H 1.951957 11.960904 10.696839 102 H 2.079750 10.872185 9.266520 103 H 1.227230 12.444569 9.127862 104 H 1.793442 13.766547 4.333544 105 H 2.899811 13.781192 2.917854 106 H 3.406013 14.541824 4.467367 107 H 7.431449 9.485610 2.290435 108 H 8.748983 10.157588 1.281501 109 H 7.040283 10.506917 0.863385 110 H 8.271415 12.428150 11.567783 111 H 8.805807 11.163682 12.713742 112 H 7.290426 12.078898 13.032202 113 H 5.656229 17.263216 9.558653 114 H 4.697911 15.862380 8.957791 115 H 6.165470 16.390164 8.070929 116 H 11.345350 17.087879 11.798102 117 H 12.904549 16.424771 11.206684 118 H 11.607721 15.311283 11.737692 119 H 11.836760 17.186214 5.228575 120 H 11.801892 17.727448 3.515001 121 H 13.205067 16.784834 4.139073 122 H 4.864533 15.904866 3.517207 123 H 6.074771 14.811329 2.768243 124 H 6.295790 16.596156 2.694868 125 H 10.964694 11.079176 1.344292 126 H 12.132406 12.390525 0.979593 127 H 11.018153 12.537460 2.380632 128 H 16.964150 14.353388 3.214488 129 H 17.341579 13.512880 4.758321 130 H 17.439753 15.301064 4.665143 131 H 14.536713 16.357060 9.516042 132 H 16.328886 16.394946 9.420656 133 H 15.529183 15.964328 10.968523 134 H 11.484747 10.264115 12.777026 135 H 13.030470 11.105397 13.143653 136 H 12.869174 10.111394 11.653316 137 H 17.715980 11.599956 9.309951 138 H 17.447548 10.139831 8.302828 139 H 18.426456 10.023459 9.807250 140 H 14.047079 4.115249 11.084643 141 H 13.725319 5.770513 11.685095 142 H 15.395134 5.104017 11.734832 143 H 15.352975 4.862697 5.118213 144 H 15.906238 4.773094 3.409046 145 H 14.358775 3.994036 3.903612 146 H 17.968292 11.556839 3.880614 147 H 16.376879 11.245033 3.105316 148 H 17.714129 10.049399 2.949217 149 H 11.866754 7.987760 2.323629 150 H 10.647550 8.767506 1.269505 151 H 11.222968 7.111205 0.893632 152 H 9.420275 2.039652 4.535577 153 H 10.881859 0.999162 4.513645 154 H 10.410637 1.910606 3.039566 155 H 13.149984 2.757954 9.465305 156 H 12.254525 1.215269 9.283039 157 H 12.230901 2.075004 10.858059 158 H 9.380412 8.438236 12.729645 159 H 9.318677 6.675082 13.072544 160 H 8.575008 7.333396 11.574371 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.542E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.053238 Norm of Displacement of Cartesian Coordinates: 0.071006 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 141 -18979.0232664 -0.0000107 0.000173 0.018169 Step 141 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.106826E-04 | 0.100000E-04 | Ha | No | <-- DELOC | |F|max | 0.173047E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.181694E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Total Energy Binding E Cnvgnce Time Iter Ef -18978.627841Ha -20.4454313Ha 1.47E-02 61.3m 1 Ef -18978.620870Ha -20.4384603Ha 1.15E-02 61.3m 2 Ef -18978.628722Ha -20.4463116Ha 2.52E-03 61.3m 3 Ef -18978.628013Ha -20.4456030Ha 1.22E-03 61.3m 4 Ef -18978.627907Ha -20.4454969Ha 8.42E-04 61.3m 5 Ef -18978.627869Ha -20.4454586Ha 5.82E-04 61.4m 6 Ef -18978.627866Ha -20.4454564Ha 9.13E-05 61.4m 7 Ef -18978.627887Ha -20.4454774Ha 3.82E-05 61.4m 8 Ef -18978.627891Ha -20.4454814Ha 1.85E-05 61.4m 9 Ef -18978.627893Ha -20.4454828Ha 1.07E-05 61.4m 10 Ef -18978.627894Ha -20.4454841Ha 5.36E-06 61.5m 11 Ef -18978.627895Ha -20.4454850Ha 2.34E-06 61.5m 12 Ef -18978.627896Ha -20.4454856Ha 9.87E-07 61.5m 13 Message: SCF converged Smearing energy -kTS_e= -0.000000Ha Energy of Highest Occupied Molecular Orbital: -0.17087Ha -4.650eV Energy of Lowest Unoccupied Molecular Orbital: -0.11479Ha -3.123eV HOMO is orbital number 680 LUMO is orbital number 681 DFT-D corrected derivatives: df ATOMIC COORDINATES (au) DERIVATIVES (au) df x y z x y z df Au 15.720856 18.617769 17.779957 0.000349 -0.000041 0.000116 df S 13.177398 19.555505 21.498912 -0.000274 0.000035 -0.000078 df Au 16.921966 21.149822 8.950938 0.000118 -0.000050 0.000177 df S 14.808651 22.448821 5.076456 0.000045 -0.000088 -0.000044 df Au 18.007356 24.251688 13.454830 -0.000387 0.000337 -0.000512 df Au 22.000002 26.874974 15.861516 -0.000025 -0.001914 0.000534 df Au 13.369101 25.556549 10.955777 0.000070 -0.001732 -0.000289 df Au 14.632314 15.399427 13.327920 -0.000226 0.000194 -0.000009 df Au 10.271638 17.615648 15.521233 0.001028 0.000834 0.000011 df Au 15.879264 10.743702 10.886169 0.001349 0.000985 -0.000600 df Au 23.403748 22.426649 13.603663 -0.000062 -0.000354 0.000084 df Au 27.005621 20.147412 16.626207 0.001444 -0.000348 0.000099 df Au 21.897791 26.271529 10.475268 -0.000245 0.001697 -0.000393 df Au 27.608247 20.401893 11.328883 -0.001193 0.000831 -0.000456 df Au 13.601536 20.947796 13.325578 0.000315 0.000451 -0.000580 df S 7.206813 14.894168 17.517472 -0.000229 -0.000182 -0.000307 df S 31.601679 18.780115 9.747642 0.000121 -0.000254 0.000211 df Au 24.085382 16.959815 13.586413 0.000337 0.000040 -0.000607 df Au 20.162746 21.590116 17.906106 -0.000139 -0.000138 0.000369 df S 22.155455 23.209135 21.711099 0.000059 0.000050 -0.000068 df Au 22.048914 19.549820 9.091598 -0.000188 -0.000015 0.000032 df S 24.336329 20.748139 5.284141 -0.000037 -0.000012 -0.000007 df Au 24.177766 12.082749 15.780319 -0.001553 0.001171 0.000728 df S 21.407140 29.042348 6.913094 -0.000243 0.000019 0.000208 df S 21.109393 30.808310 18.003595 -0.000180 0.000532 -0.000620 df Au 19.718053 13.183802 13.407667 0.000083 0.000191 -0.000299 df S 28.019907 10.858380 17.915963 0.000477 -0.000168 -0.000460 df Au 23.903674 12.734107 10.395255 0.001147 -0.000894 -0.000186 df S 26.658489 12.031718 6.850616 0.000140 -0.000091 0.000211 df S 30.384980 19.247913 19.554932 0.000274 -0.000155 -0.000134 df Au 15.853376 11.151854 16.237047 -0.001058 -0.001288 0.000019 df S 13.380826 8.760381 19.220718 -0.000220 -0.000178 -0.000302 df S 12.589181 8.209420 8.982253 -0.000341 0.000117 0.000481 df S 12.909081 29.788798 9.264389 0.000201 0.000012 -0.000004 df Au 20.523286 16.230949 17.863464 -0.000205 0.000077 0.000133 df S 20.841130 13.662612 21.659992 0.000044 -0.000039 -0.000028 df Au 18.088082 15.925389 8.937142 0.000095 -0.000345 0.000031 df S 18.117089 13.471590 5.045608 -0.000063 0.000211 -0.000045 df Au 13.671296 25.258777 16.284458 -0.000059 0.001246 0.000340 df Au 11.043246 17.703042 10.191735 -0.001178 -0.000732 0.000268 df S 8.634003 15.841558 6.813864 0.000090 -0.000065 0.000054 df S 12.592198 28.618697 19.162574 -0.000151 0.000374 -0.000632 df Au 10.334841 11.856567 18.319443 0.000577 0.000406 0.000663 df Au 10.648575 12.053941 7.917119 0.000231 0.000020 -0.000461 df Au 16.861300 29.674016 18.553906 0.000390 -0.000653 0.001028 df Au 17.164135 29.385370 8.106373 0.000065 0.000101 -0.000067 df Au 29.162599 15.076232 18.648696 -0.000628 0.000251 0.000359 df Au 29.090554 15.415631 8.322010 -0.000125 0.000181 -0.000344 df Au 19.902596 9.954741 7.108932 0.000133 -0.000013 0.000009 df S 21.739336 6.277174 8.821183 -0.000084 -0.000033 0.000031 df Au 20.937978 6.501405 13.179003 -0.000011 -0.000030 0.000032 df Au 20.485715 9.846600 19.391562 0.000051 0.000096 -0.000029 df S 20.267566 5.812408 17.505269 -0.000184 0.000030 -0.000078 df Au 26.448660 24.084132 7.332451 0.000057 -0.000098 -0.000061 df S 28.616762 27.575923 9.041858 -0.000002 0.000057 0.000022 df Au 28.665590 26.814559 13.415168 -0.000047 0.000040 0.000028 df Au 25.706221 24.827728 19.560975 -0.000003 -0.000007 0.000021 df S 29.364541 26.678822 17.793468 -0.000002 0.000016 0.000015 df Au 10.804119 22.635892 7.000348 -0.000028 0.000052 -0.000025 df S 6.638502 22.858361 8.573176 0.000033 0.000032 0.000004 df Au 7.141088 23.366563 12.950229 -0.000071 -0.000170 0.000078 df Au 10.123732 21.838350 19.196669 -0.000006 0.000036 -0.000007 df S 6.825268 24.167263 17.299997 0.000079 0.000035 0.000004 df Au 18.923473 18.828424 13.421837 0.000057 -0.000637 0.001174 df C 5.444973 15.619274 8.184796 -0.000085 -0.000012 -0.000017 df C 13.578513 6.927135 5.906240 -0.000056 0.000129 -0.000028 df C 6.415610 16.049524 20.702136 -0.000021 0.000045 0.000144 df C 12.490188 5.970386 17.342157 0.000009 -0.000004 -0.000033 df C 3.892264 22.516920 18.152327 0.000037 -0.000089 -0.000028 df C 5.369628 25.932106 7.579827 0.000034 -0.000015 0.000013 df C 14.636655 19.543908 3.185461 0.000011 0.000103 0.000112 df C 14.991482 22.006987 23.158822 0.000074 -0.000080 0.000052 df C 10.781160 30.773614 17.119573 -0.000062 0.000042 -0.000018 df C 22.339824 30.737267 21.255664 -0.000066 0.000119 -0.000072 df C 22.909850 32.001961 7.947164 -0.000100 -0.000215 -0.000038 df C 11.208522 29.774411 6.232551 0.000336 -0.000080 0.000175 df C 21.951627 22.383968 3.363960 -0.000106 -0.000145 -0.000044 df C 31.950695 27.228601 8.145093 -0.000000 0.000031 -0.000018 df C 29.222549 30.037058 18.662891 -0.000041 -0.000059 -0.000013 df C 23.337941 20.373650 23.328889 0.000118 0.000057 -0.000146 df C 33.202249 19.866915 17.612998 -0.000107 -0.000012 0.000022 df C 27.307773 9.702732 21.118541 -0.000028 0.000088 0.000039 df C 28.410144 9.151499 7.695479 -0.000030 0.000025 -0.000028 df C 32.576589 20.383863 6.819307 -0.000068 0.000028 0.000057 df C 20.757848 14.769005 3.208908 -0.000007 -0.000067 0.000038 df C 19.715536 3.642532 7.817670 0.000056 0.000030 0.000022 df C 23.167128 4.158406 18.462256 0.000205 -0.000065 0.000118 df C 17.763230 14.050717 23.216477 -0.000075 -0.000002 0.000044 df H 4.348333 14.281342 7.041209 0.000015 -0.000012 0.000009 df H 4.606628 17.512743 8.076734 0.000016 0.000002 0.000008 df H 5.510783 14.992398 10.156517 0.000004 0.000017 0.000016 df H 11.877680 6.615185 4.761878 -0.000002 -0.000012 0.000005 df H 14.521993 5.114886 6.245581 -0.000004 -0.000027 -0.000008 df H 14.871344 8.217036 4.932270 0.000034 -0.000035 0.000024 df H 8.105076 16.635639 21.741218 -0.000006 0.000002 -0.000030 df H 5.458195 14.507213 21.705097 0.000010 -0.000002 -0.000028 df H 5.126592 17.658275 20.498231 -0.000006 -0.000029 -0.000032 df H 14.123018 4.692582 17.349625 0.000000 -0.000000 -0.000005 df H 12.011615 6.488290 15.395628 -0.000006 0.000001 0.000013 df H 10.866307 5.065089 18.262336 0.000002 -0.000005 0.000006 df H 3.688041 22.607612 20.214105 -0.000011 -0.000016 0.000018 df H 3.926796 20.549850 17.511095 -0.000008 0.000021 -0.000031 df H 2.319997 23.523682 17.249219 -0.000005 0.000043 0.000055 df H 3.389342 26.013332 8.189495 -0.000013 -0.000006 -0.000007 df H 5.477721 26.040067 5.512758 -0.000036 -0.000019 -0.000009 df H 6.436522 27.479034 8.439869 0.000001 0.000012 0.000003 df H 14.038241 17.924610 4.325669 -0.000011 0.000000 -0.000010 df H 16.529988 19.192232 2.419328 0.000003 -0.000001 -0.000022 df H 13.302144 19.857441 1.629883 0.000001 -0.000020 -0.000013 df H 15.630184 23.484884 21.859434 -0.000024 0.000048 0.000001 df H 16.640716 21.095380 24.024524 -0.000002 0.000010 -0.000023 df H 13.776657 22.824986 24.626601 -0.000014 0.000040 -0.000017 df H 10.690489 32.618781 18.062380 0.000011 -0.000005 -0.000004 df H 8.878705 29.971133 16.928574 0.000014 -0.000019 -0.000014 df H 11.651179 30.968388 15.250902 0.000017 0.000015 0.000023 df H 21.442465 32.289645 22.297712 -0.000006 -0.000021 0.000016 df H 24.388461 31.035229 21.178853 0.000025 -0.000065 0.000003 df H 21.937484 28.932224 22.182210 0.000035 -0.000027 0.000003 df H 22.373471 32.478662 9.888610 -0.000007 0.000029 0.000006 df H 22.311408 33.506034 6.651629 0.000016 0.000024 -0.000007 df H 24.960727 31.721048 7.830619 0.000038 0.000034 0.000020 df H 9.196303 30.048927 6.642892 -0.000060 0.000049 -0.000074 df H 11.485531 27.985480 5.227654 -0.000081 -0.000018 0.000020 df H 11.899096 31.359464 5.088249 -0.000040 0.000040 -0.000021 df H 20.719084 20.935999 2.539733 0.000043 0.000016 0.000000 df H 22.924877 23.415913 1.852077 0.000010 0.000053 0.000023 df H 20.820615 23.691632 4.499655 0.000046 0.000067 0.000001 df H 32.057906 27.118427 6.078103 -0.000009 -0.000022 0.000002 df H 32.770804 25.534204 8.997846 0.000012 0.000023 0.000023 df H 32.955363 28.913034 8.817545 -0.000011 0.000008 -0.000020 df H 27.473140 30.909294 17.982348 -0.000023 0.000011 0.000002 df H 30.860141 30.977204 17.805158 -0.000016 0.000021 -0.000014 df H 29.345890 30.165835 20.728978 0.000037 0.000025 -0.000005 df H 21.702786 19.391095 24.140414 -0.000007 0.000006 0.000081 df H 24.619168 20.984778 24.839163 -0.000055 -0.000001 0.000042 df H 24.321763 19.109134 22.019589 -0.000045 -0.000003 0.000002 df H 33.479659 21.922048 17.582431 0.000023 -0.000002 0.000006 df H 32.969023 19.162233 15.681208 0.000021 -0.000008 -0.000007 df H 34.822839 18.942886 18.521286 0.000025 -0.000011 -0.000017 df H 26.538489 7.787138 20.950314 0.000019 0.000000 -0.000005 df H 25.938095 10.917355 22.082340 -0.000008 -0.000016 -0.000013 df H 29.090903 9.650041 22.176240 0.000006 -0.000061 -0.000034 df H 29.012567 9.188902 9.674843 -0.000022 -0.000013 0.000009 df H 30.060068 9.020185 6.445486 0.000012 0.000000 0.000002 df H 27.134487 7.548892 7.378108 0.000003 -0.000007 -0.000016 df H 33.957668 21.840253 7.335994 0.000006 -0.000019 -0.000004 df H 30.950973 21.250042 5.869962 0.000011 -0.000035 -0.000006 df H 33.478184 18.990792 5.577350 0.000018 0.000003 -0.000003 df H 22.425284 15.093164 4.387755 0.000014 0.000010 0.000003 df H 20.121041 16.565339 2.395060 0.000003 0.000016 0.000000 df H 21.207446 13.434884 1.686729 -0.000021 0.000016 -0.000018 df H 17.802412 3.855739 8.571677 -0.000012 -0.000000 -0.000023 df H 20.565159 1.890272 8.530870 0.000007 -0.000009 -0.000006 df H 19.675201 3.613711 5.745671 -0.000015 0.000020 0.000003 df H 24.851088 5.214975 17.889667 -0.000020 0.000005 -0.000023 df H 23.161580 2.298511 17.546373 0.000031 0.000017 -0.000045 df H 23.114469 3.923713 20.522095 -0.000033 -0.000043 -0.000009 df H 17.723510 15.945680 24.055337 0.000002 0.000011 -0.000014 df H 17.608446 12.613644 24.702563 0.000009 -0.000001 -0.000007 df H 16.201661 13.857663 21.872209 0.000002 -0.000008 0.000003 df binding energy -20.8408657Ha -567.10905eV -13078.102kcal/mol Energy components: Sum of atomic energies = -18958.1824100Ha Kinetic = -33.9290450Ha Electrostatic = 0.8344086Ha Exchange-correlation = 7.3432286Ha Spin polarization = 5.3059223Ha DFT-D correction = -0.3953801Ha ===================== Total DFT-D energy = -18979.0232757Ha Total Energy Binding E Time Iter Ef -18979.023276Ha -20.8408657Ha 61.6m 14 Df binding energy extrapolated to T=0K -20.8408657 Ha -567.10905 eV Evaluating last optimization step: Predicted energy change = -0.542E-05 Ha Actual energy change = -0.932E-05 Ha ** GEOMETRY OPTIMIZATION IN DELOCALIZED COORDINATES ** ** with INTERNAL CONSTRAINTS ** Searching for a Minimum Input Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.319118 9.852099 9.408748 2 S 6.973179 10.348328 11.376734 3 Au 8.954719 11.192004 4.736632 4 S 7.836401 11.879405 2.686345 5 Au 9.529083 12.833441 7.119989 6 Au 11.641900 14.221624 8.393553 7 Au 7.074624 13.523943 5.797548 8 Au 7.743087 8.149026 7.052831 9 Au 5.435517 9.321799 8.213483 10 Au 8.402944 5.685322 5.760713 11 Au 12.384730 11.867672 7.198749 12 Au 14.290759 10.661551 8.798210 13 Au 11.587812 13.902295 5.543273 14 Au 14.609655 10.796217 5.994986 15 Au 7.197623 11.085096 7.051592 16 S 3.813681 7.881654 9.269847 17 S 16.722888 9.938009 5.158230 18 Au 12.745435 8.974748 7.189620 19 Au 10.669666 11.424997 9.475503 20 S 11.724162 12.281746 11.489019 21 Au 11.667783 10.345319 4.811066 22 S 12.878230 10.979443 2.796247 23 Au 12.794323 6.393916 8.350585 24 S 11.328171 15.368549 3.658252 25 S 11.170610 16.303056 9.527092 26 Au 10.434345 6.976568 7.095032 27 S 14.827496 5.746007 9.480719 28 Au 12.649280 6.738599 5.500932 29 S 14.107065 6.366911 3.625190 30 S 16.079039 10.185557 10.348025 31 Au 8.389245 5.901307 8.592276 32 S 7.080828 4.635794 10.171166 33 S 6.661908 4.344238 4.753204 34 S 6.831192 15.763553 4.902503 35 Au 10.860455 8.589048 9.452938 36 S 11.028651 7.229943 11.461974 37 Au 9.571801 8.427353 4.729332 38 S 9.587151 7.128858 2.670021 39 Au 7.234538 13.366369 8.617364 40 Au 5.843834 9.368047 5.393234 41 S 4.568918 8.382992 3.605742 42 S 6.663504 15.144362 10.140397 43 Au 5.468962 6.274225 9.694232 44 Au 5.634983 6.378671 4.189559 45 Au 8.922616 15.702813 9.818304 46 Au 9.082869 15.550068 4.289708 47 Au 15.432183 7.977999 9.868465 48 Au 15.394058 8.157601 4.403818 49 Au 10.532000 5.267822 3.761885 50 S 11.503961 3.321738 4.667969 51 Au 11.079901 3.440395 6.974028 52 Au 10.840573 5.210597 10.261572 53 S 10.725134 3.075794 9.263390 54 Au 13.996028 12.744774 3.880166 55 S 15.143338 14.592550 4.784745 56 Au 15.169177 14.189653 7.099001 57 Au 13.603146 13.138268 10.351222 58 S 15.539046 14.117825 9.415898 59 Au 5.717294 11.978398 3.704425 60 S 3.512944 12.096124 4.536729 61 Au 3.778901 12.365053 6.852966 62 Au 5.357248 11.556357 10.158440 63 S 3.611776 12.788765 9.154764 64 Au 10.013871 9.963573 7.102530 65 C 2.881356 8.265364 4.331208 66 C 7.185440 3.665682 3.125448 67 C 3.394994 8.493042 10.955099 68 C 6.609523 3.159392 9.177074 69 C 2.059697 11.915441 9.605798 70 C 2.841485 13.722679 4.011072 71 C 7.745384 10.342191 1.685674 72 C 7.933151 11.645596 12.255121 73 C 5.705144 16.284695 9.059288 74 C 11.821726 16.265461 11.248013 75 C 12.123371 16.934708 4.205458 76 C 5.931295 15.755940 3.298124 77 C 11.616301 11.845086 1.780131 78 C 16.907580 14.408755 4.310197 79 C 15.463907 15.894926 9.875976 80 C 12.349907 10.781272 12.345116 81 C 17.569873 10.513119 9.320397 82 C 14.450651 5.134465 11.175451 83 C 15.034001 4.842765 4.072272 84 C 17.238789 10.786676 3.608622 85 C 10.984580 7.815421 1.698081 86 C 10.433012 1.927545 4.136933 87 C 12.259516 2.200534 9.769805 88 C 9.399897 7.435319 12.285630 89 H 2.301039 7.557361 3.726047 90 H 2.437722 9.267344 4.274024 91 H 2.916181 7.933635 5.374597 92 H 6.285398 3.500605 2.519877 93 H 7.684708 2.706681 3.305019 94 H 7.869577 4.348268 2.610045 95 H 4.289022 8.803201 11.504957 96 H 2.888352 7.676886 11.485843 97 H 2.712876 9.344357 10.847197 98 H 7.473579 2.483208 9.181026 99 H 6.356273 3.433455 8.147016 100 H 5.750202 2.680330 9.664012 101 H 1.951627 11.963433 10.696844 102 H 2.077971 10.874512 9.266472 103 H 1.227690 12.448197 9.127894 104 H 1.793563 13.765663 4.333694 105 H 2.898685 13.779810 2.917226 106 H 3.406061 14.541279 4.466186 107 H 7.428717 9.485295 2.289045 108 H 8.747293 10.156092 1.280253 109 H 7.039191 10.508105 0.862497 110 H 8.271137 12.427666 11.567514 111 H 8.805888 11.163194 12.713231 112 H 7.290293 12.078462 13.031836 113 H 5.657163 17.261116 9.558200 114 H 4.698408 15.860041 8.958216 115 H 6.165539 16.387765 8.070430 116 H 11.346864 17.086944 11.799441 117 H 12.905818 16.423136 11.207366 118 H 11.608817 15.310274 11.738320 119 H 11.839531 17.186968 5.232827 120 H 11.806689 17.730630 3.519891 121 H 13.208648 16.786056 4.143785 122 H 4.866474 15.901207 3.515267 123 H 6.077881 14.809278 2.766355 124 H 6.296730 16.594714 2.692585 125 H 10.964067 11.078854 1.343969 126 H 12.131323 12.391168 0.980077 127 H 11.017795 12.537072 2.381115 128 H 16.964313 14.350454 3.216394 129 H 17.341563 13.512119 4.761455 130 H 17.439227 15.300119 4.666044 131 H 14.538160 16.356494 9.515849 132 H 16.330483 16.392431 9.422084 133 H 15.529176 15.963072 10.969303 134 H 11.484620 10.261326 12.774557 135 H 13.027902 11.104666 13.144319 136 H 12.870522 10.112118 11.652265 137 H 17.716673 11.600648 9.304222 138 H 17.446456 10.140217 8.298138 139 H 18.427453 10.024143 9.801042 140 H 14.043564 4.120776 11.086429 141 H 13.725849 5.777215 11.685471 142 H 15.394243 5.106582 11.735161 143 H 15.352789 4.862558 5.119706 144 H 15.907103 4.773276 3.410804 145 H 14.358952 3.994702 3.904326 146 H 17.969624 11.557364 3.882041 147 H 16.378550 11.245038 3.106250 148 H 17.715892 10.049494 2.951407 149 H 11.866949 7.986958 2.321900 150 H 10.647596 8.766000 1.267411 151 H 11.222497 7.109434 0.892578 152 H 9.420631 2.040369 4.535936 153 H 10.882613 1.000289 4.514342 154 H 10.411668 1.912294 3.040478 155 H 13.150630 2.759646 9.466804 156 H 12.256580 1.216319 9.285140 157 H 12.231650 2.076340 10.859825 158 H 9.378878 8.438090 12.729536 159 H 9.317988 6.674853 13.072033 160 H 8.573550 7.333159 11.574275 ---------------------------------------------------------------------- Hessian Updated using BFGS Update Geometry optimization: predicted energy change is -0.509E-05 Ha New Cartesian Coordinates Obtained by Inverse Iteration Norm of Displacement of Delocalized Coordinates: 0.050610 Norm of Displacement of Cartesian Coordinates: 0.065859 Cycle Total Energy Energy change Max Gradient Max Displacement opt== 142 -18979.0232757 -0.0000093 0.000199 0.017944 Step 142 <-- DELOC <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | Parameter | value | tolerance | units | OK? | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC | delta E | -0.931970E-05 | 0.100000E-04 | Ha | Yes | <-- DELOC | |F|max | 0.199156E-03 | 0.105835E-02 | au | Yes | <-- DELOC | |dR|max | 0.179437E-01 | 0.944863E-02 | au | No | <-- DELOC +-----------+-----------------+-----------------+------------+-----+ <-- DELOC internal constraints # type target actual definition 1 Torsion -9.82 Satisfied 13 ( 0 0 0) 6 ( 0 0 0) 39 ( 0 0 0) 7 ( 0 0 0) 2 Torsion 11.41 Satisfied 7 ( 0 0 0) 39 ( 0 0 0) 9 ( 0 0 0) 40 ( 0 0 0) 3 Torsion -9.48 Satisfied 40 ( 0 0 0) 9 ( 0 0 0) 31 ( 0 0 0) 10 ( 0 0 0) 4 Torsion 11.54 Satisfied 10 ( 0 0 0) 31 ( 0 0 0) 23 ( 0 0 0) 28 ( 0 0 0) 5 Torsion -10.22 Satisfied 28 ( 0 0 0) 23 ( 0 0 0) 12 ( 0 0 0) 14 ( 0 0 0) 6 Torsion 11.53 Satisfied 14 ( 0 0 0) 12 ( 0 0 0) 6 ( 0 0 0) 13 ( 0 0 0) Geometry optimization completed successfully in 142 steps. Final Coordinates (Angstroms) ---------------------------------------------------------------------- ATOM X Y Z 1 Au 8.319118 9.852099 9.408748 2 S 6.973179 10.348328 11.376734 3 Au 8.954719 11.192004 4.736632 4 S 7.836401 11.879405 2.686345 5 Au 9.529083 12.833441 7.119989 6 Au 11.641900 14.221624 8.393553 7 Au 7.074624 13.523943 5.797548 8 Au 7.743087 8.149026 7.052831 9 Au 5.435517 9.321799 8.213483 10 Au 8.402944 5.685322 5.760713 11 Au 12.384730 11.867672 7.198749 12 Au 14.290759 10.661551 8.798210 13 Au 11.587812 13.902295 5.543273 14 Au 14.609655 10.796217 5.994986 15 Au 7.197623 11.085096 7.051592 16 S 3.813681 7.881654 9.269847 17 S 16.722888 9.938009 5.158230 18 Au 12.745435 8.974748 7.189620 19 Au 10.669666 11.424997 9.475503 20 S 11.724162 12.281746 11.489019 21 Au 11.667783 10.345319 4.811066 22 S 12.878230 10.979443 2.796247 23 Au 12.794323 6.393916 8.350585 24 S 11.328171 15.368549 3.658252 25 S 11.170610 16.303056 9.527092 26 Au 10.434345 6.976568 7.095032 27 S 14.827496 5.746007 9.480719 28 Au 12.649280 6.738599 5.500932 29 S 14.107065 6.366911 3.625190 30 S 16.079039 10.185557 10.348025 31 Au 8.389245 5.901307 8.592276 32 S 7.080828 4.635794 10.171166 33 S 6.661908 4.344238 4.753204 34 S 6.831192 15.763553 4.902503 35 Au 10.860455 8.589048 9.452938 36 S 11.028651 7.229943 11.461974 37 Au 9.571801 8.427353 4.729332 38 S 9.587151 7.128858 2.670021 39 Au 7.234538 13.366369 8.617364 40 Au 5.843834 9.368047 5.393234 41 S 4.568918 8.382992 3.605742 42 S 6.663504 15.144362 10.140397 43 Au 5.468962 6.274225 9.694232 44 Au 5.634983 6.378671 4.189559 45 Au 8.922616 15.702813 9.818304 46 Au 9.082869 15.550068 4.289708 47 Au 15.432183 7.977999 9.868465 48 Au 15.394058 8.157601 4.403818 49 Au 10.532000 5.267822 3.761885 50 S 11.503961 3.321738 4.667969 51 Au 11.079901 3.440395 6.974028 52 Au 10.840573 5.210597 10.261572 53 S 10.725134 3.075794 9.263390 54 Au 13.996028 12.744774 3.880166 55 S 15.143338 14.592550 4.784745 56 Au 15.169177 14.189653 7.099001 57 Au 13.603146 13.138268 10.351222 58 S 15.539046 14.117825 9.415898 59 Au 5.717294 11.978398 3.704425 60 S 3.512944 12.096124 4.536729 61 Au 3.778901 12.365053 6.852966 62 Au 5.357248 11.556357 10.158440 63 S 3.611776 12.788765 9.154764 64 Au 10.013871 9.963573 7.102530 65 C 2.881356 8.265364 4.331208 66 C 7.185440 3.665682 3.125448 67 C 3.394994 8.493042 10.955099 68 C 6.609523 3.159392 9.177074 69 C 2.059697 11.915441 9.605798 70 C 2.841485 13.722679 4.011072 71 C 7.745384 10.342191 1.685674 72 C 7.933151 11.645596 12.255121 73 C 5.705144 16.284695 9.059288 74 C 11.821726 16.265461 11.248013 75 C 12.123371 16.934708 4.205458 76 C 5.931295 15.755940 3.298124 77 C 11.616301 11.845086 1.780131 78 C 16.907580 14.408755 4.310197 79 C 15.463907 15.894926 9.875976 80 C 12.349907 10.781272 12.345116 81 C 17.569873 10.513119 9.320397 82 C 14.450651 5.134465 11.175451 83 C 15.034001 4.842765 4.072272 84 C 17.238789 10.786676 3.608622 85 C 10.984580 7.815421 1.698081 86 C 10.433012 1.927545 4.136933 87 C 12.259516 2.200534 9.769805 88 C 9.399897 7.435319 12.285630 89 H 2.301039 7.557361 3.726047 90 H 2.437722 9.267344 4.274024 91 H 2.916181 7.933635 5.374597 92 H 6.285398 3.500605 2.519877 93 H 7.684708 2.706681 3.305019 94 H 7.869577 4.348268 2.610045 95 H 4.289022 8.803201 11.504957 96 H 2.888352 7.676886 11.485843 97 H 2.712876 9.344357 10.847197 98 H 7.473579 2.483208 9.181026 99 H 6.356273 3.433455 8.147016 100 H 5.750202 2.680330 9.664012 101 H 1.951627 11.963433 10.696844 102 H 2.077971 10.874512 9.266472 103 H 1.227690 12.448197 9.127894 104 H 1.793563 13.765663 4.333694 105 H 2.898685 13.779810 2.917226 106 H 3.406061 14.541279 4.466186 107 H 7.428717 9.485295 2.289045 108 H 8.747293 10.156092 1.280253 109 H 7.039191 10.508105 0.862497 110 H 8.271137 12.427666 11.567514 111 H 8.805888 11.163194 12.713231 112 H 7.290293 12.078462 13.031836 113 H 5.657163 17.261116 9.558200 114 H 4.698408 15.860041 8.958216 115 H 6.165539 16.387765 8.070430 116 H 11.346864 17.086944 11.799441 117 H 12.905818 16.423136 11.207366 118 H 11.608817 15.310274 11.738320 119 H 11.839531 17.186968 5.232827 120 H 11.806689 17.730630 3.519891 121 H 13.208648 16.786056 4.143785 122 H 4.866474 15.901207 3.515267 123 H 6.077881 14.809278 2.766355 124 H 6.296730 16.594714 2.692585 125 H 10.964067 11.078854 1.343969 126 H 12.131323 12.391168 0.980077 127 H 11.017795 12.537072 2.381115 128 H 16.964313 14.350454 3.216394 129 H 17.341563 13.512119 4.761455 130 H 17.439227 15.300119 4.666044 131 H 14.538160 16.356494 9.515849 132 H 16.330483 16.392431 9.422084 133 H 15.529176 15.963072 10.969303 134 H 11.484620 10.261326 12.774557 135 H 13.027902 11.104666 13.144319 136 H 12.870522 10.112118 11.652265 137 H 17.716673 11.600648 9.304222 138 H 17.446456 10.140217 8.298138 139 H 18.427453 10.024143 9.801042 140 H 14.043564 4.120776 11.086429 141 H 13.725849 5.777215 11.685471 142 H 15.394243 5.106582 11.735161 143 H 15.352789 4.862558 5.119706 144 H 15.907103 4.773276 3.410804 145 H 14.358952 3.994702 3.904326 146 H 17.969624 11.557364 3.882041 147 H 16.378550 11.245038 3.106250 148 H 17.715892 10.049494 2.951407 149 H 11.866949 7.986958 2.321900 150 H 10.647596 8.766000 1.267411 151 H 11.222497 7.109434 0.892578 152 H 9.420631 2.040369 4.535936 153 H 10.882613 1.000289 4.514342 154 H 10.411668 1.912294 3.040478 155 H 13.150630 2.759646 9.466804 156 H 12.256580 1.216319 9.285140 157 H 12.231650 2.076340 10.859825 158 H 9.378878 8.438090 12.729536 159 H 9.317988 6.674853 13.072033 160 H 8.573550 7.333159 11.574275 ---------------------------------------------------------------------- +++ Entering Properties Section +++ Message: License checkin of MS_dmol successful Message: DMol3 job finished successfully time all done 61.62m 3697.45s Peak memory usage: 1641688 kB on current thread (from 1635892 to 1655544 kB on other threads) DMol3.pl message: DMol3 job finished in 1 hr 9 min 40 sec.